USER MOD reduce.3.24.130724 H: found=0, std=0, add=724, rem=0, adj=26 USER MOD reduce.3.24.130724 removed 725 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 82 HIS : no HD1:sc= -0.737 X(o=-2.6,f=-2.8) USER MOD Set 1.2: A 91 HIS : no HD1:sc= -1.87! K(o=-2.6!,f=-3.5) USER MOD Set 1.3: A 95 GLN : amide:sc= 0.0116 K(o=-2.6,f=-3.1) USER MOD Set 2.1: A 45 THR OG1 : rot 42:sc= 0.941 USER MOD Set 2.2: A 46 HIS :FLIP no HD1:sc= 0.146 F(o=0.35,f=1.1) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -4.69! C(o=-4.7!,f=-12!) USER MOD Single : A 23 THR OG1 : rot -24:sc= -1.6 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -1.98! C(o=-2!,f=-4.5!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc=-0.00267 USER MOD Single : A 40 THR OG1 : rot 18:sc= 0.876 USER MOD Single : A 42 SER OG : rot -50:sc= 0.807 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0635) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot -147:sc= -2.53! USER MOD Single : A 65 HIS :FLIP no HD1:sc= -1.61 F(o=-2.9,f=-1.6) USER MOD Single : A 67 GLN :FLIP amide:sc= -3.17! C(o=-5.5!,f=-3.2!) USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot -68:sc= 1.55 USER MOD Single : A 73 ASN :FLIP amide:sc= 0 F(o=-0.63,f=0) USER MOD Single : A 75 SER OG : rot 180:sc= 0.0121 USER MOD Single : A 76 SER OG : rot 180:sc= 0 USER MOD Single : A 77 THR OG1 : rot 97:sc= 1.25 USER MOD Single : A 84 THR OG1 : rot -160:sc= -0.816 USER MOD Single : A 86 HIS :FLIP no HD1:sc= -0.175 F(o=-0.88,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 6 -12.552 4.953 -7.299 1.00 0.30 N ATOM 60 CA LEU A 6 -11.485 4.299 -8.032 1.00 0.23 C ATOM 61 C LEU A 6 -11.128 2.961 -7.394 1.00 0.22 C ATOM 62 O LEU A 6 -11.301 1.906 -8.004 1.00 0.31 O ATOM 63 CB LEU A 6 -10.258 5.210 -8.065 1.00 0.21 C ATOM 64 CG LEU A 6 -8.952 4.548 -8.507 1.00 0.23 C ATOM 65 CD1 LEU A 6 -9.090 3.941 -9.893 1.00 0.29 C ATOM 66 CD2 LEU A 6 -7.826 5.564 -8.479 1.00 0.29 C ATOM 0 HA LEU A 6 -11.825 4.108 -9.050 1.00 0.23 H new ATOM 0 HB2 LEU A 6 -10.466 6.044 -8.735 1.00 0.21 H new ATOM 0 HB3 LEU A 6 -10.113 5.629 -7.069 1.00 0.21 H new ATOM 0 HG LEU A 6 -8.720 3.741 -7.813 1.00 0.23 H new ATOM 0 HD11 LEU A 6 -8.147 3.477 -10.183 1.00 0.29 H new ATOM 0 HD12 LEU A 6 -9.877 3.187 -9.883 1.00 0.29 H new ATOM 0 HD13 LEU A 6 -9.345 4.723 -10.609 1.00 0.29 H new ATOM 0 HD21 LEU A 6 -6.898 5.087 -8.795 1.00 0.29 H new ATOM 0 HD22 LEU A 6 -8.060 6.386 -9.156 1.00 0.29 H new ATOM 0 HD23 LEU A 6 -7.709 5.950 -7.466 1.00 0.29 H new ATOM 78 N LEU A 7 -10.636 3.005 -6.167 1.00 0.16 N ATOM 79 CA LEU A 7 -10.261 1.793 -5.469 1.00 0.15 C ATOM 80 C LEU A 7 -11.451 1.192 -4.748 1.00 0.20 C ATOM 81 O LEU A 7 -11.569 -0.012 -4.633 1.00 0.22 O ATOM 82 CB LEU A 7 -9.145 2.076 -4.474 1.00 0.14 C ATOM 83 CG LEU A 7 -7.935 1.158 -4.617 1.00 0.15 C ATOM 84 CD1 LEU A 7 -8.320 -0.248 -4.200 1.00 0.17 C ATOM 85 CD2 LEU A 7 -7.426 1.161 -6.050 1.00 0.19 C ATOM 0 H LEU A 7 -10.488 3.865 -5.638 1.00 0.16 H new ATOM 0 HA LEU A 7 -9.906 1.077 -6.210 1.00 0.15 H new ATOM 0 HB2 LEU A 7 -8.820 3.109 -4.594 1.00 0.14 H new ATOM 0 HB3 LEU A 7 -9.542 1.982 -3.463 1.00 0.14 H new ATOM 0 HG LEU A 7 -7.135 1.522 -3.973 1.00 0.15 H new ATOM 0 HD11 LEU A 7 -7.457 -0.907 -4.301 1.00 0.17 H new ATOM 0 HD12 LEU A 7 -8.652 -0.242 -3.162 1.00 0.17 H new ATOM 0 HD13 LEU A 7 -9.128 -0.608 -4.837 1.00 0.17 H new ATOM 0 HD21 LEU A 7 -6.563 0.500 -6.131 1.00 0.19 H new ATOM 0 HD22 LEU A 7 -8.214 0.812 -6.717 1.00 0.19 H new ATOM 0 HD23 LEU A 7 -7.135 2.173 -6.331 1.00 0.19 H new ATOM 97 N THR A 8 -12.330 2.044 -4.282 1.00 0.24 N ATOM 98 CA THR A 8 -13.516 1.625 -3.540 1.00 0.31 C ATOM 99 C THR A 8 -14.364 0.640 -4.351 1.00 0.35 C ATOM 100 O THR A 8 -14.964 -0.281 -3.794 1.00 0.38 O ATOM 101 CB THR A 8 -14.342 2.860 -3.141 1.00 0.36 C ATOM 102 OG1 THR A 8 -13.657 3.586 -2.111 1.00 0.38 O ATOM 103 CG2 THR A 8 -15.748 2.499 -2.682 1.00 0.45 C ATOM 0 H THR A 8 -12.252 3.054 -4.402 1.00 0.24 H new ATOM 0 HA THR A 8 -13.193 1.107 -2.637 1.00 0.31 H new ATOM 0 HB THR A 8 -14.448 3.483 -4.029 1.00 0.36 H new ATOM 0 HG1 THR A 8 -14.184 4.373 -1.860 1.00 0.38 H new ATOM 0 HG21 THR A 8 -16.287 3.407 -2.412 1.00 0.45 H new ATOM 0 HG22 THR A 8 -16.275 1.990 -3.489 1.00 0.45 H new ATOM 0 HG23 THR A 8 -15.690 1.841 -1.815 1.00 0.45 H new ATOM 111 N SER A 9 -14.362 0.810 -5.669 1.00 0.36 N ATOM 112 CA SER A 9 -15.061 -0.105 -6.560 1.00 0.42 C ATOM 113 C SER A 9 -14.415 -1.490 -6.509 1.00 0.39 C ATOM 114 O SER A 9 -15.065 -2.502 -6.770 1.00 0.43 O ATOM 115 CB SER A 9 -15.047 0.450 -7.983 1.00 0.49 C ATOM 116 OG SER A 9 -15.921 1.558 -8.101 1.00 1.16 O ATOM 0 H SER A 9 -13.883 1.575 -6.143 1.00 0.36 H new ATOM 0 HA SER A 9 -16.097 -0.203 -6.235 1.00 0.42 H new ATOM 0 HB2 SER A 9 -14.034 0.750 -8.251 1.00 0.49 H new ATOM 0 HB3 SER A 9 -15.344 -0.329 -8.685 1.00 0.49 H new ATOM 0 HG SER A 9 -15.895 1.899 -9.020 1.00 1.16 H new ATOM 122 N LYS A 10 -13.135 -1.519 -6.155 1.00 0.33 N ATOM 123 CA LYS A 10 -12.414 -2.766 -5.942 1.00 0.31 C ATOM 124 C LYS A 10 -12.908 -3.433 -4.671 1.00 0.28 C ATOM 125 O LYS A 10 -13.453 -4.533 -4.705 1.00 0.29 O ATOM 126 CB LYS A 10 -10.908 -2.504 -5.804 1.00 0.27 C ATOM 127 CG LYS A 10 -10.044 -3.755 -5.764 1.00 0.34 C ATOM 128 CD LYS A 10 -10.059 -4.514 -7.084 1.00 0.75 C ATOM 129 CE LYS A 10 -11.047 -5.670 -7.063 1.00 0.63 C ATOM 130 NZ LYS A 10 -11.167 -6.318 -8.393 1.00 0.77 N ATOM 0 H LYS A 10 -12.571 -0.682 -6.008 1.00 0.33 H new ATOM 0 HA LYS A 10 -12.591 -3.413 -6.801 1.00 0.31 H new ATOM 0 HB2 LYS A 10 -10.584 -1.882 -6.638 1.00 0.27 H new ATOM 0 HB3 LYS A 10 -10.735 -1.931 -4.893 1.00 0.27 H new ATOM 0 HG2 LYS A 10 -9.019 -3.477 -5.519 1.00 0.34 H new ATOM 0 HG3 LYS A 10 -10.395 -4.411 -4.967 1.00 0.34 H new ATOM 0 HD2 LYS A 10 -10.317 -3.830 -7.893 1.00 0.75 H new ATOM 0 HD3 LYS A 10 -9.060 -4.894 -7.295 1.00 0.75 H new ATOM 0 HE2 LYS A 10 -10.727 -6.408 -6.327 1.00 0.63 H new ATOM 0 HE3 LYS A 10 -12.025 -5.307 -6.746 1.00 0.63 H new ATOM 0 HZ1 LYS A 10 -11.849 -7.101 -8.337 1.00 0.77 H new ATOM 0 HZ2 LYS A 10 -11.496 -5.620 -9.091 1.00 0.77 H new ATOM 0 HZ3 LYS A 10 -10.239 -6.687 -8.684 1.00 0.77 H new ATOM 144 N LEU A 11 -12.731 -2.735 -3.551 1.00 0.24 N ATOM 145 CA LEU A 11 -13.036 -3.286 -2.229 1.00 0.23 C ATOM 146 C LEU A 11 -14.494 -3.694 -2.116 1.00 0.27 C ATOM 147 O LEU A 11 -14.838 -4.579 -1.336 1.00 0.28 O ATOM 148 CB LEU A 11 -12.706 -2.291 -1.112 1.00 0.21 C ATOM 149 CG LEU A 11 -11.254 -1.824 -1.047 1.00 0.17 C ATOM 150 CD1 LEU A 11 -10.327 -2.926 -1.522 1.00 0.16 C ATOM 151 CD2 LEU A 11 -11.059 -0.564 -1.869 1.00 0.19 C ATOM 0 H LEU A 11 -12.375 -1.779 -3.532 1.00 0.24 H new ATOM 0 HA LEU A 11 -12.409 -4.170 -2.113 1.00 0.23 H new ATOM 0 HB2 LEU A 11 -13.345 -1.416 -1.230 1.00 0.21 H new ATOM 0 HB3 LEU A 11 -12.964 -2.747 -0.156 1.00 0.21 H new ATOM 0 HG LEU A 11 -11.010 -1.591 -0.011 1.00 0.17 H new ATOM 0 HD11 LEU A 11 -9.295 -2.580 -1.471 1.00 0.16 H new ATOM 0 HD12 LEU A 11 -10.448 -3.803 -0.886 1.00 0.16 H new ATOM 0 HD13 LEU A 11 -10.571 -3.188 -2.551 1.00 0.16 H new ATOM 0 HD21 LEU A 11 -10.018 -0.248 -1.809 1.00 0.19 H new ATOM 0 HD22 LEU A 11 -11.318 -0.764 -2.909 1.00 0.19 H new ATOM 0 HD23 LEU A 11 -11.701 0.227 -1.481 1.00 0.19 H new ATOM 163 N ALA A 12 -15.340 -3.045 -2.892 1.00 0.30 N ATOM 164 CA ALA A 12 -16.757 -3.373 -2.929 1.00 0.35 C ATOM 165 C ALA A 12 -16.976 -4.813 -3.391 1.00 0.36 C ATOM 166 O ALA A 12 -17.998 -5.430 -3.088 1.00 0.40 O ATOM 167 CB ALA A 12 -17.477 -2.415 -3.855 1.00 0.38 C ATOM 0 H ALA A 12 -15.070 -2.281 -3.511 1.00 0.30 H new ATOM 0 HA ALA A 12 -17.160 -3.277 -1.921 1.00 0.35 H new ATOM 0 HB1 ALA A 12 -18.538 -2.663 -3.881 1.00 0.38 H new ATOM 0 HB2 ALA A 12 -17.351 -1.395 -3.492 1.00 0.38 H new ATOM 0 HB3 ALA A 12 -17.060 -2.497 -4.859 1.00 0.38 H new ATOM 173 N GLY A 13 -16.010 -5.335 -4.132 1.00 0.35 N ATOM 174 CA GLY A 13 -16.083 -6.700 -4.601 1.00 0.37 C ATOM 175 C GLY A 13 -15.448 -7.674 -3.624 1.00 0.34 C ATOM 176 O GLY A 13 -15.615 -8.888 -3.743 1.00 0.38 O ATOM 0 H GLY A 13 -15.171 -4.831 -4.418 1.00 0.35 H new ATOM 0 HA2 GLY A 13 -17.126 -6.974 -4.759 1.00 0.37 H new ATOM 0 HA3 GLY A 13 -15.584 -6.778 -5.567 1.00 0.37 H new ATOM 180 N LEU A 14 -14.721 -7.141 -2.651 1.00 0.29 N ATOM 181 CA LEU A 14 -14.047 -7.955 -1.662 1.00 0.26 C ATOM 182 C LEU A 14 -14.757 -7.925 -0.341 1.00 0.26 C ATOM 183 O LEU A 14 -15.747 -7.217 -0.141 1.00 0.29 O ATOM 184 CB LEU A 14 -12.635 -7.455 -1.408 1.00 0.23 C ATOM 185 CG LEU A 14 -11.640 -7.637 -2.536 1.00 0.24 C ATOM 186 CD1 LEU A 14 -12.009 -8.833 -3.393 1.00 0.28 C ATOM 187 CD2 LEU A 14 -11.545 -6.361 -3.330 1.00 0.24 C ATOM 0 H LEU A 14 -14.585 -6.137 -2.530 1.00 0.29 H new ATOM 0 HA LEU A 14 -14.036 -8.967 -2.067 1.00 0.26 H new ATOM 0 HB2 LEU A 14 -12.687 -6.393 -1.167 1.00 0.23 H new ATOM 0 HB3 LEU A 14 -12.247 -7.963 -0.525 1.00 0.23 H new ATOM 0 HG LEU A 14 -10.653 -7.848 -2.126 1.00 0.24 H new ATOM 0 HD11 LEU A 14 -11.280 -8.944 -4.196 1.00 0.28 H new ATOM 0 HD12 LEU A 14 -12.012 -9.734 -2.779 1.00 0.28 H new ATOM 0 HD13 LEU A 14 -13.000 -8.682 -3.821 1.00 0.28 H new ATOM 0 HD21 LEU A 14 -10.829 -6.490 -4.142 1.00 0.24 H new ATOM 0 HD22 LEU A 14 -12.523 -6.116 -3.744 1.00 0.24 H new ATOM 0 HD23 LEU A 14 -11.213 -5.552 -2.680 1.00 0.24 H new ATOM 199 N THR A 15 -14.226 -8.724 0.543 1.00 0.25 N ATOM 200 CA THR A 15 -14.516 -8.644 1.946 1.00 0.26 C ATOM 201 C THR A 15 -13.310 -7.993 2.583 1.00 0.24 C ATOM 202 O THR A 15 -12.277 -7.914 1.924 1.00 0.21 O ATOM 203 CB THR A 15 -14.728 -10.052 2.524 1.00 0.28 C ATOM 204 OG1 THR A 15 -13.483 -10.769 2.531 1.00 0.27 O ATOM 205 CG2 THR A 15 -15.734 -10.812 1.678 1.00 0.31 C ATOM 0 H THR A 15 -13.566 -9.464 0.302 1.00 0.25 H new ATOM 0 HA THR A 15 -15.425 -8.073 2.136 1.00 0.26 H new ATOM 0 HB THR A 15 -15.103 -9.960 3.543 1.00 0.28 H new ATOM 0 HG1 THR A 15 -13.624 -11.665 2.902 1.00 0.27 H new ATOM 0 HG21 THR A 15 -15.879 -11.809 2.094 1.00 0.31 H new ATOM 0 HG22 THR A 15 -16.684 -10.278 1.675 1.00 0.31 H new ATOM 0 HG23 THR A 15 -15.362 -10.895 0.657 1.00 0.31 H new ATOM 213 N ALA A 16 -13.409 -7.544 3.824 1.00 0.26 N ATOM 214 CA ALA A 16 -12.297 -6.845 4.473 1.00 0.26 C ATOM 215 C ALA A 16 -10.970 -7.571 4.247 1.00 0.23 C ATOM 216 O ALA A 16 -9.968 -6.947 3.921 1.00 0.23 O ATOM 217 CB ALA A 16 -12.569 -6.687 5.960 1.00 0.31 C ATOM 0 H ALA A 16 -14.241 -7.647 4.405 1.00 0.26 H new ATOM 0 HA ALA A 16 -12.215 -5.856 4.021 1.00 0.26 H new ATOM 0 HB1 ALA A 16 -11.734 -6.166 6.429 1.00 0.31 H new ATOM 0 HB2 ALA A 16 -13.483 -6.111 6.103 1.00 0.31 H new ATOM 0 HB3 ALA A 16 -12.685 -7.671 6.415 1.00 0.31 H new ATOM 223 N THR A 17 -10.993 -8.893 4.358 1.00 0.24 N ATOM 224 CA THR A 17 -9.805 -9.713 4.183 1.00 0.24 C ATOM 225 C THR A 17 -9.275 -9.664 2.749 1.00 0.22 C ATOM 226 O THR A 17 -8.066 -9.548 2.534 1.00 0.28 O ATOM 227 CB THR A 17 -10.097 -11.171 4.578 1.00 0.27 C ATOM 228 OG1 THR A 17 -10.581 -11.221 5.928 1.00 0.34 O ATOM 229 CG2 THR A 17 -8.849 -12.023 4.452 1.00 0.30 C ATOM 0 H THR A 17 -11.836 -9.425 4.572 1.00 0.24 H new ATOM 0 HA THR A 17 -9.035 -9.303 4.836 1.00 0.24 H new ATOM 0 HB THR A 17 -10.856 -11.565 3.903 1.00 0.27 H new ATOM 0 HG1 THR A 17 -10.767 -12.151 6.175 1.00 0.34 H new ATOM 0 HG21 THR A 17 -9.079 -13.050 4.736 1.00 0.30 H new ATOM 0 HG22 THR A 17 -8.497 -12.002 3.421 1.00 0.30 H new ATOM 0 HG23 THR A 17 -8.072 -11.630 5.108 1.00 0.30 H new ATOM 237 N GLU A 18 -10.161 -9.746 1.770 1.00 0.20 N ATOM 238 CA GLU A 18 -9.760 -9.703 0.389 1.00 0.19 C ATOM 239 C GLU A 18 -9.378 -8.283 -0.004 1.00 0.17 C ATOM 240 O GLU A 18 -8.555 -8.071 -0.889 1.00 0.16 O ATOM 241 CB GLU A 18 -10.891 -10.219 -0.482 1.00 0.23 C ATOM 242 CG GLU A 18 -11.278 -11.651 -0.199 1.00 0.27 C ATOM 243 CD GLU A 18 -12.422 -12.120 -1.069 1.00 0.33 C ATOM 244 OE1 GLU A 18 -12.162 -12.848 -2.049 1.00 0.47 O ATOM 245 OE2 GLU A 18 -13.584 -11.763 -0.784 1.00 0.43 O ATOM 0 H GLU A 18 -11.166 -9.843 1.916 1.00 0.20 H new ATOM 0 HA GLU A 18 -8.887 -10.339 0.245 1.00 0.19 H new ATOM 0 HB2 GLU A 18 -11.764 -9.582 -0.341 1.00 0.23 H new ATOM 0 HB3 GLU A 18 -10.599 -10.132 -1.529 1.00 0.23 H new ATOM 0 HG2 GLU A 18 -10.415 -12.297 -0.359 1.00 0.27 H new ATOM 0 HG3 GLU A 18 -11.559 -11.749 0.850 1.00 0.27 H new ATOM 252 N GLN A 19 -9.981 -7.315 0.672 1.00 0.16 N ATOM 253 CA GLN A 19 -9.622 -5.918 0.509 1.00 0.16 C ATOM 254 C GLN A 19 -8.185 -5.704 0.946 1.00 0.15 C ATOM 255 O GLN A 19 -7.445 -4.929 0.340 1.00 0.17 O ATOM 256 CB GLN A 19 -10.563 -5.050 1.331 1.00 0.18 C ATOM 257 CG GLN A 19 -12.001 -5.208 0.911 1.00 0.20 C ATOM 258 CD GLN A 19 -12.975 -4.487 1.807 1.00 0.23 C ATOM 259 OE1 GLN A 19 -12.708 -4.254 2.982 1.00 0.25 O ATOM 260 NE2 GLN A 19 -14.133 -4.176 1.267 1.00 0.24 N ATOM 0 H GLN A 19 -10.730 -7.477 1.346 1.00 0.16 H new ATOM 0 HA GLN A 19 -9.713 -5.638 -0.541 1.00 0.16 H new ATOM 0 HB2 GLN A 19 -10.464 -5.309 2.385 1.00 0.18 H new ATOM 0 HB3 GLN A 19 -10.270 -4.005 1.231 1.00 0.18 H new ATOM 0 HG2 GLN A 19 -12.116 -4.838 -0.108 1.00 0.20 H new ATOM 0 HG3 GLN A 19 -12.252 -6.269 0.895 1.00 0.20 H new ATOM 0 HE21 GLN A 19 -14.312 -4.389 0.286 1.00 0.24 H new ATOM 0 HE22 GLN A 19 -14.853 -3.722 1.830 1.00 0.24 H new ATOM 269 N ARG A 20 -7.799 -6.404 2.006 1.00 0.18 N ATOM 270 CA ARG A 20 -6.399 -6.438 2.419 1.00 0.22 C ATOM 271 C ARG A 20 -5.573 -6.986 1.275 1.00 0.18 C ATOM 272 O ARG A 20 -4.595 -6.386 0.852 1.00 0.24 O ATOM 273 CB ARG A 20 -6.184 -7.345 3.637 1.00 0.38 C ATOM 274 CG ARG A 20 -7.285 -7.258 4.664 1.00 0.64 C ATOM 275 CD ARG A 20 -7.037 -8.165 5.857 1.00 0.46 C ATOM 276 NE ARG A 20 -5.920 -7.715 6.689 1.00 0.96 N ATOM 277 CZ ARG A 20 -5.822 -7.966 7.997 1.00 1.11 C ATOM 278 NH1 ARG A 20 -6.762 -8.669 8.618 1.00 0.94 N ATOM 279 NH2 ARG A 20 -4.782 -7.522 8.688 1.00 1.77 N ATOM 0 H ARG A 20 -8.429 -6.952 2.592 1.00 0.18 H new ATOM 0 HA ARG A 20 -6.101 -5.424 2.686 1.00 0.22 H new ATOM 0 HB2 ARG A 20 -6.097 -8.377 3.298 1.00 0.38 H new ATOM 0 HB3 ARG A 20 -5.237 -7.084 4.110 1.00 0.38 H new ATOM 0 HG2 ARG A 20 -7.377 -6.228 5.007 1.00 0.64 H new ATOM 0 HG3 ARG A 20 -8.234 -7.525 4.199 1.00 0.64 H new ATOM 0 HD2 ARG A 20 -7.940 -8.213 6.465 1.00 0.46 H new ATOM 0 HD3 ARG A 20 -6.836 -9.176 5.503 1.00 0.46 H new ATOM 0 HE ARG A 20 -5.174 -7.179 6.245 1.00 0.96 H new ATOM 0 HH11 ARG A 20 -7.565 -9.021 8.096 1.00 0.94 H new ATOM 0 HH12 ARG A 20 -6.681 -8.857 9.617 1.00 0.94 H new ATOM 0 HH21 ARG A 20 -4.051 -6.985 8.221 1.00 1.77 H new ATOM 0 HH22 ARG A 20 -4.713 -7.717 9.687 1.00 1.77 H new ATOM 293 N ALA A 21 -6.033 -8.114 0.757 1.00 0.19 N ATOM 294 CA ALA A 21 -5.302 -8.877 -0.253 1.00 0.19 C ATOM 295 C ALA A 21 -5.070 -8.087 -1.539 1.00 0.16 C ATOM 296 O ALA A 21 -3.988 -8.142 -2.124 1.00 0.19 O ATOM 297 CB ALA A 21 -6.049 -10.165 -0.561 1.00 0.21 C ATOM 0 H ALA A 21 -6.925 -8.530 1.023 1.00 0.19 H new ATOM 0 HA ALA A 21 -4.319 -9.102 0.161 1.00 0.19 H new ATOM 0 HB1 ALA A 21 -5.502 -10.732 -1.314 1.00 0.21 H new ATOM 0 HB2 ALA A 21 -6.138 -10.760 0.348 1.00 0.21 H new ATOM 0 HB3 ALA A 21 -7.044 -9.927 -0.938 1.00 0.21 H new ATOM 303 N VAL A 22 -6.076 -7.346 -1.967 1.00 0.12 N ATOM 304 CA VAL A 22 -6.020 -6.677 -3.259 1.00 0.12 C ATOM 305 C VAL A 22 -5.058 -5.496 -3.271 1.00 0.08 C ATOM 306 O VAL A 22 -4.372 -5.272 -4.266 1.00 0.10 O ATOM 307 CB VAL A 22 -7.413 -6.225 -3.735 1.00 0.15 C ATOM 308 CG1 VAL A 22 -8.260 -7.432 -4.093 1.00 0.19 C ATOM 309 CG2 VAL A 22 -8.101 -5.387 -2.669 1.00 0.16 C ATOM 0 H VAL A 22 -6.938 -7.191 -1.444 1.00 0.12 H new ATOM 0 HA VAL A 22 -5.639 -7.423 -3.957 1.00 0.12 H new ATOM 0 HB VAL A 22 -7.291 -5.607 -4.625 1.00 0.15 H new ATOM 0 HG11 VAL A 22 -9.243 -7.100 -4.428 1.00 0.19 H new ATOM 0 HG12 VAL A 22 -7.775 -7.993 -4.891 1.00 0.19 H new ATOM 0 HG13 VAL A 22 -8.372 -8.071 -3.217 1.00 0.19 H new ATOM 0 HG21 VAL A 22 -9.083 -5.079 -3.027 1.00 0.16 H new ATOM 0 HG22 VAL A 22 -8.215 -5.977 -1.760 1.00 0.16 H new ATOM 0 HG23 VAL A 22 -7.499 -4.504 -2.456 1.00 0.16 H new ATOM 319 N THR A 23 -4.993 -4.724 -2.198 1.00 0.06 N ATOM 320 CA THR A 23 -3.991 -3.679 -2.147 1.00 0.04 C ATOM 321 C THR A 23 -2.755 -4.124 -1.411 1.00 0.05 C ATOM 322 O THR A 23 -1.776 -3.413 -1.389 1.00 0.11 O ATOM 323 CB THR A 23 -4.497 -2.350 -1.599 1.00 0.06 C ATOM 324 OG1 THR A 23 -3.427 -1.408 -1.536 1.00 0.09 O ATOM 325 CG2 THR A 23 -5.138 -2.488 -0.238 1.00 0.05 C ATOM 0 H THR A 23 -5.599 -4.797 -1.380 1.00 0.06 H new ATOM 0 HA THR A 23 -3.731 -3.493 -3.189 1.00 0.04 H new ATOM 0 HB THR A 23 -5.267 -1.995 -2.284 1.00 0.06 H new ATOM 0 HG1 THR A 23 -2.573 -1.886 -1.483 1.00 0.09 H new ATOM 0 HG21 THR A 23 -5.480 -1.511 0.104 1.00 0.05 H new ATOM 0 HG22 THR A 23 -5.988 -3.168 -0.303 1.00 0.05 H new ATOM 0 HG23 THR A 23 -4.409 -2.885 0.469 1.00 0.05 H new ATOM 333 N ARG A 24 -2.784 -5.312 -0.836 1.00 0.04 N ATOM 334 CA ARG A 24 -1.546 -5.970 -0.439 1.00 0.05 C ATOM 335 C ARG A 24 -0.796 -6.290 -1.710 1.00 0.08 C ATOM 336 O ARG A 24 0.406 -6.530 -1.716 1.00 0.17 O ATOM 337 CB ARG A 24 -1.842 -7.243 0.350 1.00 0.06 C ATOM 338 CG ARG A 24 -0.609 -8.026 0.754 1.00 0.17 C ATOM 339 CD ARG A 24 -0.923 -9.505 0.857 1.00 0.27 C ATOM 340 NE ARG A 24 0.179 -10.270 1.439 1.00 1.17 N ATOM 341 CZ ARG A 24 0.037 -11.144 2.437 1.00 1.52 C ATOM 342 NH1 ARG A 24 -1.152 -11.350 2.990 1.00 1.37 N ATOM 343 NH2 ARG A 24 1.092 -11.799 2.894 1.00 2.38 N ATOM 0 H ARG A 24 -3.635 -5.837 -0.634 1.00 0.04 H new ATOM 0 HA ARG A 24 -0.953 -5.325 0.209 1.00 0.05 H new ATOM 0 HB2 ARG A 24 -2.401 -6.979 1.248 1.00 0.06 H new ATOM 0 HB3 ARG A 24 -2.487 -7.886 -0.249 1.00 0.06 H new ATOM 0 HG2 ARG A 24 0.184 -7.868 0.023 1.00 0.17 H new ATOM 0 HG3 ARG A 24 -0.238 -7.661 1.711 1.00 0.17 H new ATOM 0 HD2 ARG A 24 -1.818 -9.642 1.465 1.00 0.27 H new ATOM 0 HD3 ARG A 24 -1.149 -9.896 -0.135 1.00 0.27 H new ATOM 0 HE ARG A 24 1.114 -10.127 1.058 1.00 1.17 H new ATOM 0 HH11 ARG A 24 -1.967 -10.838 2.652 1.00 1.37 H new ATOM 0 HH12 ARG A 24 -1.251 -12.020 3.753 1.00 1.37 H new ATOM 0 HH21 ARG A 24 2.011 -11.635 2.483 1.00 2.38 H new ATOM 0 HH22 ARG A 24 0.986 -12.468 3.657 1.00 2.38 H new ATOM 357 N LYS A 25 -1.555 -6.248 -2.790 1.00 0.05 N ATOM 358 CA LYS A 25 -1.054 -6.405 -4.115 1.00 0.08 C ATOM 359 C LYS A 25 -0.789 -5.017 -4.714 1.00 0.07 C ATOM 360 O LYS A 25 0.186 -4.822 -5.435 1.00 0.11 O ATOM 361 CB LYS A 25 -2.099 -7.192 -4.915 1.00 0.12 C ATOM 362 CG LYS A 25 -2.133 -6.904 -6.403 1.00 0.22 C ATOM 363 CD LYS A 25 -0.845 -7.307 -7.109 1.00 0.50 C ATOM 364 CE LYS A 25 -0.894 -6.944 -8.583 1.00 0.68 C ATOM 365 NZ LYS A 25 0.311 -7.407 -9.316 1.00 1.33 N ATOM 0 H LYS A 25 -2.563 -6.099 -2.753 1.00 0.05 H new ATOM 0 HA LYS A 25 -0.112 -6.954 -4.134 1.00 0.08 H new ATOM 0 HB2 LYS A 25 -1.914 -8.257 -4.773 1.00 0.12 H new ATOM 0 HB3 LYS A 25 -3.084 -6.981 -4.499 1.00 0.12 H new ATOM 0 HG2 LYS A 25 -2.971 -7.436 -6.853 1.00 0.22 H new ATOM 0 HG3 LYS A 25 -2.311 -5.840 -6.559 1.00 0.22 H new ATOM 0 HD2 LYS A 25 0.003 -6.811 -6.637 1.00 0.50 H new ATOM 0 HD3 LYS A 25 -0.687 -8.380 -7.000 1.00 0.50 H new ATOM 0 HE2 LYS A 25 -1.783 -7.385 -9.034 1.00 0.68 H new ATOM 0 HE3 LYS A 25 -0.987 -5.863 -8.686 1.00 0.68 H new ATOM 0 HZ1 LYS A 25 0.233 -7.137 -10.317 1.00 1.33 H new ATOM 0 HZ2 LYS A 25 1.158 -6.967 -8.904 1.00 1.33 H new ATOM 0 HZ3 LYS A 25 0.387 -8.442 -9.241 1.00 1.33 H new ATOM 379 N LEU A 26 -1.654 -4.043 -4.392 1.00 0.04 N ATOM 380 CA LEU A 26 -1.500 -2.681 -4.895 1.00 0.04 C ATOM 381 C LEU A 26 -0.311 -1.968 -4.249 1.00 0.04 C ATOM 382 O LEU A 26 0.553 -1.471 -4.963 1.00 0.04 O ATOM 383 CB LEU A 26 -2.811 -1.901 -4.700 1.00 0.04 C ATOM 384 CG LEU A 26 -2.809 -0.416 -5.072 1.00 0.04 C ATOM 385 CD1 LEU A 26 -2.273 0.400 -3.913 1.00 0.05 C ATOM 386 CD2 LEU A 26 -2.022 -0.164 -6.347 1.00 0.04 C ATOM 0 H LEU A 26 -2.464 -4.179 -3.787 1.00 0.04 H new ATOM 0 HA LEU A 26 -1.284 -2.729 -5.962 1.00 0.04 H new ATOM 0 HB2 LEU A 26 -3.587 -2.394 -5.286 1.00 0.04 H new ATOM 0 HB3 LEU A 26 -3.101 -1.986 -3.653 1.00 0.04 H new ATOM 0 HG LEU A 26 -3.834 -0.103 -5.271 1.00 0.04 H new ATOM 0 HD11 LEU A 26 -2.273 1.457 -4.181 1.00 0.05 H new ATOM 0 