USER MOD reduce.3.24.130724 H: found=0, std=0, add=754, rem=0, adj=29 USER MOD reduce.3.24.130724 removed 754 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 :FLIP no HE2:sc= -1.1 F(o=-5.2,f=-3.4) USER MOD Set 1.2: A 91 HIS : no HD1:sc= -2.06! X(o=-3.4!,f=-3.8) USER MOD Set 1.3: A 95 GLN : amide:sc= -0.214 X(o=-3.4,f=-3.6) USER MOD Set 2.1: A 45 THR OG1 : rot 52:sc= 0.319 USER MOD Set 2.2: A 46 HIS :FLIP no HD1:sc= 0.287 F(o=-0.27,f=0.61) USER MOD Set 3.1: A 33 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 65 HIS :FLIP no HD1:sc= -1.46 F(o=-2.6,f=-1.5) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 118:sc= 0.911 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.022 USER MOD Single : A 8 THR OG1 : rot -170:sc= 0 USER MOD Single : A 9 SER OG : rot 84:sc= 1.26 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= -2.17! C(o=-2.2!,f=-7.5!) USER MOD Single : A 23 THR OG1 : rot -34:sc= -1.11 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -2.05! C(o=-2.1!,f=-4.8!) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 18:sc= 0.985 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot -145:sc= -3.19! USER MOD Single : A 67 GLN :FLIP amide:sc= -2.88 F(o=-4.8!,f=-2.9) USER MOD Single : A 68 THR OG1 : rot 92:sc= 0.0565 USER MOD Single : A 70 THR OG1 : rot -67:sc= 1.4 USER MOD Single : A 73 ASN :FLIP amide:sc= -0.19 F(o=-2.6!,f=-0.19) USER MOD Single : A 75 SER OG : rot 180:sc= -0.0135 USER MOD Single : A 76 SER OG : rot 180:sc= 0 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.00875 USER MOD Single : A 84 THR OG1 : rot -160:sc= -0.801 USER MOD Single : A 86 HIS :FLIP no HD1:sc= -0.285 F(o=-0.86,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.374 15.281 -1.400 1.00 4.26 N ATOM 2 CA GLY A 1 -13.052 15.302 -0.728 1.00 3.40 C ATOM 3 C GLY A 1 -11.937 14.864 -1.655 1.00 2.51 C ATOM 4 O GLY A 1 -11.143 15.686 -2.121 1.00 2.92 O ATOM 0 H1 GLY A 1 -15.109 15.587 -0.731 1.00 4.26 H new ATOM 0 H2 GLY A 1 -14.359 15.925 -2.216 1.00 4.26 H new ATOM 0 H3 GLY A 1 -14.583 14.315 -1.725 1.00 4.26 H new ATOM 0 HA2 GLY A 1 -12.846 16.309 -0.364 1.00 3.40 H new ATOM 0 HA3 GLY A 1 -13.078 14.647 0.143 1.00 3.40 H new ATOM 10 N SER A 2 -11.875 13.572 -1.920 1.00 1.84 N ATOM 11 CA SER A 2 -10.891 13.021 -2.833 1.00 1.44 C ATOM 12 C SER A 2 -11.556 11.989 -3.738 1.00 1.14 C ATOM 13 O SER A 2 -12.783 11.856 -3.728 1.00 1.80 O ATOM 14 CB SER A 2 -9.740 12.393 -2.042 1.00 1.89 C ATOM 15 OG SER A 2 -10.210 11.368 -1.175 1.00 2.47 O ATOM 0 H SER A 2 -12.501 12.879 -1.511 1.00 1.84 H new ATOM 0 HA SER A 2 -10.483 13.817 -3.455 1.00 1.44 H new ATOM 0 HB2 SER A 2 -9.004 11.980 -2.732 1.00 1.89 H new ATOM 0 HB3 SER A 2 -9.234 13.162 -1.459 1.00 1.89 H new ATOM 0 HG SER A 2 -9.812 10.511 -1.436 1.00 2.47 H new ATOM 21 N THR A 3 -10.763 11.273 -4.522 1.00 0.93 N ATOM 22 CA THR A 3 -11.294 10.229 -5.382 1.00 0.78 C ATOM 23 C THR A 3 -11.893 9.090 -4.550 1.00 0.84 C ATOM 24 O THR A 3 -13.101 9.070 -4.303 1.00 1.82 O ATOM 25 CB THR A 3 -10.203 9.676 -6.322 1.00 0.67 C ATOM 26 OG1 THR A 3 -9.727 10.717 -7.183 1.00 0.74 O ATOM 27 CG2 THR A 3 -10.729 8.519 -7.156 1.00 0.97 C ATOM 0 H THR A 3 -9.752 11.396 -4.579 1.00 0.93 H new ATOM 0 HA THR A 3 -12.083 10.672 -5.990 1.00 0.78 H new ATOM 0 HB THR A 3 -9.382 9.307 -5.707 1.00 0.67 H new ATOM 0 HG1 THR A 3 -9.033 10.360 -7.776 1.00 0.74 H new ATOM 0 HG21 THR A 3 -9.937 8.151 -7.808 1.00 0.97 H new ATOM 0 HG22 THR A 3 -11.059 7.716 -6.497 1.00 0.97 H new ATOM 0 HG23 THR A 3 -11.569 8.859 -7.762 1.00 0.97 H new ATOM 35 N ALA A 4 -11.033 8.171 -4.107 1.00 0.63 N ATOM 36 CA ALA A 4 -11.433 6.989 -3.336 1.00 0.52 C ATOM 37 C ALA A 4 -12.288 6.015 -4.147 1.00 0.42 C ATOM 38 O ALA A 4 -11.939 4.845 -4.254 1.00 0.34 O ATOM 39 CB ALA A 4 -12.138 7.386 -2.044 1.00 0.61 C ATOM 0 H ALA A 4 -10.028 8.226 -4.274 1.00 0.63 H new ATOM 0 HA ALA A 4 -10.514 6.462 -3.080 1.00 0.52 H new ATOM 0 HB1 ALA A 4 -12.422 6.489 -1.494 1.00 0.61 H new ATOM 0 HB2 ALA A 4 -11.466 7.988 -1.433 1.00 0.61 H new ATOM 0 HB3 ALA A 4 -13.031 7.965 -2.280 1.00 0.61 H new ATOM 45 N THR A 5 -13.397 6.500 -4.704 1.00 0.48 N ATOM 46 CA THR A 5 -14.322 5.696 -5.519 1.00 0.48 C ATOM 47 C THR A 5 -13.599 4.835 -6.555 1.00 0.39 C ATOM 48 O THR A 5 -14.113 3.803 -6.978 1.00 0.42 O ATOM 49 CB THR A 5 -15.330 6.620 -6.223 1.00 0.58 C ATOM 50 OG1 THR A 5 -15.837 7.574 -5.278 1.00 0.70 O ATOM 51 CG2 THR A 5 -16.491 5.832 -6.813 1.00 0.66 C ATOM 0 H THR A 5 -13.686 7.473 -4.604 1.00 0.48 H new ATOM 0 HA THR A 5 -14.841 5.017 -4.842 1.00 0.48 H new ATOM 0 HB THR A 5 -14.815 7.128 -7.038 1.00 0.58 H new ATOM 0 HG1 THR A 5 -16.479 8.166 -5.723 1.00 0.70 H new ATOM 0 HG21 THR A 5 -17.184 6.516 -7.303 1.00 0.66 H new ATOM 0 HG22 THR A 5 -16.112 5.116 -7.542 1.00 0.66 H new ATOM 0 HG23 THR A 5 -17.010 5.298 -6.017 1.00 0.66 H new ATOM 59 N LEU A 6 -12.410 5.256 -6.939 1.00 0.30 N ATOM 60 CA LEU A 6 -11.555 4.466 -7.805 1.00 0.23 C ATOM 61 C LEU A 6 -11.306 3.090 -7.200 1.00 0.22 C ATOM 62 O LEU A 6 -11.762 2.074 -7.724 1.00 0.31 O ATOM 63 CB LEU A 6 -10.227 5.196 -8.003 1.00 0.21 C ATOM 64 CG LEU A 6 -9.081 4.361 -8.581 1.00 0.23 C ATOM 65 CD1 LEU A 6 -9.439 3.815 -9.952 1.00 0.29 C ATOM 66 CD2 LEU A 6 -7.819 5.200 -8.651 1.00 0.29 C ATOM 