HD12 LEU A 26 -2.905 0.248 -3.038 1.00 0.05 H new ATOM 0 HD13 LEU A 26 -1.255 0.083 -3.685 1.00 0.05 H new ATOM 0 HD21 LEU A 26 -2.041 0.900 -6.582 1.00 0.04 H new ATOM 0 HD22 LEU A 26 -0.990 -0.486 -6.207 1.00 0.04 H new ATOM 0 HD23 LEU A 26 -2.469 -0.725 -7.168 1.00 0.04 H new ATOM 398 N VAL A 27 -0.255 -1.911 -2.912 1.00 0.04 N ATOM 399 CA VAL A 27 0.870 -1.260 -2.234 1.00 0.04 C ATOM 400 C VAL A 27 2.170 -1.895 -2.705 1.00 0.05 C ATOM 401 O VAL A 27 3.186 -1.231 -2.900 1.00 0.05 O ATOM 402 CB VAL A 27 0.787 -1.342 -0.684 1.00 0.05 C ATOM 403 CG1 VAL A 27 0.633 -2.772 -0.212 1.00 0.07 C ATOM 404 CG2 VAL A 27 2.026 -0.731 -0.048 1.00 0.05 C ATOM 0 H VAL A 27 -0.962 -2.301 -2.289 1.00 0.04 H new ATOM 0 HA VAL A 27 0.831 -0.202 -2.494 1.00 0.04 H new ATOM 0 HB VAL A 27 -0.094 -0.778 -0.377 1.00 0.05 H new ATOM 0 HG11 VAL A 27 0.578 -2.792 0.876 1.00 0.07 H new ATOM 0 HG12 VAL A 27 -0.280 -3.197 -0.629 1.00 0.07 H new ATOM 0 HG13 VAL A 27 1.490 -3.359 -0.543 1.00 0.07 H new ATOM 0 HG21 VAL A 27 1.949 -0.798 1.037 1.00 0.05 H new ATOM 0 HG22 VAL A 27 2.911 -1.272 -0.383 1.00 0.05 H new ATOM 0 HG23 VAL A 27 2.107 0.315 -0.342 1.00 0.05 H new ATOM 414 N LEU A 28 2.078 -3.192 -2.917 1.00 0.05 N ATOM 415 CA LEU A 28 3.162 -3.987 -3.429 1.00 0.05 C ATOM 416 C LEU A 28 3.549 -3.503 -4.816 1.00 0.05 C ATOM 417 O LEU A 28 4.709 -3.236 -5.098 1.00 0.06 O ATOM 418 CB LEU A 28 2.696 -5.439 -3.478 1.00 0.06 C ATOM 419 CG LEU A 28 3.732 -6.501 -3.147 1.00 0.06 C ATOM 420 CD1 LEU A 28 4.460 -6.137 -1.877 1.00 0.07 C ATOM 421 CD2 LEU A 28 3.048 -7.848 -2.994 1.00 0.06 C ATOM 0 H LEU A 28 1.230 -3.728 -2.733 1.00 0.05 H new ATOM 0 HA LEU A 28 4.038 -3.899 -2.787 1.00 0.05 H new ATOM 0 HB2 LEU A 28 1.861 -5.552 -2.787 1.00 0.06 H new ATOM 0 HB3 LEU A 28 2.311 -5.639 -4.478 1.00 0.06 H new ATOM 0 HG LEU A 28 4.458 -6.560 -3.958 1.00 0.06 H new ATOM 0 HD11 LEU A 28 5.200 -6.904 -1.649 1.00 0.07 H new ATOM 0 HD12 LEU A 28 4.961 -5.177 -2.007 1.00 0.07 H new ATOM 0 HD13 LEU A 28 3.746 -6.066 -1.056 1.00 0.07 H new ATOM 0 HD21 LEU A 28 3.792 -8.609 -2.757 1.00 0.06 H new ATOM 0 HD22 LEU A 28 2.314 -7.794 -2.190 1.00 0.06 H new ATOM 0 HD23 LEU A 28 2.546 -8.109 -3.926 1.00 0.06 H new ATOM 433 N ASP A 29 2.546 -3.339 -5.653 1.00 0.04 N ATOM 434 CA ASP A 29 2.741 -2.945 -7.045 1.00 0.05 C ATOM 435 C ASP A 29 3.337 -1.555 -7.111 1.00 0.03 C ATOM 436 O ASP A 29 4.232 -1.277 -7.908 1.00 0.04 O ATOM 437 CB ASP A 29 1.406 -2.951 -7.783 1.00 0.07 C ATOM 438 CG ASP A 29 1.573 -2.827 -9.285 1.00 0.16 C ATOM 439 OD1 ASP A 29 1.709 -3.868 -9.965 1.00 0.31 O ATOM 440 OD2 ASP A 29 1.568 -1.688 -9.792 1.00 0.29 O ATOM 0 H ASP A 29 1.569 -3.474 -5.393 1.00 0.04 H new ATOM 0 HA ASP A 29 3.420 -3.656 -7.515 1.00 0.05 H new ATOM 0 HB2 ASP A 29 0.872 -3.874 -7.555 1.00 0.07 H new ATOM 0 HB3 ASP A 29 0.790 -2.128 -7.420 1.00 0.07 H new ATOM 445 N GLN A 30 2.820 -0.682 -6.266 1.00 0.03 N ATOM 446 CA GLN A 30 3.308 0.672 -6.163 1.00 0.03 C ATOM 447 C GLN A 30 4.743 0.695 -5.709 1.00 0.03 C ATOM 448 O GLN A 30 5.581 1.365 -6.304 1.00 0.04 O ATOM 449 CB GLN A 30 2.461 1.428 -5.171 1.00 0.03 C ATOM 450 CG GLN A 30 0.980 1.405 -5.494 1.00 0.04 C ATOM 451 CD GLN A 30 0.683 1.853 -6.909 1.00 0.05 C ATOM 452 OE1 GLN A 30 0.488 3.036 -7.174 1.00 0.07 O ATOM 453 NE2 GLN A 30 0.641 0.901 -7.826 1.00 0.06 N ATOM 0 H GLN A 30 2.049 -0.897 -5.633 1.00 0.03 H new ATOM 0 HA GLN A 30 3.249 1.139 -7.146 1.00 0.03 H new ATOM 0 HB2 GLN A 30 2.614 1.005 -4.178 1.00 0.03 H new ATOM 0 HB3 GLN A 30 2.800 2.463 -5.132 1.00 0.03 H new ATOM 0 HG2 GLN A 30 0.597 0.395 -5.349 1.00 0.04 H new ATOM 0 HG3 GLN A 30 0.450 2.051 -4.794 1.00 0.04 H new ATOM 0 HE21 GLN A 30 0.809 -0.070 -7.562 1.00 0.06 H new ATOM 0 HE22 GLN A 30 0.440 1.137 -8.798 1.00 0.06 H new ATOM 462 N ALA A 31 5.013 -0.062 -4.660 1.00 0.02 N ATOM 463 CA ALA A 31 6.352 -0.172 -4.095 1.00 0.03 C ATOM 464 C ALA A 31 7.295 -0.717 -5.134 1.00 0.03 C ATOM 465 O ALA A 31 8.480 -0.393 -5.169 1.00 0.04 O ATOM 466 CB ALA A 31 6.321 -1.087 -2.886 1.00 0.03 C ATOM 0 H ALA A 31 4.311 -0.620 -4.173 1.00 0.02 H new ATOM 0 HA ALA A 31 6.698 0.814 -3.784 1.00 0.03 H new ATOM 0 HB1 ALA A 31 7.323 -1.168 -2.465 1.00 0.03 H new ATOM 0 HB2 ALA A 31 5.645 -0.677 -2.136 1.00 0.03 H new ATOM 0 HB3 ALA A 31 5.973 -2.075 -3.186 1.00 0.03 H new ATOM 472 N ALA A 32 6.730 -1.525 -5.998 1.00 0.03 N ATOM 473 CA ALA A 32 7.452 -2.125 -7.077 1.00 0.04 C ATOM 474 C ALA A 32 7.812 -1.061 -8.088 1.00 0.05 C ATOM 475 O ALA A 32 8.946 -0.982 -8.545 1.00 0.07 O ATOM 476 CB ALA A 32 6.585 -3.208 -7.696 1.00 0.05 C ATOM 0 H ALA A 32 5.744 -1.783 -5.965 1.00 0.03 H new ATOM 0 HA ALA A 32 8.377 -2.579 -6.721 1.00 0.04 H new ATOM 0 HB1 ALA A 32 7.121 -3.676 -8.521 1.00 0.05 H new ATOM 0 HB2 ALA A 32 6.350 -3.960 -6.943 1.00 0.05 H new ATOM 0 HB3 ALA A 32 5.661 -2.766 -8.068 1.00 0.05 H new ATOM 482 N SER A 33 6.848 -0.211 -8.387 1.00 0.05 N ATOM 483 CA SER A 33 7.053 0.879 -9.320 1.00 0.07 C ATOM 484 C SER A 33 8.147 1.809 -8.804 1.00 0.06 C ATOM 485 O SER A 33 8.951 2.333 -9.572 1.00 0.08 O ATOM 486 CB SER A 33 5.737 1.635 -9.498 1.00 0.10 C ATOM 487 OG SER A 33 5.908 2.810 -10.275 1.00 0.69 O ATOM 0 H SER A 33 5.908 -0.256 -7.993 1.00 0.05 H new ATOM 0 HA SER A 33 7.372 0.486 -10.285 1.00 0.07 H new ATOM 0 HB2 SER A 33 5.006 0.985 -9.978 1.00 0.10 H new ATOM 0 HB3 SER A 33 5.335 1.900 -8.520 1.00 0.10 H new ATOM 0 HG SER A 33 5.047 3.268 -10.370 1.00 0.69 H new ATOM 493 N VAL A 34 8.168 1.997 -7.491 1.00 0.04 N ATOM 494 CA VAL A 34 9.161 2.829 -6.845 1.00 0.04 C ATOM 495 C VAL A 34 10.525 2.224 -7.004 1.00 0.05 C ATOM 496 O VAL A 34 11.442 2.812 -7.579 1.00 0.07 O ATOM 497 CB VAL A 34 8.905 2.920 -5.340 1.00 0.03 C ATOM 498 CG1 VAL A 34 9.792 3.964 -4.701 1.00 0.04 C ATOM 499 CG2 VAL A 34 7.466 3.204 -5.061 1.00 0.04 C ATOM 0 H VAL A 34 7.496 1.576 -6.849 1.00 0.04 H new ATOM 0 HA VAL A 34 9.101 3.814 -7.308 1.00 0.04 H new ATOM 0 HB VAL A 34 9.152 1.954 -4.900 1.00 0.03 H new ATOM 0 HG11 VAL A 34 9.589 4.008 -3.631 1.00 0.04 H new ATOM 0 HG12 VAL A 34 10.837 3.701 -4.862 1.00 0.04 H new ATOM 0 HG13 VAL A 34 9.590 4.937 -5.149 1.00 0.04 H new ATOM 0 HG21 VAL A 34 7.309 3.264 -3.984 1.00 0.04 H new ATOM 0 HG22 VAL A 34 7.186 4.151 -5.522 1.00 0.04 H new ATOM 0 HG23 VAL A 34 6.851 2.404 -5.473 1.00 0.04 H new ATOM 509 N LEU A 35 10.621 1.025 -6.476 1.00 0.04 N ATOM 510 CA LEU A 35 11.872 0.330 -6.328 1.00 0.06 C ATOM 511 C LEU A 35 12.546 -0.005 -7.653 1.00 0.08 C ATOM 512 O LEU A 35 13.771 -0.082 -7.722 1.00 0.12 O ATOM 513 CB LEU A 35 11.603 -0.927 -5.533 1.00 0.05 C ATOM 514 CG LEU A 35 11.958 -0.880 -4.051 1.00 0.06 C ATOM 515 CD1 LEU A 35 11.943 0.540 -3.497 1.00 0.06 C ATOM 516 CD2 LEU A 35 10.957 -1.728 -3.313 1.00 0.06 C ATOM 0 H LEU A 35 9.817 0.500 -6.133 1.00 0.04 H new ATOM 0 HA LEU A 35 12.572 0.987 -5.812 1.00 0.06 H new ATOM 0 HB2 LEU A 35 10.544 -1.168 -5.623 1.00 0.05 H new ATOM 0 HB3 LEU A 35 12.157 -1.746 -5.991 1.00 0.05 H new ATOM 0 HG LEU A 35 12.972 -1.257 -3.919 1.00 0.06 H new ATOM 0 HD11 LEU A 35 12.202 0.520 -2.438 1.00 0.06 H new ATOM 0 HD12 LEU A 35 12.668 1.149 -4.037 1.00 0.06 H new ATOM 0 HD13 LEU A 35 10.948 0.968 -3.619 1.00 0.06 H new ATOM 0 HD21 LEU A 35 11.185 -1.715 -2.247 1.00 0.06 H new ATOM 0 HD22 LEU A 35 9.955 -1.332 -3.475 1.00 0.06 H new ATOM 0 HD23 LEU A 35 11.006 -2.753 -3.682 1.00 0.06 H new ATOM 528 N GLY A 36 11.763 -0.214 -8.700 1.00 0.08 N ATOM 529 CA GLY A 36 12.357 -0.542 -9.980 1.00 0.11 C ATOM 530 C GLY A 36 11.778 -1.797 -10.579 1.00 0.13 C ATOM 531 O GLY A 36 12.327 -2.361 -11.526 1.00 0.17 O ATOM 0 H GLY A 36 10.744 -0.164 -8.689 1.00 0.08 H new ATOM 0 HA2 GLY A 36 12.208 0.289 -10.670 1.00 0.11 H new ATOM 0 HA3 GLY A 36 13.433 -0.665 -9.857 1.00 0.11 H new ATOM 535 N TYR A 37 10.668 -2.226 -10.030 1.00 0.11 N ATOM 536 CA TYR A 37 10.094 -3.516 -10.353 1.00 0.14 C ATOM 537 C TYR A 37 8.946 -3.379 -11.335 1.00 0.17 C ATOM 538 O TYR A 37 8.454 -2.279 -11.585 1.00 0.24 O ATOM 539 CB TYR A 37 9.592 -4.168 -9.074 1.00 0.11 C ATOM 540 CG TYR A 37 10.593 -4.169 -7.950 1.00 0.10 C ATOM 541 CD1 TYR A 37 10.162 -4.246 -6.646 1.00 0.09 C ATOM 542 CD2 TYR A 37 11.959 -4.099 -8.193 1.00 0.12 C ATOM 543 CE1 TYR A 37 11.053 -4.258 -5.605 1.00 0.10 C ATOM 544 CE2 TYR A 37 12.864 -4.102 -7.157 1.00 0.13 C ATOM 545 CZ TYR A 37 12.408 -4.184 -5.859 1.00 0.12 C ATOM 546 OH TYR A 37 13.302 -4.198 -4.815 1.00 0.15 O ATOM 0 H TYR A 37 10.134 -1.692 -9.345 1.00 0.11 H new ATOM 0 HA TYR A 37 10.864 -4.132 -10.818 1.00 0.14 H new ATOM 0 HB2 TYR A 37 8.692 -3.650 -8.744 1.00 0.11 H new ATOM 0 HB3 TYR A 37 9.305 -5.197 -9.292 1.00 0.11 H new ATOM 0 HD1 TYR A 37 9.103 -4.298 -6.439 1.00 0.09 H new ATOM 0 HD2 TYR A 37 12.316 -4.041 -9.211 1.00 0.12 H new ATOM 0 HE1 TYR A 37 10.696 -4.325 -4.588 1.00 0.10 H new ATOM 0 HE2 TYR A 37 13.923 -4.041 -7.359 1.00 0.13 H new ATOM 0 HH TYR A 37 14.215 -4.140 -5.166 1.00 0.15 H new ATOM 556 N ALA A 38 8.516 -4.507 -11.876 1.00 0.21 N ATOM 557 CA ALA A 38 7.422 -4.523 -12.833 1.00 0.24 C ATOM 558 C ALA A 38 6.421 -5.624 -12.512 1.00 0.23 C ATOM 559 O ALA A 38 5.341 -5.682 -13.096 1.00 0.26 O ATOM 560 CB ALA A 38 7.968 -4.705 -14.239 1.00 0.33 C ATOM 0 H ALA A 38 8.909 -5.425 -11.668 1.00 0.21 H new ATOM 0 HA ALA A 38 6.900 -3.568 -12.768 1.00 0.24 H new ATOM 0 HB1 ALA A 38 7.143 -4.716 -14.951 1.00 0.33 H new ATOM 0 HB2 ALA A 38 8.642 -3.882 -14.477 1.00 0.33 H new ATOM 0 HB3 ALA A 38 8.512 -5.648 -14.299 1.00 0.33 H new ATOM 566 N SER A 39 6.775 -6.493 -11.578 1.00 0.21 N ATOM 567 CA SER A 39 5.936 -7.628 -11.235 1.00 0.23 C ATOM 568 C SER A 39 6.075 -7.962 -9.752 1.00 0.20 C ATOM 569 O SER A 39 5.886 -9.111 -9.344 1.00 0.25 O ATOM 570 CB SER A 39 6.333 -8.835 -12.088 1.00 0.32 C ATOM 571 OG SER A 39 6.203 -8.554 -13.471 1.00 1.15 O ATOM 0 H SER A 39 7.641 -6.432 -11.043 1.00 0.21 H new ATOM 0 HA SER A 39 4.895 -7.374 -11.435 1.00 0.23 H new ATOM 0 HB2 SER A 39 7.363 -9.116 -11.867 1.00 0.32 H new ATOM 0 HB3 SER A 39 5.707 -9.688 -11.828 1.00 0.32 H new ATOM 0 HG SER A 39 6.465 -9.342 -13.991 1.00 1.15 H new ATOM 577 N THR A 40 6.410 -6.939 -8.955 1.00 0.14 N ATOM 578 CA THR A 40 6.668 -7.089 -7.516 1.00 0.13 C ATOM 579 C THR A 40 7.637 -8.240 -7.243 1.00 0.16 C ATOM 580 O THR A 40 7.543 -8.939 -6.235 1.00 0.22 O ATOM 581 CB THR A 40 5.359 -7.269 -6.711 1.00 0.14 C ATOM 582 OG1 THR A 40 4.587 -8.366 -7.215 1.00 0.18 O ATOM 583 CG2 THR A 40 4.529 -5.997 -6.773 1.00 0.11 C ATOM 0 H THR A 40 6.510 -5.981 -9.291 1.00 0.14 H new ATOM 0 HA THR A 40 7.136 -6.164 -7.178 1.00 0.13 H new ATOM 0 HB THR A 40 5.629 -7.482 -5.677 1.00 0.14 H new ATOM 0 HG1 THR A 40 5.159 -8.945 -7.762 1.00 0.18 H new ATOM 0 HG21 THR A 40 3.610 -6.134 -6.203 1.00 0.11 H new ATOM 0 HG22 THR A 40 5.099 -5.170 -6.349 1.00 0.11 H new ATOM 0 HG23 THR A 40 4.283 -5.774 -7.811 1.00 0.11 H new ATOM 591 N GLU A 41 8.594 -8.379 -8.151 1.00 0.21 N ATOM 592 CA GLU A 41 9.511 -9.507 -8.185 1.00 0.26 C ATOM 593 C GLU A 41 10.384 -9.612 -6.935 1.00 0.25 C ATOM 594 O GLU A 41 10.628 -10.709 -6.439 1.00 0.40 O ATOM 595 CB GLU A 41 10.390 -9.429 -9.445 1.00 0.37 C ATOM 596 CG GLU A 41 11.003 -8.059 -9.710 1.00 0.47 C ATOM 597 CD GLU A 41 10.131 -7.189 -10.599 1.00 1.06 C ATOM 598 OE1 GLU A 41 9.031 -6.802 -10.166 1.00 1.37 O ATOM 599 OE2 GLU A 41 10.539 -6.882 -11.733 1.00 1.58 O ATOM 0 H GLU A 41 8.756 -7.700 -8.895 1.00 0.21 H new ATOM 0 HA GLU A 41 8.901 -10.410 -8.211 1.00 0.26 H new ATOM 0 HB2 GLU A 41 11.193 -10.161 -9.357 1.00 0.37 H new ATOM 0 HB3 GLU A 41 9.790 -9.717 -10.308 1.00 0.37 H new ATOM 0 HG2 GLU A 41 11.169 -7.550 -8.761 1.00 0.47 H new ATOM 0 HG3 GLU A 41 11.979 -8.187 -10.178 1.00 0.47 H new ATOM 606 N SER A 42 10.845 -8.485 -6.417 1.00 0.27 N ATOM 607 CA SER A 42 11.766 -8.509 -5.289 1.00 0.32 C ATOM 608 C SER A 42 11.146 -7.859 -4.058 1.00 0.28 C ATOM 609 O SER A 42 11.829 -7.204 -3.270 1.00 0.41 O ATOM 610 CB SER A 42 13.084 -7.821 -5.672 1.00 0.45 C ATOM 611 OG SER A 42 14.033 -7.889 -4.621 1.00 1.23 O ATOM 0 H SER A 42 10.602 -7.553 -6.753 1.00 0.27 H new ATOM 0 HA SER A 42 11.977 -9.548 -5.037 1.00 0.32 H new ATOM 0 HB2 SER A 42 13.495 -8.292 -6.565 1.00 0.45 H new ATOM 0 HB3 SER A 42 12.891 -6.778 -5.922 1.00 0.45 H new ATOM 0 HG SER A 42 13.616 -7.594 -3.784 1.00 1.23 H new ATOM 617 N LEU A 43 9.850 -8.035 -3.899 1.00 0.16 N ATOM 618 CA LEU A 43 9.157 -7.498 -2.749 1.00 0.12 C ATOM 619 C LEU A 43 8.696 -8.577 -1.795 1.00 0.13 C ATOM 620 O LEU A 43 8.662 -9.761 -2.132 1.00 0.19 O ATOM 621 CB LEU A 43 7.960 -6.706 -3.212 1.00 0.09 C ATOM 622 CG LEU A 43 8.309 -5.428 -3.945 1.00 0.08 C ATOM 623 CD1 LEU A 43 7.080 -4.849 -4.575 1.00 0.08 C ATOM 624 CD2 LEU A 43 8.930 -4.437 -2.990 1.00 0.10 C ATOM 0 H LEU A 43 9.257 -8.546 -4.553 1.00 0.16 H new ATOM 0 HA LEU A 43 9.861 -6.862 -2.213 1.00 0.12 H new ATOM 0 HB2 LEU A 43 7.354 -7.333 -3.866 1.00 0.09 H new ATOM 0 HB3 LEU A 43 7.345 -6.459 -2.347 1.00 0.09 H new ATOM 0 HG LEU A 43 9.031 -5.652 -4.730 1.00 0.08 H new ATOM 0 HD11 LEU A 43 7.339 -3.930 -5.100 1.00 0.08 H new ATOM 0 HD12 LEU A 43 6.661 -5.565 -5.282 1.00 0.08 H new ATOM 0 HD13 LEU A 43 6.344 -4.630 -3.802 1.00 0.08 H new ATOM 0 HD21 LEU A 43 9.178 -3.521 -3.526 1.00 0.10 H new ATOM 0 HD22 LEU A 43 8.224 -4.210 -2.191 1.00 0.10 H new ATOM 0 HD23 LEU A 43 9.837 -4.863 -2.562 1.00 0.10 H new ATOM 636 N ASP A 44 8.325 -8.139 -0.609 1.00 0.10 N ATOM 637 CA ASP A 44 7.772 -9.014 0.405 1.00 0.12 C ATOM 638 C ASP A 44 6.655 -8.277 1.110 1.00 0.12 C ATOM 639 O ASP A 44 6.675 -7.049 1.191 1.00 0.19 O ATOM 640 CB ASP A 44 8.829 -9.407 1.437 1.00 0.14 C ATOM 641 CG ASP A 44 8.558 -10.765 2.051 1.00 0.19 C ATOM 642 OD1 ASP A 44 9.332 -11.708 1.794 1.00 0.35 O ATOM 643 OD2 ASP A 44 7.561 -10.900 2.792 1.00 0.29 O ATOM 0 H ASP A 44 8.399 -7.163 -0.320 1.00 0.10 H new ATOM 0 HA ASP A 44 7.408 -9.922 -0.076 1.00 0.12 H new ATOM 0 HB2 ASP A 44 9.811 -9.415 0.963 1.00 0.14 H new ATOM 0 HB3 ASP A 44 8.861 -8.655 2.225 1.00 0.14 H new ATOM 648 N THR A 45 5.683 -9.008 1.609 1.00 0.09 N ATOM 649 CA THR A 45 4.604 -8.400 2.350 1.00 0.08 C ATOM 650 C THR A 45 4.781 -8.645 3.839 1.00 0.08 C ATOM 651 O THR A 45 4.101 -8.044 4.662 1.00 0.11 O ATOM 652 CB THR A 45 3.237 -8.929 1.892 1.00 0.09 C ATOM 653 OG1 THR A 45 3.260 -10.362 1.804 1.00 0.15 O ATOM 654 CG2 THR A 45 2.854 -8.338 0.551 1.00 0.09 C ATOM 0 H THR A 45 5.619 -10.022 1.515 1.00 0.09 H new ATOM 0 HA THR A 45 4.634 -7.328 2.155 1.00 0.08 H new ATOM 0 HB THR A 45 2.493 -8.629 2.630 1.00 0.09 H new ATOM 0 HG1 THR A 45 3.745 -10.729 2.573 1.00 0.15 H new ATOM 0 HG21 THR A 45 1.882 -8.727 0.246 1.00 0.09 H new ATOM 0 HG22 THR A 45 2.801 -7.252 0.634 1.00 0.09 H new ATOM 0 HG23 THR A 45 3.603 -8.609 -0.193 1.00 0.09 H new ATOM 662 N HIS A 46 5.721 -9.518 4.174 1.00 0.07 N ATOM 663 CA HIS A 46 5.984 -9.862 5.563 1.00 0.08 C ATOM 664 C HIS A 46 7.209 -9.108 6.051 1.00 0.08 C ATOM 665 O HIS A 46 7.568 -9.172 7.228 1.00 0.12 O ATOM 666 CB HIS A 46 6.227 -11.367 5.723 1.00 0.12 C ATOM 667 CG HIS A 46 5.143 -12.234 5.167 1.00 0.18 C ATOM 668 ND1 HIS A 46 4.685 -12.366 3.904 1.00 0.27 N flip ATOM 669 CD2 HIS A 46 4.425 -13.129 5.927 1.00 0.25 C flip ATOM 670 CE1 HIS A 46 3.711 -13.333 3.916 1.00 0.34 C flip ATOM 671 NE2 HIS A 46 3.574 -13.775 5.152 1.00 0.33 N flip ATOM 0 H HIS A 46 6.315 -10.002 3.500 1.00 0.07 H new ATOM 0 HA HIS A 46 5.110 -9.585 6.152 1.00 0.08 H new ATOM 0 HB2 HIS A 46 7.167 -11.624 5.234 1.00 0.12 H new ATOM 0 HB3 HIS A 46 6.347 -11.592 6.783 1.00 0.12 H new ATOM 0 HD2 HIS A 46 4.540 -13.279 6.990 1.00 0.25 H new ATOM 0 HE1 HIS A 46 3.151 -13.675 3.058 1.00 0.34 H new ATOM 0 HE2 HIS A 46 2.920 -14.495 5.457 1.00 0.33 H new ATOM 680 N GLU A 47 7.843 -8.384 5.139 1.00 0.08 N ATOM 681 CA GLU A 47 9.054 -7.656 5.451 1.00 0.08 C ATOM 682 C GLU A 47 8.803 -6.171 5.252 1.00 0.07 C ATOM 683 O GLU A 47 7.998 -5.773 4.406 1.00 0.07 O ATOM 684 CB GLU A 47 10.210 -8.167 4.588 1.00 0.10 C ATOM 685 CG GLU A 47 10.636 -7.245 3.461 1.00 0.12 C ATOM 686 CD GLU A 47 11.639 -7.907 2.540 1.00 0.33 C ATOM 687 OE1 GLU A 47 11.612 -7.633 1.323 1.00 0.55 O ATOM 688 OE2 GLU A 47 12.441 -8.736 3.026 1.00 0.57 O ATOM 0 H GLU A 47 7.532 -8.288 4.172 1.00 0.08 H new ATOM 0 HA GLU A 47 9.336 -7.817 6.492 1.00 0.08 H new ATOM 0 HB2 GLU A 47 11.070 -8.347 5.232 1.00 0.10 H new ATOM 0 HB3 GLU A 47 9.925 -9.128 4.161 1.00 0.10 H new ATOM 0 HG2 GLU A 47 9.760 -6.944 2.887 1.00 0.12 H new ATOM 0 HG3 GLU A 47 11.071 -6.337 3.879 1.00 0.12 H new ATOM 695 N SER A 48 9.477 -5.362 6.043 1.00 0.07 N ATOM 696 CA SER A 48 9.174 -3.947 6.118 1.00 0.07 C ATOM 697 C SER A 48 9.855 -3.187 4.990 1.00 0.06 C ATOM 698 O SER A 48 10.950 -3.546 4.570 1.00 0.09 O ATOM 699 CB SER A 48 9.633 -3.406 7.468 1.00 0.11 C ATOM 700 OG SER A 48 9.379 -4.343 8.504 1.00 0.54 O ATOM 0 H SER A 48 10.243 -5.662 6.646 1.00 0.07 H new ATOM 0 HA SER A 48 8.098 -3.810 6.015 1.00 0.07 H new ATOM 0 HB2 SER A 48 10.699 -3.180 7.430 1.00 0.11 H new ATOM 0 HB3 SER A 48 9.116 -2.471 7.684 1.00 0.11 H new ATOM 0 HG SER A 48 9.683 -3.975 9.360 1.00 0.54 H new ATOM 706 N PHE A 49 9.184 -2.132 4.516 1.00 0.05 N ATOM 707 CA PHE A 49 9.669 -1.291 3.408 1.00 0.05 C ATOM 708 C PHE A 49 11.085 -0.810 3.642 1.00 0.06 C ATOM 709 O PHE A 49 11.803 -0.491 2.697 1.00 0.06 O ATOM 710 CB PHE A 49 8.767 -0.081 3.211 1.00 0.05 C ATOM 711 CG PHE A 49 7.369 -0.432 2.831 1.00 0.03 C ATOM 712 CD1 PHE A 49 7.009 -0.497 1.503 1.00 0.04 C ATOM 713 CD2 PHE A 49 6.421 -0.714 3.797 1.00 0.04 C ATOM 714 CE1 PHE A 49 5.731 -0.843 1.141 1.00 0.05 C ATOM 715 CE2 PHE A 49 5.136 -1.056 3.440 1.00 0.05 C ATOM 716 CZ PHE A 49 4.763 -1.040 2.144 1.00 0.04 C ATOM 0 H PHE A 49 8.283 -1.833 4.890 1.00 0.05 H new ATOM 0 HA PHE A 49 9.653 -1.914 2.514 1.00 0.05 H new ATOM 0 HB2 PHE A 49 8.749 0.501 4.132 1.00 0.05 H new ATOM 0 HB3 PHE A 49 9.195 0.558 2.439 1.00 0.05 H new ATOM 0 HD1 PHE A 49 7.739 -0.274 0.739 1.00 0.04 H new ATOM 0 HD2 PHE A 49 6.691 -0.666 4.842 1.00 0.04 H new ATOM 0 HE1 PHE A 49 5.471 -0.963 0.100 1.00 0.05 H new ATOM 0 HE2 PHE A 49 4.424 -1.338 4.201 1.00 0.05 H new ATOM 0 HZ PHE A 49 3.726 -1.178 1.877 1.00 0.04 H new ATOM 726 N LYS A 50 11.445 -0.701 4.905 1.00 0.07 N ATOM 727 CA LYS A 50 12.822 -0.482 5.299 1.00 0.09 C ATOM 728 C LYS A 50 13.744 -1.395 4.518 1.00 0.09 C ATOM 729 O LYS A 50 14.682 -0.953 3.855 1.00 0.13 O ATOM 730 CB LYS A 50 12.974 -0.769 6.779 1.00 0.14 C ATOM 731 CG LYS A 50 14.273 -0.277 7.329 1.00 1.25 C ATOM 732 CD LYS A 50 15.316 -1.361 7.414 1.00 2.09 C ATOM 733 CE LYS A 50 16.579 -0.767 7.967 1.00 2.22 C ATOM 734 NZ LYS A 50 17.311 0.044 6.958 1.00 2.98 N ATOM 0 H LYS A 50 10.792 -0.762 5.686 1.00 0.07 H new ATOM 0 HA LYS A 50 13.087 0.555 5.091 1.00 0.09 H new ATOM 0 HB2 LYS A 50 12.153 -0.301 7.322 1.00 0.14 H new ATOM 0 HB3 LYS A 50 12.896 -1.843 6.947 1.00 0.14 H new ATOM 0 HG2 LYS A 50 14.646 0.532 6.701 1.00 1.25 H new ATOM 0 HG3 LYS A 50 14.107 0.141 8.322 1.00 1.25 H new ATOM 0 HD2 LYS A 50 14.968 -2.172 8.053 1.00 2.09 H new ATOM 0 HD3 LYS A 50 15.499 -1.788 6.428 1.00 2.09 H new ATOM 0 HE2 LYS A 50 16.338 -0.142 8.827 1.00 2.22 H new ATOM 0 HE3 LYS A 50 17.227 -1.567 8.326 1.00 2.22 H new ATOM 0 HZ1 LYS A 50 18.257 0.277 7.320 1.00 2.98 H new ATOM 0 HZ2 LYS A 50 17.402 -0.499 6.076 1.00 2.98 H new ATOM 0 HZ3 LYS A 50 16.786 0.922 6.771 1.00 2.98 H new ATOM 748 N ASP A 51 13.445 -2.671 4.599 1.00 0.10 N ATOM 749 CA ASP A 51 14.241 -3.700 3.953 1.00 0.12 C ATOM 750 C ASP A 51 14.089 -3.626 2.433 1.00 0.12 C ATOM 751 O ASP A 51 14.975 -4.029 1.682 1.00 0.20 O ATOM 752 CB ASP A 51 13.813 -5.075 4.457 1.00 0.18 C ATOM 753 CG ASP A 51 14.854 -6.147 4.212 1.00 0.26 C ATOM 754 OD1 ASP A 51 15.560 -6.547 5.159 1.00 0.45 O ATOM 755 OD2 ASP A 51 14.981 -6.589 3.051 1.00 0.58 O ATOM 0 H ASP A 51 12.642 -3.030 5.115 1.00 0.10 H new ATOM 0 HA ASP A 51 15.290 -3.537 4.200 1.00 0.12 H new ATOM 0 HB2 ASP A 51 13.606 -5.016 5.525 1.00 0.18 H new ATOM 0 HB3 ASP A 51 12.882 -5.362 3.967 1.00 0.18 H new ATOM 760 N LEU A 52 12.958 -3.083 1.998 1.00 0.08 N ATOM 761 CA LEU A 