0 H LEU A 6 -12.010 6.152 -6.661 1.00 0.30 H new ATOM 0 HA LEU A 6 -12.049 4.333 -8.768 1.00 0.23 H new ATOM 0 HB2 LEU A 6 -10.398 6.047 -8.662 1.00 0.21 H new ATOM 0 HB3 LEU A 6 -9.909 5.597 -7.041 1.00 0.21 H new ATOM 0 HG LEU A 6 -8.906 3.510 -7.923 1.00 0.23 H new ATOM 0 HD11 LEU A 6 -8.607 3.226 -10.338 1.00 0.29 H new ATOM 0 HD12 LEU A 6 -10.324 3.184 -9.872 1.00 0.29 H new ATOM 0 HD13 LEU A 6 -9.644 4.643 -10.631 1.00 0.29 H new ATOM 0 HD21 LEU A 6 -7.007 4.601 -9.063 1.00 0.29 H new ATOM 0 HD22 LEU A 6 -7.992 6.065 -9.291 1.00 0.29 H new ATOM 0 HD23 LEU A 6 -7.550 5.537 -7.650 1.00 0.29 H new ATOM 78 N LEU A 7 -10.600 3.067 -6.084 1.00 0.16 N ATOM 79 CA LEU A 7 -10.262 1.818 -5.435 1.00 0.15 C ATOM 80 C LEU A 7 -11.415 1.323 -4.591 1.00 0.20 C ATOM 81 O LEU A 7 -11.638 0.133 -4.475 1.00 0.22 O ATOM 82 CB LEU A 7 -9.027 1.990 -4.565 1.00 0.14 C ATOM 83 CG LEU A 7 -7.918 0.979 -4.836 1.00 0.15 C ATOM 84 CD1 LEU A 7 -8.393 -0.403 -4.433 1.00 0.17 C ATOM 85 CD2 LEU A 7 -7.524 0.997 -6.305 1.00 0.19 C ATOM 0 H LEU A 7 -10.251 3.900 -5.610 1.00 0.16 H new ATOM 0 HA LEU A 7 -10.053 1.081 -6.210 1.00 0.15 H new ATOM 0 HB2 LEU A 7 -8.630 2.994 -4.713 1.00 0.14 H new ATOM 0 HB3 LEU A 7 -9.322 1.915 -3.518 1.00 0.14 H new ATOM 0 HG LEU A 7 -7.039 1.245 -4.249 1.00 0.15 H new ATOM 0 HD11 LEU A 7 -7.603 -1.129 -4.625 1.00 0.17 H new ATOM 0 HD12 LEU A 7 -8.640 -0.408 -3.371 1.00 0.17 H new ATOM 0 HD13 LEU A 7 -9.278 -0.667 -5.013 1.00 0.17 H new ATOM 0 HD21 LEU A 7 -6.732 0.269 -6.478 1.00 0.19 H new ATOM 0 HD22 LEU A 7 -8.390 0.744 -6.917 1.00 0.19 H new ATOM 0 HD23 LEU A 7 -7.168 1.991 -6.574 1.00 0.19 H new ATOM 97 N THR A 8 -12.153 2.245 -4.020 1.00 0.24 N ATOM 98 CA THR A 8 -13.278 1.918 -3.159 1.00 0.31 C ATOM 99 C THR A 8 -14.289 1.027 -3.881 1.00 0.35 C ATOM 100 O THR A 8 -14.879 0.125 -3.284 1.00 0.38 O ATOM 101 CB THR A 8 -13.956 3.203 -2.669 1.00 0.36 C ATOM 102 OG1 THR A 8 -13.098 3.877 -1.741 1.00 0.38 O ATOM 103 CG2 THR A 8 -15.300 2.918 -2.020 1.00 0.45 C ATOM 0 H THR A 8 -11.995 3.246 -4.136 1.00 0.24 H new ATOM 0 HA THR A 8 -12.898 1.364 -2.300 1.00 0.31 H new ATOM 0 HB THR A 8 -14.136 3.840 -3.535 1.00 0.36 H new ATOM 0 HG1 THR A 8 -13.590 4.607 -1.311 1.00 0.38 H new ATOM 0 HG21 THR A 8 -15.749 3.854 -1.686 1.00 0.45 H new ATOM 0 HG22 THR A 8 -15.959 2.438 -2.743 1.00 0.45 H new ATOM 0 HG23 THR A 8 -15.158 2.258 -1.164 1.00 0.45 H new ATOM 111 N SER A 9 -14.442 1.254 -5.178 1.00 0.36 N ATOM 112 CA SER A 9 -15.324 0.440 -5.997 1.00 0.42 C ATOM 113 C SER A 9 -14.781 -0.987 -6.107 1.00 0.39 C ATOM 114 O SER A 9 -15.521 -1.929 -6.383 1.00 0.43 O ATOM 115 CB SER A 9 -15.485 1.086 -7.372 1.00 0.49 C ATOM 116 OG SER A 9 -16.261 2.270 -7.282 1.00 1.16 O ATOM 0 H SER A 9 -13.964 1.998 -5.686 1.00 0.36 H new ATOM 0 HA SER A 9 -16.306 0.382 -5.529 1.00 0.42 H new ATOM 0 HB2 SER A 9 -14.504 1.319 -7.787 1.00 0.49 H new ATOM 0 HB3 SER A 9 -15.962 0.384 -8.056 1.00 0.49 H new ATOM 0 HG SER A 9 -15.684 3.021 -7.030 1.00 1.16 H new ATOM 122 N LYS A 10 -13.480 -1.135 -5.876 1.00 0.33 N ATOM 123 CA LYS A 10 -12.859 -2.441 -5.784 1.00 0.31 C ATOM 124 C LYS A 10 -13.254 -3.106 -4.484 1.00 0.28 C ATOM 125 O LYS A 10 -13.854 -4.177 -4.481 1.00 0.29 O ATOM 126 CB LYS A 10 -11.334 -2.324 -5.824 1.00 0.27 C ATOM 127 CG LYS A 10 -10.607 -3.649 -5.975 1.00 0.34 C ATOM 128 CD LYS A 10 -10.700 -4.205 -7.391 1.00 0.75 C ATOM 129 CE LYS A 10 -12.045 -4.865 -7.676 1.00 0.63 C ATOM 130 NZ LYS A 10 -11.968 -5.818 -8.814 1.00 0.77 N ATOM 0 H LYS A 10 -12.835 -0.355 -5.749 1.00 0.33 H new ATOM 0 HA LYS A 10 -13.198 -3.035 -6.633 1.00 0.31 H new ATOM 0 HB2 LYS A 10 -11.053 -1.673 -6.652 1.00 0.27 H new ATOM 0 HB3 LYS A 10 -10.995 -1.840 -4.908 1.00 0.27 H new ATOM 0 HG2 LYS A 10 -9.559 -3.518 -5.707 1.00 0.34 H new ATOM 0 HG3 LYS A 10 -11.026 -4.372 -5.275 1.00 0.34 H new ATOM 0 HD2 LYS A 10 -10.537 -3.398 -8.105 1.00 0.75 H new ATOM 0 HD3 LYS A 10 -9.903 -4.932 -7.545 1.00 0.75 H new ATOM 0 HE2 LYS A 10 -12.386 -5.392 -6.785 1.00 0.63 H new ATOM 0 HE3 LYS A 10 -12.786 -4.097 -7.896 1.00 0.63 H new ATOM 0 HZ1 LYS A 10 -12.903 -6.244 -8.974 1.00 0.77 H new ATOM 0 HZ2 LYS A 10 -11.667 -5.312 -9.671 1.00 0.77 H new ATOM 0 HZ3 LYS A 10 -11.280 -6.566 -8.594 1.00 0.77 H new ATOM 144 N LEU A 11 -12.926 -2.442 -3.380 1.00 0.24 N ATOM 145 CA LEU A 11 -13.150 -2.998 -2.048 1.00 0.23 C ATOM 146 C LEU A 11 -14.620 -3.301 -1.825 1.00 0.27 C ATOM 147 O LEU A 11 -14.969 -4.192 -1.054 1.00 0.28 O ATOM 148 CB LEU A 11 -12.645 -2.056 -0.949 1.00 0.21 C ATOM 149 CG LEU A 11 -11.150 -1.729 -0.991 1.00 0.17 C ATOM 150 CD1 LEU A 11 -10.371 -2.895 -1.563 1.00 0.16 C ATOM 151 CD2 LEU A 11 -10.891 -0.476 -1.800 1.00 0.19 C ATOM 0 H LEU A 11 -12.502 -1.514 -3.381 1.00 0.24 H new ATOM 0 HA LEU A 11 -12.582 -3.927 -1.992 1.00 0.23 H new ATOM 0 HB2 LEU A 11 -13.204 -1.122 -1.011 1.00 0.21 H new ATOM 0 HB3 LEU A 11 -12.874 -2.501 0.019 1.00 0.21 H new ATOM 0 HG LEU A 11 -10.814 -1.549 0.030 1.00 0.17 H new ATOM 0 HD11 LEU A 11 -9.310 -2.647 -1.586 1.00 0.16 H new ATOM 0 HD12 LEU A 11 -10.524 -3.776 -0.940 1.00 0.16 H new ATOM 0 HD13 LEU A 11 -10.717 -3.102 -2.575 1.00 0.16 H new ATOM 0 HD21 LEU A 11 -9.821 -0.266 -1.814 1.00 0.19 H new ATOM 0 HD22 LEU A 11 -11.245 -0.622 -2.820 1.00 0.19 H new ATOM 0 HD23 LEU A 11 -11.420 0.364 -1.349 1.00 0.19 H new ATOM 163 N ALA A 12 -15.469 -2.560 -2.513 1.00 0.30 N ATOM 164 CA ALA A 12 -16.904 -2.793 -2.480 1.00 0.35 C ATOM 165 C ALA A 12 -17.235 -4.230 -2.877 1.00 0.36 C ATOM 166 O ALA A 12 -18.213 -4.808 -2.400 1.00 0.40 O ATOM 167 CB ALA A 12 -17.597 -1.823 -3.419 1.00 0.38 C ATOM 0 H ALA A 12 -15.186 -1.782 -3.109 1.00 0.30 H new ATOM 0 HA ALA A 12 -17.258 -2.633 -1.462 1.00 0.35 H new ATOM 0 HB1 ALA A 12 -18.673 -1.998 -3.394 1.00 0.38 H new ATOM 0 HB2 ALA A 12 -17.388 -0.800 -3.105 1.00 0.38 H new ATOM 0 HB3 ALA A 12 -17.229 -1.973 -4.434 1.00 0.38 H new ATOM 173 N GLY A 13 -16.408 -4.797 -3.748 1.00 0.35 N ATOM 174 CA GLY A 13 -16.608 -6.158 -4.204 1.00 0.37 C ATOM 175 C GLY A 13 -15.841 -7.174 -3.378 1.00 0.34 C ATOM 176 O GLY A 13 -15.955 -8.379 -3.604 1.00 0.38 O ATOM 0 H GLY A 13 -15.594 -4.331 -4.150 1.00 0.35 H new ATOM 0 HA2 GLY A 13 -17.671 -6.396 -4.168 1.00 0.37 H new ATOM 0 HA3 GLY A 13 -16.299 -6.236 -5.246 1.00 0.37 H new ATOM 180 N LEU A 14 -15.043 -6.699 -2.430 1.00 0.29 N ATOM 181 CA LEU A 14 -14.294 -7.579 -1.556 1.00 0.26 C ATOM 182 C LEU A 14 -14.867 -7.586 -0.169 1.00 0.26 C ATOM 183 O LEU A 14 -15.764 -6.815 0.172 1.00 0.29 O ATOM 184 CB LEU A 14 -12.843 -7.142 -1.418 1.00 0.23 C ATOM 185 CG LEU A 14 -11.942 -7.344 -2.621 1.00 0.24 C ATOM 186 CD1 LEU A 14 -12.471 -8.453 -3.508 1.00 0.28 C ATOM 187 CD2 LEU A 14 -11.781 -6.042 -3.360 1.00 0.24 C ATOM 0 H LEU A 14 -14.901 -5.705 -2.250 1.00 0.29 H new ATOM 0 HA LEU A 14 -14.355 -8.567 -2.013 1.00 0.26 H new ATOM 0 HB2 LEU A 14 -12.832 -6.083 -1.162 1.00 0.23 H new ATOM 0 HB3 LEU A 14 -12.407 -7.679 -0.575 1.00 0.23 H new ATOM 0 HG LEU A 14 -10.953 -7.659 -2.287 1.00 0.24 H new ATOM 0 HD11 LEU A 14 -11.809 -8.581 -4.365 1.00 0.28 H new ATOM 0 HD12 LEU A 14 -12.514 -9.383 -2.941 1.00 0.28 H new ATOM 0 HD13 LEU A 14 -13.471 -8.194 -3.857 1.00 0.28 H new ATOM 0 HD21 LEU A 14 -11.133 -6.192 -4.224 1.00 0.24 H new ATOM 0 HD22 LEU A 14 -12.757 -5.691 -3.695 1.00 0.24 H new ATOM 0 HD23 LEU A 14 -11.336 -5.300 -2.697 1.00 0.24 H new ATOM 199 N THR A 15 -14.315 -8.470 0.615 1.00 0.25 N ATOM 200 CA THR A 15 -14.501 -8.469 2.043 1.00 0.26 C ATOM 201 C THR A 15 -13.245 -7.876 2.640 1.00 0.24 C ATOM 202 O THR A 15 -12.252 -7.785 1.923 1.00 0.21 O ATOM 203 CB THR A 15 -14.708 -9.903 2.562 1.00 0.28 C ATOM 204 OG1 THR A 15 -13.491 -10.657 2.428 1.00 0.27 O ATOM 205 CG2 THR A 15 -15.803 -10.589 1.767 1.00 0.31 C ATOM 0 H THR A 15 -13.715 -9.222 0.277 1.00 0.25 H new ATOM 0 HA THR A 15 -15.383 -7.892 2.320 1.00 0.26 H new ATOM 0 HB THR A 15 -14.993 -9.854 3.613 1.00 0.28 H new ATOM 0 HG1 THR A 15 -13.632 -11.567 2.762 1.00 0.27 H new ATOM 0 HG21 THR A 15 -15.943 -11.603 2.141 1.00 0.31 H new ATOM 0 HG22 THR A 15 -16.734 -10.031 1.873 1.00 0.31 H new ATOM 0 HG23 THR A 15 -15.520 -10.626 0.715 1.00 0.31 H new ATOM 213 N ALA A 16 -13.252 -7.482 3.903 1.00 0.26 N ATOM 214 CA ALA A 16 -12.069 -6.859 4.507 1.00 0.26 C ATOM 215 C ALA A 16 -10.808 -7.682 4.230 1.00 0.23 C ATOM 216 O ALA A 16 -9.715 -7.140 4.058 1.00 0.23 O ATOM 217 CB ALA A 16 -12.274 -6.691 6.003 1.00 0.31 C ATOM 0 H ALA A 16 -14.051 -7.578 4.530 1.00 0.26 H new ATOM 0 HA ALA A 16 -11.933 -5.877 4.055 1.00 0.26 H new ATOM 0 HB1 ALA A 16 -11.390 -6.228 6.442 1.00 0.31 H new ATOM 0 HB2 ALA A 16 -13.143 -6.057 6.182 1.00 0.31 H new ATOM 0 HB3 ALA A 16 -12.436 -7.667 6.460 1.00 0.31 H new ATOM 223 N THR A 17 -10.985 -8.989 4.138 1.00 0.24 N ATOM 224 CA THR A 17 -9.894 -9.903 3.890 1.00 0.24 C ATOM 225 C THR A 17 -9.433 -9.873 2.431 1.00 0.22 C ATOM 226 O THR A 17 -8.246 -9.995 2.147 1.00 0.28 O ATOM 227 CB THR A 17 -10.303 -11.336 4.273 1.00 0.27 C ATOM 228 OG1 THR A 17 -10.645 -11.395 5.665 1.00 0.34 O ATOM 229 CG2 THR A 17 -9.188 -12.313 3.970 1.00 0.30 C ATOM 0 H THR A 17 -11.893 -9.443 4.234 1.00 0.24 H new ATOM 0 HA THR A 17 -9.058 -9.579 4.509 1.00 0.24 H new ATOM 0 HB THR A 17 -11.174 -11.615 3.679 1.00 0.27 H new ATOM 0 HG1 THR A 17 -10.906 -12.310 5.899 1.00 0.34 H new ATOM 0 HG21 THR A 17 -9.500 -13.319 4.249 1.00 0.30 H new ATOM 0 HG22 THR A 17 -8.960 -12.286 2.904 1.00 0.30 H new ATOM 0 HG23 THR A 17 -8.299 -12.038 4.538 1.00 0.30 H new ATOM 237 N GLU A 18 -10.349 -9.740 1.494 1.00 0.20 N ATOM 238 CA GLU A 18 -9.961 -9.615 0.118 1.00 0.19 C ATOM 239 C GLU A 18 -9.505 -8.193 -0.185 1.00 0.17 C ATOM 240 O GLU A 18 -8.663 -7.972 -1.047 1.00 0.16 O ATOM 241 CB GLU A 18 -11.121 -9.999 -0.764 1.00 0.23 C ATOM 242 CG GLU A 18 -11.573 -11.430 -0.594 1.00 0.27 C ATOM 243 CD GLU A 18 -12.772 -11.752 -1.457 1.00 0.33 C ATOM 244 OE1 GLU A 18 -12.593 -12.320 -2.554 1.00 0.47 O ATOM 245 OE2 GLU A 18 -13.905 -11.427 -1.044 1.00 0.43 O ATOM 0 H GLU A 18 -11.354 -9.717 1.664 1.00 0.20 H new ATOM 0 HA GLU A 18 -9.123 -10.284 -0.080 1.00 0.19 H new ATOM 0 HB2 GLU A 18 -11.960 -9.336 -0.553 1.00 0.23 H new ATOM 0 HB3 GLU A 18 -10.842 -9.838 -1.805 1.00 0.23 H new ATOM 0 HG2 GLU A 18 -10.753 -12.102 -0.848 1.00 0.27 H new ATOM 0 HG3 GLU A 18 -11.821 -11.610 0.452 1.00 0.27 H new ATOM 252 N GLN A 19 -10.067 -7.234 0.539 1.00 0.16 N ATOM 253 CA GLN A 19 -9.686 -5.839 0.405 1.00 0.16 C ATOM 254 C GLN A 19 -8.249 -5.656 0.821 1.00 0.15 C ATOM 255 O GLN