52 12.657 -2.919 0.582 1.00 0.07 C ATOM 762 C LEU A 52 13.496 -1.794 0.000 1.00 0.08 C ATOM 763 O LEU A 52 13.677 -1.695 -1.213 1.00 0.11 O ATOM 764 CB LEU A 52 11.164 -2.619 0.397 1.00 0.06 C ATOM 765 CG LEU A 52 10.216 -3.825 0.464 1.00 0.07 C ATOM 766 CD1 LEU A 52 10.330 -4.532 1.787 1.00 0.09 C ATOM 767 CD2 LEU A 52 8.778 -3.402 0.263 1.00 0.08 C ATOM 0 H LEU A 52 12.223 -2.744 2.619 1.00 0.08 H new ATOM 0 HA LEU A 52 12.898 -3.843 0.056 1.00 0.07 H new ATOM 0 HB2 LEU A 52 10.861 -1.903 1.161 1.00 0.06 H new ATOM 0 HB3 LEU A 52 11.030 -2.131 -0.568 1.00 0.06 H new ATOM 0 HG LEU A 52 10.510 -4.503 -0.337 1.00 0.07 H new ATOM 0 HD11 LEU A 52 9.647 -5.381 1.806 1.00 0.09 H new ATOM 0 HD12 LEU A 52 11.352 -4.885 1.924 1.00 0.09 H new ATOM 0 HD13 LEU A 52 10.073 -3.843 2.591 1.00 0.09 H new ATOM 0 HD21 LEU A 52 8.131 -4.277 0.316 1.00 0.08 H new ATOM 0 HD22 LEU A 52 8.495 -2.694 1.042 1.00 0.08 H new ATOM 0 HD23 LEU A 52 8.671 -2.930 -0.713 1.00 0.08 H new ATOM 779 N GLY A 53 14.009 -0.955 0.881 1.00 0.06 N ATOM 780 CA GLY A 53 14.898 0.097 0.469 1.00 0.06 C ATOM 781 C GLY A 53 14.282 1.473 0.564 1.00 0.07 C ATOM 782 O GLY A 53 14.864 2.447 0.081 1.00 0.12 O ATOM 0 H GLY A 53 13.821 -0.987 1.883 1.00 0.06 H new ATOM 0 HA2 GLY A 53 15.797 0.066 1.085 1.00 0.06 H new ATOM 0 HA3 GLY A 53 15.210 -0.083 -0.560 1.00 0.06 H new ATOM 786 N PHE A 54 13.105 1.575 1.173 1.00 0.05 N ATOM 787 CA PHE A 54 12.442 2.861 1.288 1.00 0.05 C ATOM 788 C PHE A 54 13.097 3.753 2.340 1.00 0.07 C ATOM 789 O PHE A 54 13.756 3.279 3.268 1.00 0.12 O ATOM 790 CB PHE A 54 10.948 2.679 1.561 1.00 0.04 C ATOM 791 CG PHE A 54 10.235 2.080 0.391 1.00 0.04 C ATOM 792 CD1 PHE A 54 9.653 2.894 -0.558 1.00 0.04 C ATOM 793 CD2 PHE A 54 10.171 0.711 0.227 1.00 0.05 C ATOM 794 CE1 PHE A 54 9.024 2.358 -1.656 1.00 0.06 C ATOM 795 CE2 PHE A 54 9.535 0.161 -0.863 1.00 0.06 C ATOM 796 CZ PHE A 54 8.961 0.985 -1.813 1.00 0.04 C ATOM 0 H PHE A 54 12.600 0.792 1.588 1.00 0.05 H new ATOM 0 HA PHE A 54 12.552 3.372 0.331 1.00 0.05 H new ATOM 0 HB2 PHE A 54 10.814 2.040 2.434 1.00 0.04 H new ATOM 0 HB3 PHE A 54 10.503 3.644 1.802 1.00 0.04 H new ATOM 0 HD1 PHE A 54 9.692 3.966 -0.437 1.00 0.04 H new ATOM 0 HD2 PHE A 54 10.625 0.064 0.963 1.00 0.05 H new ATOM 0 HE1 PHE A 54 8.579 3.008 -2.395 1.00 0.06 H new ATOM 0 HE2 PHE A 54 9.485 -0.912 -0.976 1.00 0.06 H new ATOM 0 HZ PHE A 54 8.466 0.559 -2.673 1.00 0.04 H new ATOM 806 N ASP A 55 12.889 5.052 2.171 1.00 0.08 N ATOM 807 CA ASP A 55 13.513 6.079 3.001 1.00 0.12 C ATOM 808 C ASP A 55 12.667 7.344 2.884 1.00 0.09 C ATOM 809 O ASP A 55 11.557 7.285 2.359 1.00 0.08 O ATOM 810 CB ASP A 55 14.948 6.350 2.517 1.00 0.22 C ATOM 811 CG ASP A 55 15.818 7.042 3.555 1.00 0.76 C ATOM 812 OD1 ASP A 55 16.566 6.346 4.276 1.00 1.08 O ATOM 813 OD2 ASP A 55 15.753 8.284 3.661 1.00 1.05 O ATOM 0 H ASP A 55 12.277 5.428 1.447 1.00 0.08 H new ATOM 0 HA ASP A 55 13.566 5.752 4.040 1.00 0.12 H new ATOM 0 HB2 ASP A 55 15.413 5.405 2.237 1.00 0.22 H new ATOM 0 HB3 ASP A 55 14.910 6.965 1.618 1.00 0.22 H new ATOM 818 N SER A 56 13.190 8.485 3.309 1.00 0.12 N ATOM 819 CA SER A 56 12.469 9.750 3.201 1.00 0.13 C ATOM 820 C SER A 56 12.550 10.293 1.765 1.00 0.12 C ATOM 821 O SER A 56 12.704 11.495 1.535 1.00 0.14 O ATOM 822 CB SER A 56 13.032 10.757 4.207 1.00 0.18 C ATOM 823 OG SER A 56 12.972 10.240 5.528 1.00 1.18 O ATOM 0 H SER A 56 14.114 8.563 3.734 1.00 0.12 H new ATOM 0 HA SER A 56 11.417 9.584 3.434 1.00 0.13 H new ATOM 0 HB2 SER A 56 14.065 10.994 3.951 1.00 0.18 H new ATOM 0 HB3 SER A 56 12.468 11.688 4.150 1.00 0.18 H new ATOM 0 HG SER A 56 13.338 10.899 6.154 1.00 1.18 H new ATOM 829 N LEU A 57 12.413 9.371 0.817 1.00 0.11 N ATOM 830 CA LEU A 57 12.462 9.645 -0.606 1.00 0.11 C ATOM 831 C LEU A 57 11.475 8.743 -1.335 1.00 0.08 C ATOM 832 O LEU A 57 10.445 9.184 -1.836 1.00 0.08 O ATOM 833 CB LEU A 57 13.854 9.336 -1.121 1.00 0.14 C ATOM 834 CG LEU A 57 14.988 10.015 -0.373 1.00 0.19 C ATOM 835 CD1 LEU A 57 16.320 9.421 -0.789 1.00 0.24 C ATOM 836 CD2 LEU A 57 14.967 11.516 -0.614 1.00 0.21 C ATOM 0 H LEU A 57 12.261 8.385 1.029 1.00 0.11 H new ATOM 0 HA LEU A 57 12.211 10.691 -0.779 1.00 0.11 H new ATOM 0 HB2 LEU A 57 14.008 8.258 -1.080 1.00 0.14 H new ATOM 0 HB3 LEU A 57 13.908 9.626 -2.170 1.00 0.14 H new ATOM 0 HG LEU A 57 14.852 9.844 0.695 1.00 0.19 H new ATOM 0 HD11 LEU A 57 17.125 9.916 -0.246 1.00 0.24 H new ATOM 0 HD12 LEU A 57 16.330 8.355 -0.561 1.00 0.24 H new ATOM 0 HD13 LEU A 57 16.464 9.564 -1.860 1.00 0.24 H new ATOM 0 HD21 LEU A 57 15.787 11.983 -0.069 1.00 0.21 H new ATOM 0 HD22 LEU A 57 15.079 11.715 -1.680 1.00 0.21 H new ATOM 0 HD23 LEU A 57 14.019 11.927 -0.266 1.00 0.21 H new ATOM 848 N THR A 58 11.806 7.458 -1.352 1.00 0.06 N ATOM 849 CA THR A 58 11.024 6.453 -2.049 1.00 0.05 C ATOM 850 C THR A 58 9.692 6.206 -1.367 1.00 0.04 C ATOM 851 O THR A 58 8.675 5.991 -2.024 1.00 0.04 O ATOM 852 CB THR A 58 11.805 5.139 -2.119 1.00 0.05 C ATOM 853 OG1 THR A 58 12.527 4.955 -0.894 1.00 0.07 O ATOM 854 CG2 THR A 58 12.766 5.138 -3.291 1.00 0.07 C ATOM 0 H THR A 58 12.629 7.085 -0.879 1.00 0.06 H new ATOM 0 HA THR A 58 10.830 6.827 -3.054 1.00 0.05 H new ATOM 0 HB THR A 58 11.101 4.319 -2.261 1.00 0.05 H new ATOM 0 HG1 THR A 58 13.368 4.486 -1.077 1.00 0.07 H new ATOM 0 HG21 THR A 58 13.308 4.192 -3.317 1.00 0.07 H new ATOM 0 HG22 THR A 58 12.208 5.262 -4.219 1.00 0.07 H new ATOM 0 HG23 THR A 58 13.474 5.959 -3.181 1.00 0.07 H new ATOM 862 N ALA A 59 9.703 6.222 -0.043 1.00 0.04 N ATOM 863 CA ALA A 59 8.485 6.093 0.727 1.00 0.04 C ATOM 864 C ALA A 59 7.509 7.179 0.338 1.00 0.04 C ATOM 865 O ALA A 59 6.305 6.979 0.339 1.00 0.05 O ATOM 866 CB ALA A 59 8.784 6.191 2.215 1.00 0.04 C ATOM 0 H ALA A 59 10.548 6.324 0.519 1.00 0.04 H new ATOM 0 HA ALA A 59 8.046 5.118 0.516 1.00 0.04 H new ATOM 0 HB1 ALA A 59 7.857 6.092 2.780 1.00 0.04 H new ATOM 0 HB2 ALA A 59 9.470 5.394 2.501 1.00 0.04 H new ATOM 0 HB3 ALA A 59 9.239 7.157 2.432 1.00 0.04 H new ATOM 872 N LEU A 60 8.060 8.328 0.001 1.00 0.05 N ATOM 873 CA LEU A 60 7.278 9.495 -0.346 1.00 0.07 C ATOM 874 C LEU A 60 6.570 9.302 -1.674 1.00 0.06 C ATOM 875 O LEU A 60 5.377 9.583 -1.782 1.00 0.07 O ATOM 876 CB LEU A 60 8.178 10.730 -0.385 1.00 0.09 C ATOM 877 CG LEU A 60 8.673 11.235 0.985 1.00 0.13 C ATOM 878 CD1 LEU A 60 7.515 11.697 1.834 1.00 0.46 C ATOM 879 CD2 LEU A 60 9.431 10.161 1.736 1.00 0.36 C ATOM 0 H LEU A 60 9.068 8.478 -0.040 1.00 0.05 H new ATOM 0 HA LEU A 60 6.513 9.640 0.417 1.00 0.07 H new ATOM 0 HB2 LEU A 60 9.046 10.506 -1.005 1.00 0.09 H new ATOM 0 HB3 LEU A 60 7.635 11.538 -0.876 1.00 0.09 H new ATOM 0 HG LEU A 60 9.345 12.070 0.790 1.00 0.13 H new ATOM 0 HD11 LEU A 60 7.887 12.049 2.796 1.00 0.46 H new ATOM 0 HD12 LEU A 60 6.994 12.509 1.327 1.00 0.46 H new ATOM 0 HD13 LEU A 60 6.826 10.867 1.993 1.00 0.46 H new ATOM 0 HD21 LEU A 60 9.764 10.555 2.696 1.00 0.36 H new ATOM 0 HD22 LEU A 60 8.779 9.304 1.902 1.00 0.36 H new ATOM 0 HD23 LEU A 60 10.297 9.851 1.151 1.00 0.36 H new ATOM 891 N GLU A 61 7.290 8.810 -2.677 1.00 0.05 N ATOM 892 CA GLU A 61 6.675 8.534 -3.972 1.00 0.05 C ATOM 893 C GLU A 61 5.773 7.312 -3.889 1.00 0.05 C ATOM 894 O GLU A 61 4.773 7.230 -4.588 1.00 0.06 O ATOM 895 CB GLU A 61 7.726 8.345 -5.068 1.00 0.07 C ATOM 896 CG GLU A 61 8.906 7.500 -4.640 1.00 0.11 C ATOM 897 CD GLU A 61 9.898 7.261 -5.758 1.00 0.25 C ATOM 898 OE1 GLU A 61 9.492 6.753 -6.825 1.00 0.37 O ATOM 899 OE2 GLU A 61 11.091 7.567 -5.570 1.00 0.44 O ATOM 0 H GLU A 61 8.286 8.596 -2.621 1.00 0.05 H new ATOM 0 HA GLU A 61 6.070 9.401 -4.237 1.00 0.05 H new ATOM 0 HB2 GLU A 61 7.255 7.882 -5.935 1.00 0.07 H new ATOM 0 HB3 GLU A 61 8.087 9.323 -5.385 1.00 0.07 H new ATOM 0 HG2 GLU A 61 9.414 7.989 -3.809 1.00 0.11 H new ATOM 0 HG3 GLU A 61 8.544 6.540 -4.271 1.00 0.11 H new ATOM 906 N LEU A 62 6.121 6.365 -3.030 1.00 0.04 N ATOM 907 CA LEU A 62 5.257 5.217 -2.780 1.00 0.03 C ATOM 908 C LEU A 62 3.977 5.661 -2.110 1.00 0.04 C ATOM 909 O LEU A 62 2.884 5.253 -2.491 1.00 0.05 O ATOM 910 CB LEU A 62 5.926 4.212 -1.872 1.00 0.03 C ATOM 911 CG LEU A 62 5.009 3.081 -1.440 1.00 0.03 C ATOM 912 CD1 LEU A 62 4.482 2.338 -2.645 1.00 0.03 C ATOM 913 CD2 LEU A 62 5.739 2.154 -0.515 1.00 0.04 C ATOM 0 H LEU A 62 6.990 6.367 -2.496 1.00 0.04 H new ATOM 0 HA LEU A 62 5.049 4.757 -3.746 1.00 0.03 H new ATOM 0 HB2 LEU A 62 6.792 3.792 -2.384 1.00 0.03 H new ATOM 0 HB3 LEU A 62 6.298 4.726 -0.986 1.00 0.03 H new ATOM 0 HG LEU A 62 4.157 3.501 -0.906 1.00 0.03 H new ATOM 0 HD11 LEU A 62 3.827 1.531 -2.317 1.00 0.03 H new ATOM 0 HD12 LEU A 62 3.922 3.025 -3.280 1.00 0.03 H new ATOM 0 HD13 LEU A 62 5.316 1.921 -3.209 1.00 0.03 H new ATOM 0 HD21 LEU A 62 5.074 1.346 -0.210 1.00 0.04 H new ATOM 0 HD22 LEU A 62 6.606 1.737 -1.027 1.00 0.04 H new ATOM 0 HD23 LEU A 62 6.069 2.704 0.366 1.00 0.04 H new ATOM 925 N ARG A 63 4.138 6.484 -1.094 1.00 0.05 N ATOM 926 CA ARG A 63 3.026 7.060 -0.387 1.00 0.06 C ATOM 927 C ARG A 63 2.154 7.763 -1.402 1.00 0.06 C ATOM 928 O ARG A 63 0.939 7.592 -1.434 1.00 0.08 O ATOM 929 CB ARG A 63 3.565 8.052 0.639 1.00 0.10 C ATOM 930 CG ARG A 63 2.543 9.068 1.113 1.00 0.15 C ATOM 931 CD ARG A 63 3.215 10.366 1.530 1.00 0.43 C ATOM 932 NE ARG A 63 4.010 10.953 0.448 1.00 0.21 N ATOM 933 CZ ARG A 63 4.121 12.264 0.235 1.00 0.52 C ATOM 934 NH1 ARG A 63 3.506 13.123 1.038 1.00 0.74 N ATOM 935 NH2 ARG A 63 4.851 12.719 -0.779 1.00 0.76 N ATOM 0 H ARG A 63 5.050 6.770 -0.738 1.00 0.05 H new ATOM 0 HA ARG A 63 2.442 6.301 0.134 1.00 0.06 H new ATOM 0 HB2 ARG A 63 3.939 7.500 1.501 1.00 0.10 H new ATOM 0 HB3 ARG A 63 4.414 8.581 0.206 1.00 0.10 H new ATOM 0 HG2 ARG A 63 1.826 9.266 0.316 1.00 0.15 H new ATOM 0 HG3 ARG A 63 1.982 8.659 1.953 1.00 0.15 H new ATOM 0 HD2 ARG A 63 2.455 11.080 1.848 1.00 0.43 H new ATOM 0 HD3 ARG A 63 3.858 10.180 2.390 1.00 0.43 H new ATOM 0 HE ARG A 63 4.508 10.321 -0.179 1.00 0.21 H new ATOM 0 HH11 ARG A 63 2.947 12.780 1.820 1.00 0.74 H new ATOM 0 HH12 ARG A 63 3.592 14.126 0.874 1.00 0.74 H new ATOM 