A 19 -7.468 -4.973 0.157 1.00 0.17 O ATOM 256 CB GLN A 19 -10.563 -4.979 1.291 1.00 0.18 C ATOM 257 CG GLN A 19 -12.023 -5.056 0.942 1.00 0.20 C ATOM 258 CD GLN A 19 -12.885 -4.296 1.910 1.00 0.23 C ATOM 259 OE1 GLN A 19 -12.501 -4.081 3.051 1.00 0.25 O ATOM 260 NE2 GLN A 19 -14.068 -3.925 1.466 1.00 0.24 N ATOM 0 H GLN A 19 -10.796 -7.403 1.232 1.00 0.16 H new ATOM 0 HA GLN A 19 -9.808 -5.543 -0.637 1.00 0.16 H new ATOM 0 HB2 GLN A 19 -10.429 -5.284 2.329 1.00 0.18 H new ATOM 0 HB3 GLN A 19 -10.234 -3.942 1.219 1.00 0.18 H new ATOM 0 HG2 GLN A 19 -12.175 -4.661 -0.063 1.00 0.20 H new ATOM 0 HG3 GLN A 19 -12.335 -6.100 0.925 1.00 0.20 H new ATOM 0 HE21 GLN A 19 -14.339 -4.129 0.504 1.00 0.24 H new ATOM 0 HE22 GLN A 19 -14.713 -3.433 2.084 1.00 0.24 H new ATOM 269 N ARG A 20 -7.903 -6.278 1.934 1.00 0.18 N ATOM 270 CA ARG A 20 -6.543 -6.243 2.411 1.00 0.22 C ATOM 271 C ARG A 20 -5.635 -6.929 1.409 1.00 0.18 C ATOM 272 O ARG A 20 -4.499 -6.525 1.201 1.00 0.24 O ATOM 273 CB ARG A 20 -6.451 -6.910 3.765 1.00 0.38 C ATOM 274 CG ARG A 20 -6.585 -8.384 3.675 1.00 0.64 C ATOM 275 CD ARG A 20 -6.522 -9.051 5.036 1.00 0.46 C ATOM 276 NE ARG A 20 -6.409 -10.503 4.925 1.00 0.96 N ATOM 277 CZ ARG A 20 -6.305 -11.329 5.966 1.00 1.11 C ATOM 278 NH1 ARG A 20 -6.341 -10.856 7.206 1.00 0.94 N ATOM 279 NH2 ARG A 20 -6.169 -12.631 5.766 1.00 1.77 N ATOM 0 H ARG A 20 -8.547 -6.810 2.519 1.00 0.18 H new ATOM 0 HA ARG A 20 -6.223 -5.207 2.520 1.00 0.22 H new ATOM 0 HB2 ARG A 20 -5.495 -6.662 4.226 1.00 0.38 H new ATOM 0 HB3 ARG A 20 -7.231 -6.515 4.416 1.00 0.38 H new ATOM 0 HG2 ARG A 20 -7.531 -8.632 3.195 1.00 0.64 H new ATOM 0 HG3 ARG A 20 -5.792 -8.781 3.041 1.00 0.64 H new ATOM 0 HD2 ARG A 20 -5.669 -8.662 5.592 1.00 0.46 H new ATOM 0 HD3 ARG A 20 -7.416 -8.799 5.606 1.00 0.46 H new ATOM 0 HE ARG A 20 -6.410 -10.911 3.990 1.00 0.96 H new ATOM 0 HH11 ARG A 20 -6.449 -9.855 7.367 1.00 0.94 H new ATOM 0 HH12 ARG A 20 -6.261 -11.494 7.998 1.00 0.94 H new ATOM 0 HH21 ARG A 20 -6.144 -13.001 4.816 1.00 1.77 H new ATOM 0 HH22 ARG A 20 -6.089 -13.264 6.562 1.00 1.77 H new ATOM 293 N ALA A 21 -6.178 -7.950 0.766 1.00 0.19 N ATOM 294 CA ALA A 21 -5.433 -8.747 -0.198 1.00 0.19 C ATOM 295 C ALA A 21 -5.172 -7.993 -1.498 1.00 0.16 C ATOM 296 O ALA A 21 -4.072 -8.064 -2.051 1.00 0.19 O ATOM 297 CB ALA A 21 -6.171 -10.044 -0.483 1.00 0.21 C ATOM 0 H ALA A 21 -7.144 -8.250 0.896 1.00 0.19 H new ATOM 0 HA ALA A 21 -4.462 -8.968 0.246 1.00 0.19 H new ATOM 0 HB1 ALA A 21 -5.606 -10.633 -1.205 1.00 0.21 H new ATOM 0 HB2 ALA A 21 -6.281 -10.611 0.441 1.00 0.21 H new ATOM 0 HB3 ALA A 21 -7.157 -9.820 -0.890 1.00 0.21 H new ATOM 303 N VAL A 22 -6.170 -7.264 -1.975 1.00 0.12 N ATOM 304 CA VAL A 22 -6.073 -6.618 -3.277 1.00 0.12 C ATOM 305 C VAL A 22 -5.049 -5.488 -3.277 1.00 0.08 C ATOM 306 O VAL A 22 -4.287 -5.341 -4.229 1.00 0.10 O ATOM 307 CB VAL A 22 -7.434 -6.095 -3.797 1.00 0.15 C ATOM 308 CG1 VAL A 22 -8.350 -7.253 -4.157 1.00 0.19 C ATOM 309 CG2 VAL A 22 -8.103 -5.188 -2.778 1.00 0.16 C ATOM 0 H VAL A 22 -7.050 -7.105 -1.485 1.00 0.12 H new ATOM 0 HA VAL A 22 -5.737 -7.397 -3.961 1.00 0.12 H new ATOM 0 HB VAL A 22 -7.243 -5.508 -4.695 1.00 0.15 H new ATOM 0 HG11 VAL A 22 -9.302 -6.865 -4.520 1.00 0.19 H new ATOM 0 HG12 VAL A 22 -7.884 -7.857 -4.935 1.00 0.19 H new ATOM 0 HG13 VAL A 22 -8.523 -7.868 -3.274 1.00 0.19 H new ATOM 0 HG21 VAL A 22 -9.056 -4.837 -3.173 1.00 0.16 H new ATOM 0 HG22 VAL A 22 -8.275 -5.742 -1.855 1.00 0.16 H new ATOM 0 HG23 VAL A 22 -7.459 -4.333 -2.574 1.00 0.16 H new ATOM 319 N THR A 23 -5.004 -4.687 -2.222 1.00 0.06 N ATOM 320 CA THR A 23 -3.989 -3.656 -2.161 1.00 0.04 C ATOM 321 C THR A 23 -2.769 -4.115 -1.410 1.00 0.05 C ATOM 322 O THR A 23 -1.777 -3.418 -1.390 1.00 0.11 O ATOM 323 CB THR A 23 -4.478 -2.323 -1.612 1.00 0.06 C ATOM 324 OG1 THR A 23 -3.395 -1.394 -1.540 1.00 0.09 O ATOM 325 CG2 THR A 23 -5.128 -2.460 -0.254 1.00 0.05 C ATOM 0 H THR A 23 -5.637 -4.730 -1.423 1.00 0.06 H new ATOM 0 HA THR A 23 -3.720 -3.476 -3.202 1.00 0.04 H new ATOM 0 HB THR A 23 -5.238 -1.953 -2.300 1.00 0.06 H new ATOM 0 HG1 THR A 23 -2.567 -1.872 -1.324 1.00 0.09 H new ATOM 0 HG21 THR A 23 -5.459 -1.481 0.092 1.00 0.05 H new ATOM 0 HG22 THR A 23 -5.986 -3.128 -0.327 1.00 0.05 H new ATOM 0 HG23 THR A 23 -4.408 -2.871 0.454 1.00 0.05 H new ATOM 333 N ARG A 24 -2.818 -5.296 -0.810 1.00 0.04 N ATOM 334 CA ARG A 24 -1.588 -5.960 -0.413 1.00 0.05 C ATOM 335 C ARG A 24 -0.775 -6.175 -1.663 1.00 0.08 C ATOM 336 O ARG A 24 0.447 -6.271 -1.636 1.00 0.17 O ATOM 337 CB ARG A 24 -1.877 -7.299 0.256 1.00 0.06 C ATOM 338 CG ARG A 24 -0.679 -8.225 0.274 1.00 0.17 C ATOM 339 CD ARG A 24 -1.084 -9.668 0.064 1.00 0.27 C ATOM 340 NE ARG A 24 -2.042 -9.826 -1.036 1.00 1.17 N ATOM 341 CZ ARG A 24 -2.472 -11.005 -1.486 1.00 1.52 C ATOM 342 NH1 ARG A 24 -2.063 -12.128 -0.912 1.00 1.37 N ATOM 343 NH2 ARG A 24 -3.324 -11.060 -2.503 1.00 2.38 N ATOM 0 H ARG A 24 -3.676 -5.803 -0.592 1.00 0.04 H new ATOM 0 HA ARG A 24 -1.048 -5.347 0.309 1.00 0.05 H new ATOM 0 HB2 ARG A 24 -2.208 -7.123 1.279 1.00 0.06 H new ATOM 0 HB3 ARG A 24 -2.699 -7.789 -0.265 1.00 0.06 H new ATOM 0 HG2 ARG A 24 0.023 -7.927 -0.505 1.00 0.17 H new ATOM 0 HG3 ARG A 24 -0.158 -8.128 1.227 1.00 0.17 H