0 HH21 ARG A 63 5.329 12.064 -1.398 1.00 0.76 H new ATOM 0 HH22 ARG A 63 4.933 13.723 -0.938 1.00 0.76 H new ATOM 949 N ASP A 64 2.829 8.510 -2.264 1.00 0.06 N ATOM 950 CA ASP A 64 2.199 9.210 -3.360 1.00 0.07 C ATOM 951 C ASP A 64 1.446 8.233 -4.251 1.00 0.06 C ATOM 952 O ASP A 64 0.321 8.500 -4.675 1.00 0.07 O ATOM 953 CB ASP A 64 3.259 9.948 -4.165 1.00 0.09 C ATOM 954 CG ASP A 64 2.664 10.959 -5.123 1.00 0.19 C ATOM 955 OD1 ASP A 64 2.627 10.680 -6.339 1.00 0.32 O ATOM 956 OD2 ASP A 64 2.222 12.032 -4.662 1.00 0.39 O ATOM 0 H ASP A 64 3.839 8.645 -2.217 1.00 0.06 H new ATOM 0 HA ASP A 64 1.484 9.929 -2.961 1.00 0.07 H new ATOM 0 HB2 ASP A 64 3.940 10.457 -3.482 1.00 0.09 H new ATOM 0 HB3 ASP A 64 3.852 9.226 -4.727 1.00 0.09 H new ATOM 961 N HIS A 65 2.071 7.083 -4.503 1.00 0.05 N ATOM 962 CA HIS A 65 1.472 6.033 -5.305 1.00 0.05 C ATOM 963 C HIS A 65 0.191 5.524 -4.676 1.00 0.05 C ATOM 964 O HIS A 65 -0.802 5.367 -5.361 1.00 0.06 O ATOM 965 CB HIS A 65 2.436 4.874 -5.480 1.00 0.04 C ATOM 966 CG HIS A 65 3.624 5.176 -6.330 1.00 0.04 C ATOM 967 ND1 HIS A 65 4.843 4.620 -6.315 1.00 0.06 N flip ATOM 968 CD2 HIS A 65 3.664 6.151 -7.305 1.00 0.05 C flip ATOM 969 CE1 HIS A 65 5.602 5.249 -7.262 1.00 0.06 C flip ATOM 970 NE2 HIS A 65 4.872 6.169 -7.846 1.00 0.05 N flip ATOM 0 H HIS A 65 3.004 6.860 -4.155 1.00 0.05 H new ATOM 0 HA HIS A 65 1.240 6.463 -6.280 1.00 0.05 H new ATOM 0 HB2 HIS A 65 2.781 4.554 -4.497 1.00 0.04 H new ATOM 0 HB3 HIS A 65 1.897 4.034 -5.917 1.00 0.04 H new ATOM 0 HD2 HIS A 65 2.843 6.795 -7.582 1.00 0.05 H new ATOM 0 HE1 HIS A 65 6.633 5.025 -7.492 1.00 0.06 H new ATOM 0 HE2 HIS A 65 5.183 6.793 -8.591 1.00 0.05 H new ATOM 979 N LEU A 66 0.208 5.281 -3.368 1.00 0.04 N ATOM 980 CA LEU A 66 -0.950 4.705 -2.687 1.00 0.04 C ATOM 981 C LEU A 66 -2.140 5.650 -2.727 1.00 0.05 C ATOM 982 O LEU A 66 -3.277 5.225 -2.883 1.00 0.06 O ATOM 983 CB LEU A 66 -0.607 4.393 -1.238 1.00 0.05 C ATOM 984 CG LEU A 66 0.137 3.073 -0.978 1.00 0.18 C ATOM 985 CD1 LEU A 66 1.073 2.713 -2.113 1.00 0.44 C ATOM 986 CD2 LEU A 66 0.923 3.182 0.306 1.00 0.38 C ATOM 0 H LEU A 66 1.005 5.472 -2.761 1.00 0.04 H new ATOM 0 HA LEU A 66 -1.216 3.786 -3.209 1.00 0.04 H new ATOM 0 HB2 LEU A 66 0.001 5.210 -0.848 1.00 0.05 H new ATOM 0 HB3 LEU A 66 -1.533 4.382 -0.663 1.00 0.05 H new ATOM 0 HG LEU A 66 -0.610 2.283 -0.901 1.00 0.18 H new ATOM 0 HD11 LEU A 66 1.577 1.774 -1.885 1.00 0.44 H new ATOM 0 HD12 LEU A 66 0.502 2.604 -3.035 1.00 0.44 H new ATOM 0 HD13 LEU A 66 1.815 3.502 -2.237 1.00 0.44 H new ATOM 0 HD21 LEU A 66 1.450 2.246 0.490 1.00 0.38 H new ATOM 0 HD22 LEU A 66 1.644 3.995 0.223 1.00 0.38 H new ATOM 0 HD23 LEU A 66 0.242 3.384 1.133 1.00 0.38 H new ATOM 998 N GLN A 67 -1.869 6.929 -2.573 1.00 0.05 N ATOM 999 CA GLN A 67 -2.921 7.945 -2.593 1.00 0.07 C ATOM 1000 C GLN A 67 -3.438 8.131 -4.000 1.00 0.07 C ATOM 1001 O GLN A 67 -4.600 8.440 -4.208 1.00 0.10 O ATOM 1002 CB GLN A 67 -2.389 9.268 -2.084 1.00 0.07 C ATOM 1003 CG GLN A 67 -1.496 9.095 -0.891 1.00 0.08 C ATOM 1004 CD GLN A 67 -0.515 10.236 -0.710 1.00 0.11 C ATOM 1005 OE1 GLN A 67 -0.025 10.775 -1.816 1.00 0.14 O flip ATOM 1006 NE2 GLN A 67 -0.173 10.605 0.413 1.00 0.10 N flip ATOM 0 H GLN A 67 -0.929 7.299 -2.432 1.00 0.05 H new ATOM 0 HA GLN A 67 -3.731 7.609 -1.946 1.00 0.07 H new ATOM 0 HB2 GLN A 67 -1.837 9.767 -2.880 1.00 0.07 H new ATOM 0 HB3 GLN A 67 -3.224 9.917 -1.820 1.00 0.07 H new ATOM 0 HG2 GLN A 67 -2.110 9.007 0.005 1.00 0.08 H new ATOM 0 HG3 GLN A 67 -0.943 8.161 -0.991 1.00 0.08 H new ATOM 0 HE21 GLN A 67 -0.575 10.163 1.240 1.00 0.10 H new ATOM 0 HE22 GLN A 67 0.513 11.353 0.517 1.00 0.10 H new ATOM 1015 N THR A 68 -2.555 7.963 -4.961 1.00 0.06 N ATOM 1016 CA THR A 68 -2.924 7.965 -6.350 1.00 0.08 C ATOM 1017 C THR A 68 -3.744 6.725 -6.661 1.00 0.07 C ATOM 1018 O THR A 68 -4.806 6.786 -7.282 1.00 0.09 O ATOM 1019 CB THR A 68 -1.629 8.004 -7.185 1.00 0.11 C ATOM 1020 OG1 THR A 68 -1.217 9.360 -7.394 1.00 0.22 O ATOM 1021 CG2 THR A 68 -1.765 7.283 -8.516 1.00 0.10 C ATOM 0 H THR A 68 -1.559 7.821 -4.794 1.00 0.06 H new ATOM 0 HA THR A 68 -3.535 8.835 -6.591 1.00 0.08 H new ATOM 0 HB THR A 68 -0.866 7.473 -6.615 1.00 0.11 H new ATOM 0 HG1 THR A 68 -0.393 9.373 -7.924 1.00 0.22 H new ATOM 0 HG21 THR A 68 -0.823 7.343 -9.060 1.00 0.10 H new ATOM 0 HG22 THR A 68 -2.016 6.237 -8.339 1.00 0.10 H new ATOM 0 HG23 THR A 68 -2.554 7.751 -9.104 1.00 0.10 H new ATOM 1029 N ALA A 69 -3.220 5.612 -6.202 1.00 0.06 N ATOM 1030 CA ALA A 69 -3.846 4.320 -6.349 1.00 0.07 C ATOM 1031 C ALA A 69 -5.240 4.288 -5.739 1.00 0.10 C ATOM 1032 O ALA A 69 -6.200 3.901 -6.395 1.00 0.13 O ATOM 1033 CB ALA A 69 -2.965 3.274 -5.704 1.00 0.08 C ATOM 0 H ALA A 69 -2.329 5.580 -5.706 1.00 0.06 H new ATOM 0 HA ALA A 69 -3.961 4.111 -7.413 1.00 0.07 H new ATOM 0 HB1 ALA A 69 -3.428 2.293 -5.809 1.00 0.08 H new ATOM 0 HB2 ALA A 69 -1.990 3.269 -6.191 1.00 0.08 H new ATOM 0 HB3 ALA A 69 -2.841 3.505 -4.646 1.00 0.08 H new ATOM 1039 N THR A 70 -5.344 4.707 -4.488 1.00 0.10 N ATOM 1040 CA THR A 70 -6.591 4.571 -3.749 1.00 0.13 C ATOM 1041 C THR A 70 -7.456 5.816 -3.871 1.00 0.14 C ATOM 1042 O THR A 70 -8.678 5.733 -4.014 1.00 0.16 O ATOM 1043 CB THR A 70 -6.311 4.301 -2.258 1.00 0.13 C ATOM 1044 OG1 THR A 70 -5.668 5.439 -1.667 1.00 0.11 O ATOM 1045 CG2 THR A 70 -5.407 3.097 -2.098 1.00 0.13 C ATOM 0 H THR A 70 -4.585 5.142 -3.964 1.00 0.10 H new ATOM 0 HA THR A 70 -7.128 3.728 -4.184 1.00 0.13 H new ATOM 0 HB THR A 70 -7.263 4.110 -1.762 1.00 0.13 H new ATOM 0 HG1 THR A 70 -4.764 5.532 -2.035 1.00 0.11 H new ATOM 0 HG21 THR A 70 -5.220 2.921 -1.039 1.00 0.13 H new ATOM 0 HG22 THR A 70 -5.888 2.221 -2.532 1.00 0.13 H new ATOM 0 HG23 THR A 70 -4.461 3.282 -2.608 1.00 0.13 H new ATOM 1053 N GLY A 71 -6.803 6.965 -3.841 1.00 0.13 N ATOM 1054 CA GLY A 71 -7.509 8.228 -3.828 1.00 0.15 C ATOM 1055 C GLY A 71 -7.660 8.762 -2.421 1.00 0.19 C ATOM 1056 O GLY A 71 -8.179 9.858 -2.203 1.00 0.31 O ATOM 0 H GLY A 71 -5.786 7.046 -3.825 1.00 0.13 H new ATOM 0 HA2 GLY A 71 -6.971 8.953 -4.438 1.00 0.15 H new ATOM 0 HA3 GLY A 71 -8.494 8.101 -4.278 1.00 0.15 H new ATOM 1060 N LEU A 72 -7.159 7.991 -1.472 1.00 0.15 N ATOM 1061 CA LEU A 72 -7.357 8.263 -0.059 1.00 0.17 C ATOM 1062 C LEU A 72 -6.196 9.080 0.497 1.00 0.17 C ATOM 1063 O LEU A 72 -5.349 9.567 -0.256 1.00 0.18 O ATOM 1064 CB LEU A 72 -7.515 6.934 0.694 1.00 0.19 C ATOM 1065 CG LEU A 72 -8.898 6.249 0.600 1.00 0.26 C ATOM 1066 CD1 LEU A 72 -9.959 7.058 1.324 1.00 0.65 C ATOM 1067 CD2 LEU A 72 -9.323 6.015 -0.841 1.00 0.32 C ATOM 0 H LEU A 72 -6.602 7.157 -1.660 1.00 0.15 H new ATOM 0 HA LEU A 72 -8.264 8.853 0.075 1.00 0.17 H new ATOM 0 HB2 LEU A 72 -6.764 6.239 0.320 1.00 0.19 H new ATOM 0 HB3 LEU A 72 -7.292 7.109 1.746 1.00 0.19 H new ATOM 0 HG LEU A 72 -8.799 5.278 1.084 1.00 0.26 H new ATOM 0 HD11 LEU A 72 -10.921 6.553 1.241 1.00 0.65 H new ATOM 0 HD12 LEU A 72 -9.689 7.154 2.376 1.00 0.65 H new ATOM 0 HD13 LEU A 72 -10.030 8.049 0.876 1.00 0.65 H new ATOM 0 HD21 LEU A 72 -10.300 5.532 -0.858 1.00 0.32 H new ATOM 0 HD22 LEU A 72 -9.381 6.970 -1.363 1.00 0.32 H new ATOM 0 HD23 LEU A 72 -8.593 5.375 -1.336 1.00 0.32 H new ATOM 1079 N ASN A 73 -6.157 9.225 1.812 1.00 0.18 N ATOM 1080 CA ASN A 73 -5.217 10.133 2.455 1.00 0.20 C ATOM 1081 C ASN A 73 -4.200 9.370 3.289 1.00 0.17 C ATOM 1082 O ASN A 73 -4.481 8.970 4.420 1.00 0.24 O ATOM 1083 CB ASN A 73 -5.980 11.118 3.339 1.00 0.29 C ATOM 1084 CG ASN A 73 -5.081 12.141 4.022 1.00 0.39 C ATOM 1085 OD1 ASN A 73 -4.025 12.569 3.346 1.00 1.08 O flip ATOM 1086 ND2 ASN A 73 -5.348 12.558 5.150 1.00 1.26 N flip ATOM 0 H ASN A 73 -6.767 8.724 2.458 1.00 0.18 H new ATOM 0 HA ASN A 73 -4.678 10.677 1.679 1.00 0.20 H new ATOM 0 HB2 ASN A 73 -6.719 11.642 2.732 1.00 0.29 H new ATOM 0 HB3 ASN A 73 -6.529 10.562 4.100 1.00 0.29 H new ATOM 0 HD21 ASN A 73 -6.169 12.207 5.642 1.00 1.26 H new ATOM 0 HD22 ASN A 73 -4.748 13.255 5.592 1.00 1.26 H new ATOM 1093 N LEU A 74 -3.024 9.154 2.722 1.00 0.10 N ATOM 1094 CA LEU A 74 -1.949 8.509 3.443 1.00 0.09 C ATOM 1095 C LEU A 74 -0.927 9.556 3.903 1.00 0.13 C ATOM 1096 O LEU A 74 -1.201 10.753 3.812 1.00 0.17 O ATOM 1097 CB LEU A 74 -1.329 7.420 2.575 1.00 0.07 C ATOM 1098 CG LEU A 74 -2.300 6.302 2.172 1.00 0.08 C ATOM 1099 CD1 LEU A 74 -3.066 6.649 0.897 1.00 0.41 C ATOM 1100 CD2 LEU A 74 -1.554 5.001 2.008 1.00 0.42 C ATOM 0 H LEU A 74 -2.794 9.418 1.764 1.00 0.10 H new ATOM 0 HA LEU A 74 -2.334 8.025 4.340 1.00 0.09 H new ATOM 0 HB2 LEU A 74 -0.926 7.878 1.672 1.00 0.07 H new ATOM 0 HB3 LEU A 74 -0.489 6.979 3.111 1.00 0.07 H new ATOM 0 HG LEU A 74 -3.034 6.193 2.971 1.00 0.08 H new ATOM 0 HD11 LEU A 74 -3.743 5.832 0.645 1.00 0.41 H new ATOM 0 HD12 LEU A 74 -3.641 7.561 1.055 1.00 0.41 H new ATOM 0 HD13 LEU A 74 -2.361 6.801 0.079 1.00 0.41 H new ATOM 0 HD21 LEU A 74 -2.253 4.215 1.722 1.00 0.42 H new ATOM 0 HD22 LEU A 74 -0.795 5.112 1.233 1.00 0.42 H new ATOM 0 HD23 LEU A 74 -1.074 4.735 2.950 1.00 0.42 H new ATOM 1112 N SER A 75 0.248 9.137 4.383 1.00 0.15 N ATOM 1113 CA SER A 75 1.112 10.075 5.100 1.00 0.22 C ATOM 1114 C SER A 75 2.599 9.827 4.820 1.00 0.15 C ATOM 1115 O SER A 75 2.956 8.835 4.192 1.00 0.12 O ATOM 1116 CB SER A 75 0.826 9.994 6.602 1.00 0.35 C ATOM 1117 OG SER A 75 1.400 11.088 7.295 1.00 0.98 O ATOM 0 H SER A 75 0.612 8.189 4.293 1.00 0.15 H new ATOM 0 HA SER A 75 0.886 11.078 4.739 1.00 0.22 H new ATOM 0 HB2 SER A 75 -0.251 9.980 6.769 1.00 0.35 H new ATOM 0 HB3 SER A 75 1.223 9.060 7.000 1.00 0.35 H new ATOM 0 HG SER A 75 1.200 11.011 8.251 1.00 0.98 H new ATOM 1123 N SER A 76 3.454 10.730 5.297 1.00 0.21 N ATOM 1124 CA SER A 76 4.886 10.712 4.976 1.00 0.22 C ATOM 1125 C SER A 76 5.572 9.404 5.389 1.00 0.18 C ATOM 1126 O SER A 76 6.221 8.750 4.570 1.00 0.23 O ATOM 1127 CB SER A 76 5.577 11.900 5.644 1.00 0.31 C ATOM 1128 OG SER A 76 4.951 13.120 5.282 1.00 1.32 O ATOM 0 H SER A 76 3.178 11.493 5.915 1.00 0.21 H new ATOM 0 HA SER A 76 4.975 10.786 3.892 1.00 0.22 H new ATOM 0 HB2 SER A 76 5.549 11.780 6.727 1.00 0.31 H new ATOM 0 HB3 SER A 76 6.627 11.925 5.353 1.00 0.31 H new ATOM 0 HG SER A 76 5.409 13.866 5.723 1.00 1.32 H new ATOM 1134 N THR A 77 5.396 9.003 6.641 1.00 0.15 N ATOM 1135 CA THR A 77 6.068 7.820 7.160 1.00 0.13 C ATOM 1136 C THR A 77 5.093 6.662 7.185 1.00 0.10 C ATOM 1137 O THR A 77 5.165 5.774 8.023 1.00 0.11 O ATOM 1138 CB THR A 77 6.647 8.064 8.565 1.00 0.18 C ATOM 1139 OG1 THR A 77 5.635 8.570 9.444 1.00 0.25 O ATOM 1140 CG2 THR A 77 7.803 9.046 8.491 1.00 0.21 C ATOM 0 H THR A 77 4.795 9.478 7.314 1.00 0.15 H new ATOM 0 HA THR A 77 6.905 7.584 6.503 1.00 0.13 H new ATOM 0 HB THR A 77 7.010 7.114 8.958 1.00 0.18 H new ATOM 0 HG1 THR A 77 5.256 7.832 9.966 1.00 0.25 H new ATOM 0 HG21 THR A 77 8.205 9.211 9.491 1.00 0.21 H new ATOM 0 HG22 THR A 77 8.584 8.640 7.848 1.00 0.21 H new ATOM 0 HG23 THR A 77 7.451 9.992 8.081 1.00 0.21 H new ATOM 1148 N LEU A 78 4.190 6.714 6.227 1.00 0.08 N ATOM 1149 CA LEU A 78 3.131 5.735 6.034 1.00 0.06 C ATOM 1150 C LEU A 78 3.656 4.302 6.167 1.00 0.05 C ATOM 1151 O LEU A 78 3.195 3.532 7.011 1.00 0.06 O ATOM 1152 CB LEU A 78 2.555 6.004 4.638 1.00 0.06 C ATOM 1153 CG LEU A 78 1.355 5.190 4.167 1.00 0.06 C ATOM 1154 CD1 LEU A 78 1.798 3.967 3.396 1.00 0.07 C ATOM 1155 CD2 LEU A 78 0.459 4.822 5.329 1.00 0.09 C ATOM 0 H LEU A 78 4.170 7.464 5.536 1.00 0.08 H new ATOM 0 HA LEU A 78 2.361 5.832 6.799 1.00 0.06 H new ATOM 0 HB2 LEU A 78 2.277 7.057 4.593 1.00 0.06 H new ATOM 0 HB3 LEU A 78 3.358 5.856 3.916 1.00 0.06 H new ATOM 0 HG LEU A 78 0.771 5.811 3.488 1.00 0.06 H new ATOM 0 HD11 LEU A 78 0.923 3.404 3.072 1.00 0.07 H new ATOM 0 HD12 LEU A 78 2.374 4.276 2.524 1.00 0.07 H new ATOM 0 HD13 LEU A 78 2.417 3.338 4.036 1.00 0.07 H new ATOM 0 HD21 LEU A 78 -0.389 4.242 4.965 1.00 0.09 H new ATOM 0 HD22 LEU A 78 1.022 4.229 6.049 1.00 0.09 H new ATOM 0 HD23 LEU A 78 0.097 5.730 5.811 1.00 0.09 H new ATOM 1167 N ILE A 79 4.628 3.965 5.340 1.00 0.05 N ATOM 1168 CA ILE A 79 5.186 2.616 5.307 1.00 0.05 C ATOM 1169 C ILE A 79 6.200 2.354 6.416 1.00 0.06 C ATOM 1170 O ILE A 79 6.859 1.315 6.435 1.00 0.07 O ATOM 1171 CB ILE A 79 5.856 2.364 3.957 1.00 0.04 C ATOM 1172 CG1 ILE A 79 7.055 3.277 3.763 1.00 0.04 C ATOM 1173 CG2 ILE A 79 4.884 2.574 2.822 1.00 0.04 C ATOM 1174 CD1 ILE A 79 7.555 3.282 2.345 1.00 0.05 C ATOM 0 H ILE A 79 5.054 4.610 4.674 1.00 0.05 H new ATOM 0 HA ILE A 79 4.349 1.935 5.462 1.00 0.05 H new ATOM 0 HB ILE A 79 6.192 1.327 3.953 1.00 0.04 H new ATOM 0 HG12 ILE A 79 6.784 4.292 4.052 1.00 0.04 H new ATOM 0 HG13 ILE A 79 7.859 2.960 4.427 1.00 0.04 H new ATOM 0 HG21 ILE A 79 5.387 2.388 1.873 1.00 0.04 H new ATOM 0 HG22 ILE A 79 4.045 1.886 2.929 1.00 0.04 H new ATOM 0 HG23 ILE A 79 4.516 3.600 2.843 1.00 0.04 H new ATOM 0 HD11 ILE A 79 8.412 3.951 2.264 1.00 0.05 H new ATOM 0 HD12 ILE A 79 7.854 2.273 2.061 1.00 0.05 H new ATOM 0 HD13 ILE A 79 6.762 3.626 1.681 1.00 0.05 H new ATOM 1186 N PHE A 80 6.330 3.289 7.331 1.00 0.08 N ATOM 1187 CA PHE A 80 7.218 3.117 8.465 1.00 0.10 C ATOM 1188 C PHE A 80 6.394 3.155 9.730 1.00 0.12 C ATOM 1189 O PHE A 80 6.841 2.785 10.816 1.00 0.19 O ATOM 1190 CB PHE A 80 8.292 4.198 8.467 1.00 0.11 C ATOM 1191 CG PHE A 80 9.178 4.141 7.253 1.00 0.11 C ATOM 1192 CD1 PHE A 80 9.520 5.297 6.573 1.00 0.12 C ATOM 1193 CD2 PHE A 80 9.651 2.924 6.781 1.00 0.12 C ATOM 1194 CE1 PHE A 80 10.318 5.242 5.447 1.00 0.14 C ATOM 1195 CE2 PHE A 80 10.450 2.862 5.656 1.00 0.14 C ATOM 1196 CZ PHE A 80 10.783 4.024 4.987 1.00 0.14 C ATOM 0 H PHE A 80 5.832 4.179 7.314 1.00 0.08 H new ATOM 0 HA PHE A 80 7.728 2.156 8.401 1.00 0.10 H new ATOM 0 HB2 PHE A 80 7.816 5.177 8.518 1.00 0.11 H new ATOM 0 HB3 PHE A 80 8.904 4.094 9.363 1.00 0.11 H new ATOM 0 HD1 PHE A 80 9.159 6.252 6.926 1.00 0.12 H new ATOM 0 HD2 PHE A 80 9.391 2.014 7.300 1.00 0.12 H new ATOM 0 HE1 PHE A 80 10.579 6.151 4.926 1.00 0.14 H new ATOM 0 HE2 PHE A 80 10.813 1.909 5.301 1.00 0.14 H new ATOM 0 HZ PHE A 80 11.406 3.981 4.106 1.00 0.14 H new ATOM 1206 N ASP A 81 5.172 3.617 9.554 1.00 0.11 N ATOM 1207 CA ASP A 81 4.159 3.568 10.573 1.00 0.13 C ATOM 1208 C ASP A 81 3.458 2.233 10.467 1.00 0.10 C ATOM 1209 O ASP A 81 3.043 1.636 11.455 1.00 0.12 O ATOM 1210 CB ASP A 81 3.163 4.702 10.356 1.00 0.18 C ATOM 1211 CG ASP A 81 3.410 5.887 11.262 1.00 0.55 C ATOM 1212 OD1 ASP A 81 2.896 5.883 12.400 1.00 0.89 O ATOM 1213 OD2 ASP A 81 4.105 6.837 10.838 1.00 0.82 O ATOM 0 H ASP A 81 4.856 4.043 8.682 1.00 0.11 H new ATOM 0 HA ASP A 81 4.602 3.681 11.563 1.00 0.13 H new ATOM 0 HB2 ASP A 81 3.214 5.029 9.317 1.00 0.18 H new ATOM 0 HB3 ASP A 81 2.153 4.328 10.523 1.00 0.18 H new ATOM 1218 N HIS A 82 3.326 1.790 9.230 1.00 0.06 N ATOM 1219 CA HIS A 82 2.814 0.483 8.912 1.00 0.05 C ATOM 1220 C HIS A 82 3.906 -0.248 8.165 1.00 0.05 C ATOM 1221 O HIS A 82 4.152 0.014 6.992 1.00 0.05 O ATOM 1222 CB HIS A 82 1.543 0.609 8.077 1.00 0.05 C ATOM 1223 CG HIS A 82 0.572 1.575 8.676 1.00 0.07 C ATOM 1224 ND1 HIS A 82 -0.329 1.228 9.657 1.00 0.10 N ATOM 1225 CD2 HIS A 82 0.424 2.905 8.480 1.00 0.09 C ATOM 1226 CE1 HIS A 82 -0.987 2.303 10.045 1.00 0.12 C ATOM 1227 NE2 HIS A 82 -0.550 3.338 9.348 1.00 0.11 N ATOM 0 H HIS A 82 3.577 2.342 8.410 1.00 0.06 H new ATOM 0 HA HIS A 82 2.545 -0.072 9.811 1.00 0.05 H new ATOM 0 HB2 HIS A 82 1.802 0.934 7.069 1.00 0.05 H new ATOM 0 HB3 HIS A 82 1.071 -0.369 7.985 1.00 0.05 H new ATOM 0 HD2 HIS A 82 0.969 3.513 7.773 1.00 0.09 H new ATOM 0 HE1 HIS A 82 -1.754 2.333 10.805 1.00 0.12 H new ATOM 0 HE2 HIS A 82 -0.881 4.299 9.439 1.00 0.11 H new ATOM 1236 N PRO A 83 4.574 -1.166 8.859 1.00 0.05 N ATOM 1237 CA PRO A 83 5.880 -1.697 8.455 1.00 0.06 C ATOM 1238 C PRO A 83 5.891 -2.373 7.093 1.00 0.05 C ATOM 1239 O PRO A 83 6.838 -2.213 6.326 1.00 0.06 O ATOM 1240 CB PRO A 83 6.208 -2.715 9.553 1.00 0.08 C ATOM 1241 CG PRO A 83 4.894 -3.046 10.177 1.00 0.09 C ATOM 1242 CD PRO A 83 4.086 -1.786 10.095 1.00 0.06 C ATOM 0 HA PRO A 83 6.604 -0.889 8.351 1.00 0.06 H new ATOM 0 HB2 PRO A 83 6.683 -3.604 9.138 1.00 0.08 H new ATOM 0 HB3 PRO A 83 6.899 -2.297 10.285 1.00 0.08 H new ATOM 0 HG2 PRO A 83 4.403 -3.863 9.648 1.00 0.09 H new ATOM 0 HG3 PRO A 83 5.020 -3.366 11.211 1.00 0.09 H new ATOM 0 HD2 PRO A 83 3.017 -1.994 10.048 1.00 0.06 H new ATOM 0 HD3 PRO A 83 4.249 -1.144 10.961 1.00 0.06 H new ATOM 1250 N THR A 84 4.856 -3.130 6.789 1.00 0.04 N ATOM 1251 CA THR A 84 4.852 -3.928 5.595 1.00 0.04 C ATOM 1252 C THR A 84 3.716 -3.524 4.692 1.00 0.03 C ATOM 1253 O THR A 84 2.759 -2.900 5.137 1.00 0.03 O ATOM 1254 CB THR A 84 4.721 -5.412 5.953 1.00 0.06 C ATOM 1255 OG1 THR A 84 3.493 -5.628 6.663 1.00 0.07 O ATOM 1256 CG2 THR A 84 5.889 -5.870 6.812 1.00 0.07 C ATOM 0 H THR A 84 4.011 -3.205 7.356 1.00 0.04 H new ATOM 0 HA THR A 84 5.794 -3.765 5.071 1.00 0.04 H new ATOM 0 HB THR A 84 4.723 -5.990 5.029 1.00 0.06 H new ATOM 0 HG1 THR A 84 3.546 -6.471 7.160 1.00 0.07 H new ATOM 0 HG21 THR A 84 5.772 -6.927 7.052 1.00 0.07 H new ATOM 0 HG22 THR A 84 6.821 -5.723 6.267 1.00 0.07 H new ATOM 0 HG23 THR A 84 5.912 -5.289 7.734 1.00 0.07 H new ATOM 1264 N PRO A 85 3.808 -3.867 3.403 1.00 0.04 N ATOM 1265 CA PRO A 85 2.712 -3.673 2.460 1.00 0.03 C ATOM 1266 C PRO A 85 1.474 -4.408 2.935 1.00 0.04 C ATOM 1267 O PRO A 85 0.359 -4.144 2.505 1.00 0.04 O ATOM 1268 CB PRO A 85 3.236 -4.280 1.156 1.00 0.04 C ATOM 1269 CG PRO A 85 4.718 -4.325 1.299 1.00 0.05 C ATOM 1270 CD PRO A 85 4.997 -4.454 2.768 1.00 0.04 C ATOM 0 HA PRO A 85 2.426 -2.627 2.349 1.00 0.03 H new ATOM 0 HB2 PRO A 85 2.828 -5.278 0.997 1.00 0.04 H new ATOM 0 HB3 PRO A 85 2.944 -3.675 0.297 1.00 0.04 H new ATOM 0 HG2 PRO A 85 5.136 -5.168 0.749 1.00 0.05 H new ATOM 0 HG3 PRO A 85 5.175 -3.422 0.894 1.00 0.05 H new ATOM 0 HD2 PRO A 85 5.133 -5.495 3.059 1.00 0.04 H new ATOM 0 HD3 PRO A 85 5.905 -3.922 3.051 1.00 0.04 H new ATOM 1278 N HIS A 86 1.704 -5.317 3.852 1.00 0.04 N ATOM 1279 CA HIS A 86 0.643 -6.042 4.515 1.00 0.04 C ATOM 1280 C HIS A 86 -0.045 -5.114 5.498 1.00 0.04 C ATOM 1281 O HIS A 86 -1.264 -4.996 5.511 1.00 0.06 O ATOM 1282 CB HIS A 86 1.253 -7.268 5.207 1.00 0.06 C ATOM 1283 CG HIS A 86 0.567 -7.746 6.460 1.00 0.10 C ATOM 1284 ND1 HIS A 86 0.511 -7.199 7.700 1.00 0.15 N flip ATOM 1285 CD2 HIS A 86 -0.103 -8.947 6.545 1.00 0.11 C flip ATOM 1286 CE1 HIS A 86 -0.177 -8.073 8.499 1.00 0.18 C flip ATOM 1287 NE2 HIS A 86 -0.538 -9.118 7.781 1.00 0.16 N flip ATOM 0 H HIS A 86 2.640 -5.578 4.163 1.00 0.04 H new ATOM 0 HA HIS A 86 -0.108 -6.390 3.805 1.00 0.04 H new ATOM 0 HB2 HIS A 86 1.268 -8.090 4.492 1.00 0.06 H new ATOM 0 HB3 HIS A 86 2.290 -7.040 5.452 1.00 0.06 H new ATOM 0 HD2 HIS A 86 -0.250 -9.640 5.730 1.00 0.11 H new ATOM 0 HE1 HIS A 86 -0.390 -7.929 9.548 1.00 0.18 H new ATOM 0 HE2 HIS A 86 -1.064 -9.923 8.122 1.00 0.16 H new ATOM 1296 N ALA A 87 0.773 -4.422 6.280 1.00 0.03 N ATOM 1297 CA ALA A 87 0.290 -3.514 7.312 1.00 0.03 C ATOM 1298 C ALA A 87 -0.250 -2.249 6.689 1.00 0.03 C ATOM 1299 O ALA A 87 -1.056 -1.530 7.274 1.00 0.06 O ATOM 1300 CB ALA A 87 1.413 -3.171 8.274 1.00 0.04 C ATOM 0 H ALA A 87 1.790 -4.474 6.217 1.00 0.03 H new ATOM 0 HA ALA A 87 -0.512 -4.009 7.859 1.00 0.03 H new ATOM 0 HB1 ALA A 87 1.040 -2.492 9.041 1.00 0.04 H new ATOM 0 HB2 ALA A 87 1.780 -4.083 8.744 1.00 0.04 H new ATOM 0 HB3 ALA A 87 2.226 -2.691 7.728 1.00 0.04 H new ATOM 1306 N VAL A 88 0.205 -1.994 5.491 1.00 0.02 N ATOM 1307 CA VAL A 88 -0.183 -0.814 4.764 1.00 0.03 C ATOM 1308 C VAL A 88 -1.466 -1.057 4.009 1.00 0.03 C ATOM 1309 O VAL A 88 -2.361 -0.220 4.012 1.00 0.04 O ATOM 1310 CB VAL A 88 0.919 -0.403 3.786 1.00 0.03 C ATOM 1311 CG1 VAL A 88 0.427 0.674 2.845 1.00 0.04 C ATOM 1312 CG2 VAL A 88 2.165 0.045 4.530 1.00 0.03 C ATOM 0 H VAL A 88 0.856 -2.599 4.991 1.00 0.02 H new ATOM 0 HA VAL A 88 -0.341 -0.009 5.482 1.00 0.03 H new ATOM 0 HB VAL A 88 1.185 -1.274 3.188 1.00 0.03 H new ATOM 0 HG11 VAL A 88 1.227 0.951 2.159 1.00 0.04 H new ATOM 0 HG12 VAL A 88 -0.425 0.300 2.277 1.00 0.04 H new ATOM 0 HG13 VAL A 88 0.124 1.549 3.420 1.00 0.04 H new ATOM 0 