new ATOM 0 HD2 ARG A 24 -0.196 -10.265 -0.143 1.00 0.27 H new ATOM 0 HD3 ARG A 24 -1.523 -10.057 0.983 1.00 0.27 H new ATOM 0 HE ARG A 24 -2.401 -8.983 -1.484 1.00 1.17 H new ATOM 0 HH11 ARG A 24 -1.417 -12.092 -0.123 1.00 1.37 H new ATOM 0 HH12 ARG A 24 -2.394 -13.028 -1.259 1.00 1.37 H new ATOM 0 HH21 ARG A 24 -3.651 -10.199 -2.942 1.00 2.38 H new ATOM 0 HH22 ARG A 24 -3.652 -11.963 -2.846 1.00 2.38 H new ATOM 357 N LYS A 25 -1.494 -6.196 -2.765 1.00 0.05 N ATOM 358 CA LYS A 25 -0.920 -6.345 -4.050 1.00 0.08 C ATOM 359 C LYS A 25 -0.692 -4.967 -4.667 1.00 0.07 C ATOM 360 O LYS A 25 0.273 -4.762 -5.394 1.00 0.11 O ATOM 361 CB LYS A 25 -1.855 -7.170 -4.887 1.00 0.12 C ATOM 362 CG LYS A 25 -1.647 -6.991 -6.355 1.00 0.22 C ATOM 363 CD LYS A 25 -1.796 -8.318 -7.048 1.00 0.50 C ATOM 364 CE LYS A 25 -2.269 -8.172 -8.483 1.00 0.68 C ATOM 365 NZ LYS A 25 -2.463 -9.493 -9.134 1.00 1.33 N ATOM 0 H LYS A 25 -2.510 -6.107 -2.774 1.00 0.05 H new ATOM 0 HA LYS A 25 0.045 -6.848 -3.991 1.00 0.08 H new ATOM 0 HB2 LYS A 25 -1.725 -8.222 -4.634 1.00 0.12 H new ATOM 0 HB3 LYS A 25 -2.883 -6.907 -4.638 1.00 0.12 H new ATOM 0 HG2 LYS A 25 -2.370 -6.278 -6.751 1.00 0.22 H new ATOM 0 HG3 LYS A 25 -0.656 -6.579 -6.545 1.00 0.22 H new ATOM 0 HD2 LYS A 25 -0.840 -8.841 -7.035 1.00 0.50 H new ATOM 0 HD3 LYS A 25 -2.504 -8.936 -6.496 1.00 0.50 H new ATOM 0 HE2 LYS A 25 -3.206 -7.615 -8.503 1.00 0.68 H new ATOM 0 HE3 LYS A 25 -1.541 -7.591 -9.049 1.00 0.68 H new ATOM 0 HZ1 LYS A 25 -2.786 -9.354 -10.113 1.00 1.33 H new ATOM 0 HZ2 LYS A 25 -1.563 -10.014 -9.137 1.00 1.33 H new ATOM 0 HZ3 LYS A 25 -3.176 -10.038 -8.608 1.00 1.33 H new ATOM 379 N LEU A 26 -1.587 -4.013 -4.370 1.00 0.04 N ATOM 380 CA LEU A 26 -1.456 -2.656 -4.887 1.00 0.04 C ATOM 381 C LEU A 26 -0.286 -1.925 -4.232 1.00 0.04 C ATOM 382 O LEU A 26 0.573 -1.408 -4.937 1.00 0.04 O ATOM 383 CB LEU A 26 -2.777 -1.890 -4.713 1.00 0.04 C ATOM 384 CG LEU A 26 -2.781 -0.412 -5.111 1.00 0.04 C ATOM 385 CD1 LEU A 26 -2.261 0.423 -3.960 1.00 0.05 C ATOM 386 CD2 LEU A 26 -1.982 -0.178 -6.383 1.00 0.04 C ATOM 0 H LEU A 26 -2.403 -4.162 -3.777 1.00 0.04 H new ATOM 0 HA LEU A 26 -1.238 -2.711 -5.954 1.00 0.04 H new ATOM 0 HB2 LEU A 26 -3.544 -2.400 -5.296 1.00 0.04 H new ATOM 0 HB3 LEU A 26 -3.074 -1.960 -3.666 1.00 0.04 H new ATOM 0 HG LEU A 26 -3.805 -0.106 -5.327 1.00 0.04 H new ATOM 0 HD11 LEU A 26 -2.264 1.475 -4.244 1.00 0.05 H new ATOM 0 HD12 LEU A 26 -2.900 0.280 -3.089 1.00 0.05 H new ATOM 0 HD13 LEU A 26 -1.244 0.115 -3.718 1.00 0.05 H new ATOM 0 HD21 LEU A 26 -2.005 0.882 -6.638 1.00 0.04 H new ATOM 0 HD22 LEU A 26 -0.950 -0.491 -6.227 1.00 0.04 H new ATOM 0 HD23 LEU A 26 -2.417 -0.756 -7.198 1.00 0.04 H new ATOM 398 N VAL A 27 -0.239 -1.877 -2.896 1.00 0.04 N ATOM 399 CA VAL A 27 0.879 -1.226 -2.210 1.00 0.04 C ATOM 400 C VAL A 27 2.177 -1.867 -2.674 1.00 0.05 C ATOM 401 O VAL A 27 3.194 -1.207 -2.878 1.00 0.05 O ATOM 402 CB VAL A 27 0.787 -1.304 -0.661 1.00 0.05 C ATOM 403 CG1 VAL A 27 0.610 -2.729 -0.184 1.00 0.07 C ATOM 404 CG2 VAL A 27 2.031 -0.711 -0.023 1.00 0.05 C ATOM 0 H VAL A 27 -0.948 -2.273 -2.279 1.00 0.04 H new ATOM 0 HA VAL A 27 0.843 -0.168 -2.468 1.00 0.04 H new ATOM 0 HB VAL A 27 -0.088 -0.728 -0.360 1.00 0.05 H new ATOM 0 HG11 VAL A 27 0.550 -2.744 0.904 1.00 0.07 H new ATOM 0 HG12 VAL A 27 -0.307 -3.142 -0.604 1.00 0.07 H new ATOM 0 HG13 VAL A 27 1.460 -3.329 -0.508 1.00 0.07 H new ATOM 0 HG21 VAL A 27 1.949 -0.774 1.062 1.00 0.05 H new ATOM 0 HG22 VAL A 27 2.909 -1.266 -0.353 1.00 0.05 H new ATOM 0 HG23 VAL A 27 2.129 0.333 -0.319 1.00 0.05 H new ATOM 414 N LEU A 28 2.082 -3.166 -2.876 1.00 0.05 N ATOM 415 CA LEU A 28 3.161 -3.969 -3.393 1.00 0.05 C ATOM 416 C LEU A 28 3.546 -3.485 -4.781 1.00 0.05 C ATOM 417 O LEU A 28 4.707 -3.210 -5.060 1.00 0.06 O ATOM 418 CB LEU A 28 2.684 -5.416 -3.450 1.00 0.06 C ATOM 419 CG LEU A 28 3.708 -6.490 -3.125 1.00 0.06 C ATOM 420 CD1 LEU A 28 4.429 -6.147 -1.845 1.00 0.07 C ATOM 421 CD2 LEU A 28 3.006 -7.829 -2.992 1.00 0.06 C ATOM 0 H LEU A 28 1.235 -3.699 -2.680 1.00 0.05 H new ATOM 0 HA LEU A 28 4.038 -3.889 -2.751 1.00 0.05 H new ATOM 0 HB2 LEU A 28 1.847 -5.525 -2.760 1.00 0.06 H new ATOM 0 HB3 LEU A 28 2.298 -5.607 -4.451 1.00 0.06 H new ATOM 0 HG LEU A 28 4.442 -6.548 -3.929 1.00 0.06 H new ATOM 0 HD11 LEU A 28 5.161 -6.923 -1.621 1.00 0.07 H new ATOM 0 HD12 LEU A 28 4.938 -5.190 -1.959 1.00 0.07 H new ATOM 0 HD13 LEU A 28 3.710 -6.080 -1.029 1.00 0.07 H new ATOM 0 HD21 LEU A 28 3.738 -8.602 -2.759 1.00 0.06 H new ATOM 0 HD22 LEU A 28 2.268 -7.775 -2.192 1.00 0.06 H new ATOM 0 HD23 LEU A 28 2.507 -8.073 -3.930 1.00 0.06 H new ATOM 433 N ASP A 29 2.544 -3.342 -5.627 1.00 0.04 N ATOM 434 CA ASP A 29 2.740 -2.946 -7.016 1.00 0.05 C ATOM 435 C ASP A 29 3.349 -1.565 -7.084 1.00 0.03 C ATOM 436 O ASP A 29 4.256 -1.298 -7.868 1.00 0.04 O ATOM 437 CB ASP A 29 1.405 -2.932 -7.744 1.00 0.07 C ATOM 438 CG ASP A 29 1.556 -2.694 -9.229 1.00 0.16 C ATOM 439 OD1 ASP A 29 2.044 -3.604 -9.932 1.00 0.31 O ATOM 440 OD2 ASP A 29 1.178 -1.604 -9.701 1.00 0.29 O ATOM 0 H ASP A 29 1.568 -3.496 -5.374 1.00 0.04 H new ATOM 0 HA ASP A 29 3.411 -3.663 -7.489 1.00 0.05 H new ATOM 0 HB2 ASP A 29 0.897 -3.883 -7.582 1.00 0.07 H new ATOM 0 HB3 ASP A 29 0.771 -2.155 -7.318 1.00 0.07 H new ATOM 445 N GLN A 30 2.829 -0.683 -6.256 1.00 0.03 N ATOM 446 CA GLN A 30 3.318 0.670 -6.175 1.00 0.03 C ATOM 447 C GLN A 30 4.748 0.698 -5.710 1.00 0.03 C ATOM 448 O GLN A 30 5.583 1.379 -6.291 1.00 0.04 O ATOM 449 CB GLN A 30 2.466 1.447 -5.208 1.00 0.03 C ATOM 450 CG GLN A 30 0.992 1.433 -5.554 1.00 0.04 C ATOM 451 CD GLN A 30 0.716 1.903 -6.969 1.00 0.05 C ATOM 452 OE1 GLN A 30 0.515 3.091 -7.216 1.00 0.07 O ATOM 453 NE2 GLN A 30 0.694 0.969 -7.907 1.00 0.06 N ATOM 0 H GLN A 30 2.056 -0.887 -5.622 1.00 0.03 H new ATOM 0 HA GLN A 30 3.268 1.118 -7.168 1.00 0.03 H new ATOM 0 HB2 GLN A 30 2.600 1.036 -4.207 1.00 0.03 H new ATOM 0 HB3 GLN A 30 2.814 2.479 -5.178 1.00 0.03 H new ATOM 0 HG2 GLN A 30 0.604 0.422 -5.430 1.00 0.04 H new ATOM 0 HG3 GLN A 30 0.453 2.070 -4.853 1.00 0.04 H new ATOM 0 HE21 GLN A 30 0.866 -0.006 -7.660 1.00 0.06 H new ATOM 0 HE22 GLN A 30 0.505 1.224 -8.876 1.00 0.06 H new ATOM 462 N ALA A 31 5.015 -0.060 -4.663 1.00 0.02 N ATOM 463 CA ALA A 31 6.354 -0.169 -4.098 1.00 0.03 C ATOM 464 C ALA A 31 7.298 -0.709 -5.139 1.00 0.03 C ATOM 465 O ALA A 31 8.481 -0.371 -5.183 1.00 0.04 O ATOM 466 CB ALA A 31 6.321 -1.084 -2.888 1.00 0.03 C ATOM 0 H ALA A 31 4.313 -0.619 -4.178 1.00 0.02 H new ATOM 0 HA ALA A 31 6.702 0.816 -3.785 1.00 0.03 H new ATOM 0 HB1 ALA A 31 7.323 -1.165 -2.466 1.00 0.03 H new ATOM 0 HB2 ALA A 31 5.644 -0.673 -2.139 1.00 0.03 H new ATOM 0 HB3 ALA A 31 5.973 -2.072 -3.188 1.00 0.03 H new ATOM 472 N ALA A 32 6.739 -1.535 -5.991 1.00 0.03 N ATOM 473 CA ALA A 32 7.457 -2.119 -7.084 1.00 0.04 C ATOM 474 C ALA A 32 7.808 -1.043 -8.095 1.00 0.05 C ATOM 475 O ALA A 32 8.942 -0.961 -8.557 1.00 0.07 O ATOM 476 CB ALA A 32 6.594 -3.206 -7.700 1.00 0.05 C ATOM 0 H ALA A 32 5.761 -1.820 -5.939 1.00 0.03 H new ATOM 0 HA ALA A 32 8.390 -2.565 -6.740 1.00 0.04 H new ATOM 0 HB1 ALA A 32 7.125 -3.663 -8.535 1.00 0.05 H new ATOM 0 HB2 ALA A 32 6.376 -3.966 -6.950 1.00 0.05 H new ATOM 0 HB3 ALA A 32 5.661 -2.771 -8.058 1.00 0.05 H new ATOM 482 N SER A 33 6.841 -0.191 -8.388 1.00 0.05 N ATOM 483 CA SER A 33 7.038 0.920 -9.305 1.00 0.07 C ATOM 484 C SER A 33 8.165 1.817 -8.805 1.00 0.06 C ATOM 485 O SER A 33 8.989 2.307 -9.583 1.00 0.08 O ATOM 486 CB SER A 33 5.729 1.710 -9.421 1.00 0.10 C ATOM 487 OG SER A 33 5.935 2.990 -9.993 1.00 0.69 O ATOM 0 H SER A 33 5.900 -0.249 -7.999 1.00 0.05 H new ATOM 0 HA SER A 33 7.317 0.542 -10.289 1.00 0.07 H new ATOM 0 HB2 SER A 33 5.019 1.150 -10.030 1.00 0.10 H new ATOM 0 HB3 SER A 33 5.283 1.821 -8.433 1.00 0.10 H new ATOM 0 HG SER A 33 5.079 3.463 -10.052 1.00 0.69 H new ATOM 493 N VAL A 34 8.193 2.002 -7.494 1.00 0.04 N ATOM 494 CA VAL A 34 9.189 2.826 -6.843 1.00 0.04 C ATOM 495 C VAL A 34 10.553 2.220 -6.988 1.00 0.05 C ATOM 496 O VAL A 34 11.488 2.825 -7.518 1.00 0.07 O ATOM 497 CB VAL A 34 8.917 2.914 -5.343 1.00 0.03 C ATOM 498 CG1 VAL A 34 9.795 3.958 -4.696 1.00 0.04 C ATOM 499 CG2 VAL A 34 7.473 3.195 -5.079 1.00 0.04 C ATOM 0 H VAL A 34 7.521 1.581 -6.853 1.00 0.04 H new ATOM 0 HA VAL A 34 9.143 3.809 -7.311 1.00 0.04 H new ATOM 0 HB VAL A 34 9.160 1.948 -4.900 1.00 0.03 H new ATOM 0 HG11 VAL A 34 9.582 4.001 -3.628 1.00 0.04 H new ATOM 0 HG12 VAL A 34 10.842 3.697 -4.847 1.00 0.04 H new ATOM 0 HG13 VAL A 34 9.595 4.931 -5.145 1.00 0.04 H new ATOM 0 HG21 VAL A 34 7.304 3.253 -4.004 1.00 0.04 H new ATOM 0 HG22 VAL A 34 7.196 4.142 -5.541 1.00 0.04 H new ATOM 0 HG23 VAL A 34 6.864 2.395 -5.499 1.00 0.04 H new ATOM 509 N LEU A 35 10.638 1.011 -6.484 1.00 0.04 N ATOM 510 CA LEU A 35 11.886 0.312 -6.336 1.00 0.06 C ATOM 511 C LEU A 35 12.554 -0.026 -7.665 1.00 0.08 C ATOM 512 O LEU A 35 13.781 -0.021 -7.760 1.00 0.12 O ATOM 513 CB LEU A 35 11.612 -0.939 -5.534 1.00 0.05 C ATOM 514 CG LEU A 35 11.955 -0.878 -4.046 1.00 0.06 C ATOM 515 CD1 LEU A 35 11.929 0.546 -3.502 1.00 0.06 C ATOM 516 CD2 LEU A 35 10.956 -1.727 -3.308 1.00 0.06 C ATOM 0 H LEU A 35 9.828 0.481 -6.162 1.00 0.04 H new ATOM 0 HA LEU A 35 12.593 0.964 -5.823 1.00 0.06 H new ATOM 0 HB2 LEU A 35 10.554 -1.183 -5.632 1.00 0.05 H new ATOM 0 HB3 LEU A 35 12.171 -1.761 -5.981 1.00 0.05 H new ATOM 0 HG LEU A 35 12.971 -1.248 -3.904 1.00 0.06 H new ATOM 0 HD11 LEU A 35 12.179 0.535 -2.441 1.00 0.06 H new ATOM 0 HD12 LEU A 35 12.656 1.154 -4.040 1.00 0.06 H new ATOM 0 HD13 LEU A 35 10.933 0.968 -3.635 1.00 0.06 H new ATOM 0 HD21 LEU A 35 11.176 -1.703 -2.241 1.00 0.06 H new ATOM 0 HD22 LEU A 35 9.952 -1.340 -3.480 1.00 0.06 H new ATOM 0 HD23 LEU A 35 11.015 -2.754 -3.668 1.00 0.06 H new ATOM 528 N GLY A 36 11.768 -0.310 -8.690 1.00 0.08 N ATOM 529 CA GLY A 36 12.360 -0.679 -9.960 1.00 0.11 C ATOM 530 C GLY A 36 11.751 -1.926 -10.544 1.00 0.13 C ATOM 531 O GLY A 36 12.296 -2.528 -11.472 1.00 0.17 O ATOM 0 H GLY A 36 10.748 -0.293 -8.670 1.00 0.08 H new ATOM 0 HA2 GLY A 36 12.240 0.144 -10.665 1.00 0.11 H new ATOM 0 HA3 GLY A 36 13.431 -0.831 -9.827 1.00 0.11 H new ATOM 535 N TYR A 37 10.621 -2.313 -10.003 1.00 0.11 N ATOM 536 CA TYR A 37 10.019 -3.590 -10.317 1.00 0.14 C ATOM 537 C TYR A 37 8.846 -3.427 -11.264 1.00 0.17 C ATOM 538 O TYR A 37 8.316 -2.327 -11.433 1.00 0.24 O ATOM 539 CB TYR A 37 9.544 -4.244 -9.028 1.00 0.11 C ATOM 540 CG TYR A 37 10.566 -4.241 -7.924 1.00 0.10 C ATOM 541 CD1 TYR A 37 10.158 -4.253 -6.607 1.00 0.09 C ATOM 542 CD2 TYR A 37 11.929 -4.223 -8.190 1.00 0.12 C ATOM 543 CE1 TYR A 37 11.070 -4.254 -5.583 1.00 0.10 C ATOM 544 CE2 TYR A 37 12.854 -4.218 -7.172 1.00 0.13 C ATOM 545 CZ TYR A 37 12.421 -4.234 -5.864 1.00 0.12 C ATOM 546 OH TYR A 37 13.338 -4.228 -4.839 1.00 0.15 O ATOM 0 H TYR A 37 10.092 -1.754 -9.334 1.00 0.11 H new ATOM 0 HA TYR A 37 10.765 -4.215 -10.807 1.00 0.14 H new ATOM 0 HB2 TYR A 37 8.648 -3.729 -8.681 1.00 0.11 H new ATOM 0 HB3 TYR A 37 9.257 -5.274 -9.240 1.00 0.11 H new ATOM 0 HD1 TYR A 37 9.103 -4.262 -6.378 1.00 0.09 H new ATOM 0 HD2 TYR A 37 12.269 -4.213 -9.215 1.00 0.12 H new ATOM 0 HE1 TYR A 37 10.731 -4.270 -4.558 1.00 0.10 H new ATOM 0 HE2 TYR A 37 13.910 -4.202 -7.396 1.00 0.13 H new ATOM 0 HH TYR A 37 14.244 -4.215 -5.211 1.00 0.15 H new ATOM 556 N ALA A 38 8.433 -4.528 -11.868 1.00 0.21 N ATOM 557 CA ALA A 38 7.326 -4.505 -12.807 1.00 0.24 C ATOM 558 C ALA A 38 6.319 -5.605 -12.507 1.00 0.23 C ATOM 559 O ALA A 38 5.247 -5.658 -13.110 1.00 0.26 O ATOM 560 CB ALA A 38 7.845 -4.640 -14.225 1.00 0.33 C ATOM 0 H ALA A 38 8.848 -5.449 -11.725 1.00 0.21 H new ATOM 0 HA ALA A 38 6.814 -3.548 -12.701 1.00 0.24 H new ATOM 0 HB1 ALA A 38 7.007 -4.622 -14.922 1.00 0.33 H new ATOM 0 HB2 ALA A 38 8.519 -3.813 -14.446 1.00 0.33 H new ATOM 0 HB3 ALA A 38 8.382 -5.583 -14.328 1.00 0.33 H new ATOM 566 N SER A 39 6.654 -6.478 -11.570 1.00 0.21 N ATOM 567 CA SER A 39 5.785 -7.591 -11.225 1.00 0.23 C ATOM 568 C SER A 39 5.943 -7.953 -9.750 1.00 0.20 C ATOM 569 O SER A 39 5.735 -9.103 -9.358 1.00 0.25 O ATOM 570 CB SER A 39 6.112 -8.799 -12.107 1.00 0.32 C ATOM 571 OG SER A 39 5.862 -8.517 -13.475 1.00 1.15 O ATOM 0 H SER A 39 7.522 -6.437 -11.035 1.00 0.21 H new ATOM 0 HA SER A 39 4.750 -7.296 -11.398 1.00 0.23 H new ATOM 0 HB2 SER A 39 7.158 -9.077 -11.975 1.00 0.32 H new ATOM 0 HB3 SER A 39 5.513 -9.654 -11.794 1.00 0.32 H new ATOM 0 HG SER A 39 6.080 -9.304 -14.016 1.00 1.15 H new ATOM 577 N THR A 40 6.303 -6.949 -8.939 1.00 0.14 N ATOM 578 CA THR A 40 6.591 -7.137 -7.511 1.00 0.13 C ATOM 579 C THR A 40 7.522 -8.330 -7.289 1.00 0.16 C ATOM 580 O THR A 40 7.405 -9.065 -6.309 1.00 0.22 O ATOM 581 CB THR A 40 5.296 -7.297 -6.678 1.00 0.14 C ATOM 582 OG1 THR A 40 4.501 -8.389 -7.163 1.00 0.18 O ATOM 583 CG2 THR A 40 4.479 -6.017 -6.728 1.00 0.11 C ATOM 0 H THR A 40 6.403 -5.984 -9.254 1.00 0.14 H new ATOM 0 HA THR A 40 7.097 -6.235 -7.166 1.00 0.13 H new ATOM 0 HB THR A 40 5.585 -7.507 -5.648 1.00 0.14 H new ATOM 0 HG1 THR A 40 5.054 -8.972 -7.725 1.00 0.18 H new ATOM 0 HG21 THR A 40 3.571 -6.142 -6.139 1.00 0.11 H new ATOM 0 HG22 THR A 40 5.066 -5.194 -6.320 1.00 0.11 H new ATOM 0 HG23 THR A 40 4.213 -5.795 -7.762 1.00 0.11 H new ATOM 591 N GLU A 41 8.465 -8.475 -8.209 1.00 0.21 N ATOM 592 CA GLU A 41 9.338 -9.639 -8.284 1.00 0.26 C ATOM 593 C GLU A 41 10.164 -9.850 -7.013 1.00 0.25 C ATOM 594 O GLU A 41 10.294 -10.975 -6.540 1.00 0.40 O ATOM 595 CB GLU A 41 10.260 -9.527 -9.507 1.00 0.37 C ATOM 596 CG GLU A 41 10.988 -8.192 -9.633 1.00 0.47 C ATOM 597 CD GLU A 41 10.235 -7.175 -10.479 1.00 1.06 C ATOM 598 OE1 GLU A 41 9.025 -6.993 -10.253 1.00 1.37 O ATOM 599 OE2 GLU A 41 10.845 -6.559 -11.380 1.00 1.58 O ATOM 0 H GLU A 41 8.648 -7.780 -8.933 1.00 0.21 H new ATOM 0 HA GLU A 41 8.694 -10.513 -8.386 1.00 0.26 H new ATOM 0 HB2 GLU A 41 11.000 -10.326 -9.463 1.00 0.37 H new ATOM 0 HB3 GLU A 41 9.668 -9.690 -10.408 1.00 0.37 H new ATOM 0 HG2 GLU A 41 11.149 -7.778 -8.638 1.00 0.47 H new ATOM 0 HG3 GLU A 41 11.972 -8.362 -10.071 1.00 0.47 H new ATOM 606 N SER A 42 10.706 -8.782 -6.448 1.00 0.27 N ATOM 607 CA SER A 42 11.600 -8.923 -5.305 1.00 0.32 C ATOM 608 C SER A 42 11.098 -8.149 -4.091 1.00 0.28 C ATOM 609 O SER A 42 11.875 -7.543 -3.356 1.00 0.41 O ATOM 610 CB SER A 42 13.007 -8.471 -5.691 1.00 0.45 C ATOM 611 OG SER A 42 13.472 -9.191 -6.821 1.00 1.23 O ATOM 0 H SER A 42 10.547 -7.822 -6.755 1.00 0.27 H new ATOM 0 HA SER A 42 11.625 -9.976 -5.024 1.00 0.32 H new ATOM 0 HB2 SER A 42 13.004 -7.403 -5.910 1.00 0.45 H new ATOM 0 HB3 SER A 42 13.686 -8.623 -4.852 1.00 0.45 H new ATOM 0 HG SER A 42 14.374 -8.887 -7.054 1.00 1.23 H new ATOM 617 N LEU A 43 9.793 -8.160 -3.897 1.00 0.16 N ATOM 618 CA LEU A 43 9.193 -7.547 -2.728 1.00 0.12 C ATOM 619 C LEU A 43 8.798 -8.583 -1.694 1.00 0.13 C ATOM 620 O LEU A 43 8.980 -9.782 -1.896 1.00 0.19 O ATOM 621 CB LEU A 43 7.971 -6.750 -3.148 1.00 0.09 C ATOM 622 CG LEU A 43 8.296 -5.485 -3.921 1.00 0.08 C ATOM 623 CD1 LEU A 43 7.053 -4.909 -4.542 1.00 0.08 C ATOM 624 CD2 LEU A 43 8.938 -4.474 -3.002 1.00 0.10 C ATOM 0 H LEU A 43 9.125 -8.589 -4.538 1.00 0.16 H new ATOM 0 HA LEU A 43 9.932 -6.888 -2.273 1.00 0.12 H new ATOM 0 HB2 LEU A 43 7.330 -7.383 -3.761 1.00 0.09 H new ATOM 0 HB3 LEU A 43 7.400 -6.484 -2.259 1.00 0.09 H new ATOM 0 HG LEU A 43 8.994 -5.734 -4.721 1.00 0.08 H new ATOM 0 HD11 LEU A 43 7.307 -4.003 -5.092 1.00 0.08 H new ATOM 0 HD12 LEU A 43 6.617 -5.637 -5.225 1.00 0.08 H new ATOM 0 HD13 LEU A 43 6.333 -4.669 -3.760 1.00 0.08 H new ATOM 0 HD21 LEU A 43 9.169 -3.568 -3.562 1.00 0.10 H new ATOM 0 HD22 LEU A 43 8.252 -4.233 -2.190 1.00 0.10 H new ATOM 0 HD23 LEU A 43 9.857 -4.890 -2.589 1.00 0.10 H new ATOM 