HG21 VAL A 88 2.934 0.332 3.813 1.00 0.03 H new ATOM 0 HG22 VAL A 88 1.923 0.898 5.164 1.00 0.03 H new ATOM 0 HG23 VAL A 88 2.533 -0.773 5.149 1.00 0.03 H new ATOM 1322 N ALA A 89 -1.559 -2.206 3.372 1.00 0.03 N ATOM 1323 CA ALA A 89 -2.755 -2.551 2.636 1.00 0.04 C ATOM 1324 C ALA A 89 -3.955 -2.609 3.558 1.00 0.04 C ATOM 1325 O ALA A 89 -5.021 -2.124 3.205 1.00 0.06 O ATOM 1326 CB ALA A 89 -2.587 -3.863 1.908 1.00 0.04 C ATOM 0 H ALA A 89 -0.824 -2.913 3.349 1.00 0.03 H new ATOM 0 HA ALA A 89 -2.925 -1.771 1.894 1.00 0.04 H new ATOM 0 HB1 ALA A 89 -3.502 -4.097 1.363 1.00 0.04 H new ATOM 0 HB2 ALA A 89 -1.757 -3.786 1.206 1.00 0.04 H new ATOM 0 HB3 ALA A 89 -2.381 -4.655 2.628 1.00 0.04 H new ATOM 1332 N GLU A 90 -3.784 -3.165 4.759 1.00 0.04 N ATOM 1333 CA GLU A 90 -4.882 -3.211 5.714 1.00 0.05 C ATOM 1334 C GLU A 90 -5.151 -1.812 6.244 1.00 0.05 C ATOM 1335 O GLU A 90 -6.262 -1.476 6.647 1.00 0.07 O ATOM 1336 CB GLU A 90 -4.555 -4.170 6.853 1.00 0.08 C ATOM 1337 CG GLU A 90 -3.193 -3.922 7.463 1.00 0.11 C ATOM 1338 CD GLU A 90 -2.833 -4.935 8.523 1.00 0.21 C ATOM 1339 OE1 GLU A 90 -2.771 -4.555 9.712 1.00 0.34 O ATOM 1340 OE2 GLU A 90 -2.608 -6.112 8.175 1.00 0.30 O ATOM 0 H GLU A 90 -2.912 -3.581 5.085 1.00 0.04 H new ATOM 0 HA GLU A 90 -5.779 -3.577 5.215 1.00 0.05 H new ATOM 0 HB2 GLU A 90 -5.316 -4.078 7.628 1.00 0.08 H new ATOM 0 HB3 GLU A 90 -4.600 -5.194 6.482 1.00 0.08 H new ATOM 0 HG2 GLU A 90 -2.439 -3.942 6.676 1.00 0.11 H new ATOM 0 HG3 GLU A 90 -3.172 -2.923 7.899 1.00 0.11 H new ATOM 1347 N HIS A 91 -4.109 -0.997 6.228 1.00 0.05 N ATOM 1348 CA HIS A 91 -4.216 0.398 6.585 1.00 0.05 C ATOM 1349 C HIS A 91 -5.036 1.152 5.546 1.00 0.05 C ATOM 1350 O HIS A 91 -5.633 2.189 5.835 1.00 0.06 O ATOM 1351 CB HIS A 91 -2.822 1.013 6.733 1.00 0.05 C ATOM 1352 CG HIS A 91 -2.835 2.502 6.780 1.00 0.06 C ATOM 1353 ND1 HIS A 91 -3.229 3.223 7.883 1.00 0.08 N ATOM 1354 CD2 HIS A 91 -2.519 3.403 5.832 1.00 0.07 C ATOM 1355 CE1 HIS A 91 -3.153 4.510 7.611 1.00 0.10 C ATOM 1356 NE2 HIS A 91 -2.723 4.649 6.371 1.00 0.09 N ATOM 0 H HIS A 91 -3.167 -1.289 5.966 1.00 0.05 H new ATOM 0 HA HIS A 91 -4.730 0.478 7.543 1.00 0.05 H new ATOM 0 HB2 HIS A 91 -2.360 0.632 7.644 1.00 0.05 H new ATOM 0 HB3 HIS A 91 -2.199 0.688 5.899 1.00 0.05 H new ATOM 0 HD2 HIS A 91 -2.170 3.186 4.833 1.00 0.07 H new ATOM 0 HE1 HIS A 91 -3.401 5.314 8.288 1.00 0.10 H new ATOM 0 HE2 HIS A 91 -2.568 5.536 5.892 1.00 0.09 H new ATOM 1365 N LEU A 92 -5.057 0.629 4.333 1.00 0.05 N ATOM 1366 CA LEU A 92 -5.817 1.237 3.260 1.00 0.06 C ATOM 1367 C LEU A 92 -7.299 0.966 3.438 1.00 0.08 C ATOM 1368 O LEU A 92 -8.129 1.664 2.876 1.00 0.12 O ATOM 1369 CB LEU A 92 -5.295 0.756 1.901 1.00 0.07 C ATOM 1370 CG LEU A 92 -4.193 1.641 1.304 1.00 0.07 C ATOM 1371 CD1 LEU A 92 -3.255 2.157 2.383 1.00 0.07 C ATOM 1372 CD2 LEU A 92 -3.401 0.883 0.262 1.00 0.09 C ATOM 0 H LEU A 92 -4.554 -0.218 4.068 1.00 0.05 H new ATOM 0 HA LEU A 92 -5.684 2.318 3.294 1.00 0.06 H new ATOM 0 HB2 LEU A 92 -4.912 -0.259 2.009 1.00 0.07 H new ATOM 0 HB3 LEU A 92 -6.128 0.709 1.200 1.00 0.07 H new ATOM 0 HG LEU A 92 -4.681 2.493 0.831 1.00 0.07 H new ATOM 0 HD11 LEU A 92 -2.485 2.781 1.928 1.00 0.07 H new ATOM 0 HD12 LEU A 92 -3.820 2.747 3.105 1.00 0.07 H new ATOM 0 HD13 LEU A 92 -2.786 1.314 2.891 1.00 0.07 H new ATOM 0 HD21 LEU A 92 -2.625 1.530 -0.147 1.00 0.09 H new ATOM 0 HD22 LEU A 92 -2.939 0.009 0.721 1.00 0.09 H new ATOM 0 HD23 LEU A 92 -4.067 0.563 -0.539 1.00 0.09 H new ATOM 1384 N LEU A 93 -7.611 -0.008 4.287 1.00 0.08 N ATOM 1385 CA LEU A 93 -8.997 -0.349 4.609 1.00 0.10 C ATOM 1386 C LEU A 93 -9.550 0.694 5.544 1.00 0.11 C ATOM 1387 O LEU A 93 -10.728 1.038 5.506 1.00 0.13 O ATOM 1388 CB LEU A 93 -9.100 -1.706 5.290 1.00 0.12 C ATOM 1389 CG LEU A 93 -8.962 -2.940 4.403 1.00 0.13 C ATOM 1390 CD1 LEU A 93 -7.869 -2.764 3.368 1.00 0.44 C ATOM 1391 CD2 LEU A 93 -8.659 -4.136 5.273 1.00 0.42 C ATOM 0 H LEU A 93 -6.918 -0.581 4.769 1.00 0.08 H new ATOM 0 HA LEU A 93 -9.560 -0.386 3.677 1.00 0.10 H new ATOM 0 HB2 LEU A 93 -8.332 -1.756 6.062 1.00 0.12 H new ATOM 0 HB3 LEU A 93 -10.064 -1.759 5.796 1.00 0.12 H new ATOM 0 HG LEU A 93 -9.900 -3.090 3.868 1.00 0.13 H new ATOM 0 HD11 LEU A 93 -7.800 -3.663 2.755 1.00 0.44 H new ATOM 0 HD12 LEU A 93 -8.103 -1.909 2.734 1.00 0.44 H new ATOM 0 HD13 LEU A 93 -6.917 -2.593 3.870 1.00 0.44 H new ATOM 0 HD21 LEU A 93 -8.558 -5.024 4.649 1.00 0.42 H new ATOM 0 HD22 LEU A 93 -7.728 -3.966 5.814 1.00 0.42 H new ATOM 0 HD23 LEU A 93 -9.471 -4.283 5.985 1.00 0.42 H new ATOM 1403 N GLU A 94 -8.656 1.201 6.372 1.00 0.11 N ATOM 1404 CA GLU A 94 -8.979 2.234 7.335 1.00 0.13 C ATOM 1405 C GLU A 94 -9.526 3.465 6.631 1.00 0.14 C ATOM 1406 O GLU A 94 -10.320 4.220 7.189 1.00 0.17 O ATOM 1407 CB GLU A 94 -7.715 2.593 8.099 1.00 0.15 C ATOM 1408 CG GLU A 94 -7.335 1.586 9.173 1.00 0.26 C ATOM 1409 CD GLU A 94 -8.416 1.409 10.220 1.00 0.44 C ATOM 1410 OE1 GLU A 94 -8.778 0.253 10.520 1.00 0.59 O ATOM 1411 OE2 GLU A 94 -8.911 2.426 10.751 1.00 0.64 O ATOM 0 H GLU A 94 -7.680 0.905 6.395 1.00 0.11 H new ATOM 0 HA GLU A 94 -9.742 1.868 8.022 1.00 0.13 H new ATOM 0 HB2 GLU A 94 -6.890 2.685 7.393 1.00 0.15 H new ATOM 0 HB3 GLU A 94 -7.848 3.570 8.563 1.00 0.15 H new ATOM 0 HG2 GLU A 94 -7.127 0.624 8.705 1.00 0.26 H new ATOM 0 HG3 GLU A 94 -6.414 1.910 9.659 1.00 0.26 H new ATOM 1418 N GLN A 95 -9.093 3.643 5.395 1.00 0.12 N ATOM 1419 CA GLN A 95 -9.463 4.789 4.595 1.00 0.14 C ATOM 1420 C GLN A 95 -10.812 4.555 3.913 1.00 0.15 C ATOM 1421 O GLN A 95 -11.530 5.493 3.566 1.00 0.16 O ATOM 1422 CB GLN A 95 -8.382 4.978 3.539 1.00 0.13 C ATOM 1423 CG GLN A 95 -6.982 4.702 4.054 1.00 0.11 C ATOM 1424 CD GLN A 95 -6.486 5.754 5.016 1.00 0.14 C ATOM 1425 OE1 GLN A 95 -6.830 6.931 4.915 1.00 0.18 O ATOM 1426 NE2 GLN A 95 -5.690 5.321 5.971 1.00 0.13 N ATOM 0 H GLN A 95 -8.471 2.990 4.919 1.00 0.12 H new ATOM 0 HA GLN A 95 -9.553 5.673 5.226 1.00 0.14 H new ATOM 0 HB2 GLN A 95 -8.588 4.318 2.697 1.00 0.13 H new ATOM 0 HB3 GLN A 95 -8.428 6.000 3.162 1.00 0.13 H new ATOM 0 HG2 GLN A 95 -6.968 3.731 4.549 1.00 0.11 H new ATOM 0 HG3 GLN A 95 -6.296 4.639 3.209 1.00 0.11 H new ATOM 0 HE21 GLN A 95 -5.433 4.335 6.013 1.00 0.13 H new ATOM 0 HE22 GLN A 95 -5.330 5.972 6.669 1.00 0.13 H new ATOM 1435 N ILE A 96 -11.140 3.285 3.746 1.00 0.16 N ATOM 1436 CA ILE A 96 -12.273 2.850 2.946 1.00 0.19 C ATOM 1437 C ILE A 96 -13.616 3.204 3.590 1.00 0.24 C ATOM 1438 O ILE A 96 -13.781 3.139 4.809 1.00 0.25 O ATOM 1439 CB ILE A 96 -12.138 1.336 2.716 1.00 0.17 C ATOM 1440 CG1 ILE A 96 -10.788 1.079 2.072 1.00 0.15 C ATOM 1441 CG2 ILE A 96 -13.244 0.762 1.860 1.00 0.19 C ATOM 1442 CD1 ILE A 96 -10.670 1.607 0.657 1.00 0.19 C ATOM 0 H ILE A 96 -10.620 2.516 4.168 1.00 0.16 H new ATOM 0 HA ILE A 96 -12.261 3.378 1.992 1.00 0.19 H new ATOM 0 HB ILE A 96 -12.218 0.836 3.681 1.00 0.17 H new ATOM 0 HG12 ILE A 96 -10.011 1.536 2.685 1.00 0.15 H new ATOM 0 HG13 ILE A 96 -10.598 0.006 2.065 1.00 0.15 H new ATOM 0 HG21 ILE A 96 -13.089 -0.310 1.736 1.00 0.19 H new ATOM 0 HG22 ILE A 96 -14.206 0.937 2.343 1.00 0.19 H new ATOM 0 HG23 ILE A 96 -13.236 1.245 0.883 1.00 0.19 H new ATOM 0 HD11 ILE A 96 -9.677 1.384 0.267 1.00 0.19 H new ATOM 0 HD12 ILE A 96 -11.422 1.132 0.027 1.00 0.19 H new ATOM 0 HD13 ILE A 96 -10.826 2.686 0.657 1.00 0.19 H new ATOM 1454 N PRO A 97 -14.582 3.597 2.749 1.00 0.27 N ATOM 1455 CA PRO A 97 -15.891 4.101 3.177 1.00 0.33 C ATOM 1456 C PRO A 97 -16.874 3.011 3.621 1.00 0.35 C ATOM 1457 O PRO A 97 -17.730 2.578 2.847 1.00 0.36 O ATOM 1458 CB PRO A 97 -16.403 4.775 1.910 1.00 0.36 C ATOM 1459 CG PRO A 97 -15.834 3.945 0.823 1.00 0.33 C ATOM 1460 CD PRO A 97 -14.460 3.591 1.283 1.00 0.28 C ATOM 0 HA PRO A 97 -15.802 4.744 4.053 1.00 0.33 H new ATOM 0 HB2 PRO A 97 -17.492 4.790 1.875 1.00 0.36 H new ATOM 0 HB3 PRO A 97 -16.068 5.810 1.842 1.00 0.36 H new ATOM 0 HG2 PRO A 97 -16.435 3.052 0.653 1.00 0.33 H new ATOM 0 HG3 PRO A 97 -15.805 4.494 -0.118 1.00 0.33 H new ATOM 0 HD2 PRO A 97 -14.150 2.615 0.909 1.00 0.28 H new ATOM 0 HD3 PRO A 97 -13.721 4.314 0.938 1.00 0.28 H new ATOM 1468 N GLY A 98 -16.746 2.561 4.859 1.00 0.36 N ATOM 1469 CA GLY A 98 -17.731 1.652 5.429 1.00 0.39 C ATOM 1470 C GLY A 98 -17.511 0.203 5.040 1.00 0.38 C ATOM 1471 O GLY A 98 -17.484 -0.682 5.895 1.00 0.42 O ATOM 0 H GLY A 98 -15.978 2.806 5.484 1.00 0.36 H new ATOM 0 HA2 GLY A 98 -17.706 1.736 6.515 1.00 0.39 H new ATOM 0 HA3 GLY A 98 -18.726 1.959 5.108 1.00 0.39 H new ATOM 1475 N ILE A 99 -17.379 -0.037 3.744 1.00 0.34 N ATOM 1476 CA ILE A 99 -17.152 -1.379 3.209 1.00 0.34 C ATOM 1477 C ILE A 99 -15.863 -1.997 3.740 1.00 0.37 C ATOM 1478 O ILE A 99 -15.775 -3.213 3.916 1.00 0.59 O ATOM 1479 CB ILE A 99 -17.078 -1.357 1.670 1.00 0.32 C ATOM 1480 CG1 ILE A 99 -16.565 0.003 1.197 1.00 0.39 C ATOM 1481 CG2 ILE A 99 -18.435 -1.668 1.065 1.00 0.34 C ATOM 1482 CD1 ILE A 99 -15.737 -0.047 -0.062 1.00 0.29 C ATOM 0 H ILE A 99 -17.426 0.690 3.030 1.00 0.34 H new ATOM 0 HA ILE A 99 -17.999 -1.983 3.536 1.00 0.34 H new ATOM 0 HB ILE A 99 -16.382 -2.127 1.336 1.00 0.32 H new ATOM 0 HG12 ILE A 99 -17.418 0.661 1.031 1.00 0.39 H new ATOM 0 HG13 ILE A 99 -15.968 0.449 1.992 1.00 0.39 H new ATOM 0 HG21 ILE A 99 -18.362 -1.648 -0.022 1.00 0.34 H new ATOM 0 HG22 ILE A 99 -18.760 -2.657 1.388 1.00 0.34 H new ATOM 0 HG23 ILE A 99 -19.159 -0.923 1.394 1.00 0.34 H new ATOM 0 HD11 ILE A 99 -15.415 0.960 -0.326 1.00 0.29 H new ATOM 0 HD12 ILE A 99 -14.863 -0.677 0.102 1.00 0.29 H new ATOM 0 HD13 ILE A 99 -16.335 -0.461 -0.874 1.00 0.29 H new ATOM 1494 N GLY A 100 -14.870 -1.163 3.990 1.00 0.26 N ATOM 1495 CA GLY A 100 -13.577 -1.653 4.401 1.00 0.28 C ATOM 1496 C GLY A 100 -13.261 -1.273 5.828 1.00 0.56 C ATOM 1497 O GLY A 100 -12.519 -2.016 6.497 1.00 1.33 O ATOM 1498 OXT GLY A 100 -13.779 -0.237 6.296 1.00 1.31 O ATOM 0 H GLY A 100 -14.938 -0.148 3.915 1.00 0.26 H new ATOM 0 HA2 GLY A 100 -13.550 -2.738 4.299 1.00 0.28 H new ATOM 0 HA3 GLY A 100 -12.809 -1.252 3.739 1.00 0.28 H new