636 N ASP A 44 8.280 -8.102 -0.579 1.00 0.10 N ATOM 637 CA ASP A 44 7.734 -8.960 0.453 1.00 0.12 C ATOM 638 C ASP A 44 6.616 -8.220 1.150 1.00 0.12 C ATOM 639 O ASP A 44 6.673 -7.001 1.300 1.00 0.19 O ATOM 640 CB ASP A 44 8.792 -9.335 1.490 1.00 0.14 C ATOM 641 CG ASP A 44 8.495 -10.656 2.176 1.00 0.19 C ATOM 642 OD1 ASP A 44 9.432 -11.456 2.378 1.00 0.35 O ATOM 643 OD2 ASP A 44 7.318 -10.901 2.511 1.00 0.29 O ATOM 0 H ASP A 44 8.227 -7.106 -0.365 1.00 0.10 H new ATOM 0 HA ASP A 44 7.373 -9.876 -0.015 1.00 0.12 H new ATOM 0 HB2 ASP A 44 9.766 -9.393 1.005 1.00 0.14 H new ATOM 0 HB3 ASP A 44 8.856 -8.547 2.240 1.00 0.14 H new ATOM 648 N THR A 45 5.601 -8.943 1.560 1.00 0.09 N ATOM 649 CA THR A 45 4.522 -8.356 2.323 1.00 0.08 C ATOM 650 C THR A 45 4.721 -8.635 3.802 1.00 0.08 C ATOM 651 O THR A 45 4.044 -8.068 4.652 1.00 0.11 O ATOM 652 CB THR A 45 3.160 -8.898 1.869 1.00 0.09 C ATOM 653 OG1 THR A 45 3.218 -10.326 1.749 1.00 0.15 O ATOM 654 CG2 THR A 45 2.753 -8.288 0.545 1.00 0.09 C ATOM 0 H THR A 45 5.498 -9.941 1.378 1.00 0.09 H new ATOM 0 HA THR A 45 4.534 -7.280 2.151 1.00 0.08 H new ATOM 0 HB THR A 45 2.415 -8.627 2.618 1.00 0.09 H new ATOM 0 HG1 THR A 45 3.573 -10.710 2.578 1.00 0.15 H new ATOM 0 HG21 THR A 45 1.785 -8.687 0.243 1.00 0.09 H new ATOM 0 HG22 THR A 45 2.683 -7.205 0.649 1.00 0.09 H new ATOM 0 HG23 THR A 45 3.498 -8.532 -0.212 1.00 0.09 H new ATOM 662 N HIS A 46 5.671 -9.511 4.098 1.00 0.07 N ATOM 663 CA HIS A 46 5.963 -9.892 5.470 1.00 0.08 C ATOM 664 C HIS A 46 7.221 -9.183 5.951 1.00 0.08 C ATOM 665 O HIS A 46 7.649 -9.358 7.093 1.00 0.12 O ATOM 666 CB HIS A 46 6.159 -11.409 5.582 1.00 0.12 C ATOM 667 CG HIS A 46 4.972 -12.218 5.164 1.00 0.18 C ATOM 668 ND1 HIS A 46 4.335 -12.293 3.977 1.00 0.27 N flip ATOM 669 CD2 HIS A 46 4.322 -13.099 6.000 1.00 0.25 C flip ATOM 670 CE1 HIS A 46 3.322 -13.207 4.113 1.00 0.34 C flip ATOM 671 NE2 HIS A 46 3.336 -13.679 5.343 1.00 0.33 N flip ATOM 0 H HIS A 46 6.255 -9.973 3.401 1.00 0.07 H new ATOM 0 HA HIS A 46 5.118 -9.599 6.093 1.00 0.08 H new ATOM 0 HB2 HIS A 46 7.014 -11.699 4.971 1.00 0.12 H new ATOM 0 HB3 HIS A 46 6.406 -11.656 6.614 1.00 0.12 H new ATOM 0 HD2 HIS A 46 4.579 -13.286 7.032 1.00 0.25 H new ATOM 0 HE1 HIS A 46 2.626 -13.493 3.338 1.00 0.34 H new ATOM 0 HE2 HIS A 46 2.694 -14.375 5.723 1.00 0.33 H new ATOM 680 N GLU A 47 7.817 -8.384 5.076 1.00 0.08 N ATOM 681 CA GLU A 47 9.023 -7.654 5.411 1.00 0.08 C ATOM 682 C GLU A 47 8.777 -6.167 5.211 1.00 0.07 C ATOM 683 O GLU A 47 7.969 -5.769 4.367 1.00 0.07 O ATOM 684 CB GLU A 47 10.204 -8.160 4.576 1.00 0.10 C ATOM 685 CG GLU A 47 10.664 -7.231 3.465 1.00 0.12 C ATOM 686 CD GLU A 47 11.710 -7.887 2.588 1.00 0.33 C ATOM 687 OE1 GLU A 47 11.643 -7.716 1.350 1.00 0.55 O ATOM 688 OE2 GLU A 47 12.611 -8.563 3.127 1.00 0.57 O ATOM 0 H GLU A 47 7.480 -8.227 4.126 1.00 0.08 H new ATOM 0 HA GLU A 47 9.280 -7.820 6.457 1.00 0.08 H new ATOM 0 HB2 GLU A 47 11.046 -8.345 5.243 1.00 0.10 H new ATOM 0 HB3 GLU A 47 9.931 -9.118 4.135 1.00 0.10 H new ATOM 0 HG2 GLU A 47 9.808 -6.939 2.856 1.00 0.12 H new ATOM 0 HG3 GLU A 47 11.072 -6.318 3.899 1.00 0.12 H new ATOM 695 N SER A 48 9.455 -5.359 6.001 1.00 0.07 N ATOM 696 CA SER A 48 9.151 -3.945 6.082 1.00 0.07 C ATOM 697 C SER A 48 9.835 -3.174 4.962 1.00 0.06 C ATOM 698 O SER A 48 10.928 -3.530 4.532 1.00 0.09 O ATOM 699 CB SER A 48 9.600 -3.406 7.438 1.00 0.11 C ATOM 700 OG SER A 48 9.378 -4.359 8.466 1.00 0.54 O ATOM 0 H SER A 48 10.224 -5.660 6.599 1.00 0.07 H new ATOM 0 HA SER A 48 8.074 -3.813 5.973 1.00 0.07 H new ATOM 0 HB2 SER A 48 10.659 -3.149 7.398 1.00 0.11 H new ATOM 0 HB3 SER A 48 9.058 -2.488 7.666 1.00 0.11 H new ATOM 0 HG SER A 48 9.675 -3.990 9.324 1.00 0.54 H new ATOM 706 N PHE A 49 9.167 -2.110 4.509 1.00 0.05 N ATOM 707 CA PHE A 49 9.658 -1.246 3.424 1.00 0.05 C ATOM 708 C PHE A 49 11.063 -0.752 3.693 1.00 0.06 C ATOM 709 O PHE A 49 11.796 -0.409 2.769 1.00 0.06 O ATOM 710 CB PHE A 49 8.739 -0.049 3.229 1.00 0.05 C ATOM 711 CG PHE A 49 7.346 -0.416 2.840 1.00 0.03 C ATOM 712 CD1 PHE A 49 6.995 -0.485 1.509 1.00 0.04 C ATOM 713 CD2 PHE A 49 6.394 -0.711 3.798 1.00 0.04 C ATOM 714 CE1 PHE A 49 5.725 -0.844 1.137 1.00 0.05 C ATOM 715 CE2 PHE A 49 5.115 -1.068 3.430 1.00 0.05 C ATOM 716 CZ PHE A 49 4.749 -1.058 2.142 1.00 0.04 C ATOM 0 H PHE A 49 8.264 -1.819 4.885 1.00 0.05 H new ATOM 0 HA PHE A 49 9.669 -1.852 2.518 1.00 0.05 H new ATOM 0 HB2 PHE A 49 8.708 0.528 4.153 1.00 0.05 H new ATOM 0 HB3 PHE A 49 9.161 0.600 2.462 1.00 0.05 H new ATOM 0 HD1 PHE A 49 7.728 -0.254 0.751 1.00 0.04 H new ATOM 0 HD2 PHE A 49 6.655 -0.661 4.845 1.00 0.04 H new ATOM 0 HE1 PHE A 49 5.472 -0.962 0.094 1.00 0.05 H new ATOM 0 HE2 PHE A 49 4.402 -1.358 4.187 1.00 0.05 H new ATOM 0 HZ PHE A 49 3.715 -1.212 1.870 1.00 0.04 H new ATOM 726 N LYS A 50 11.397 -0.668 4.965 1.00 0.07 N ATOM 727 CA LYS A 50 12.754 -0.439 5.399 1.00 0.09 C ATOM 728 C LYS A 50 13.714 -1.327 4.629 1.00 0.09 C ATOM 729 O LYS A 50 14.661 -0.853 4.007 1.00 0.13 O ATOM 730 CB LYS A 50 12.831 -0.757 6.883 1.00 0.14 C ATOM 731 CG LYS A 50 14.143 -0.379 7.539 1.00 1.25 C ATOM 732 CD LYS A 50 14.452 1.105 7.410 1.00 2.09 C ATOM 733 CE LYS A 50 13.394 1.966 8.080 1.00 2.22 C ATOM 734 NZ LYS A 50 13.769 3.404 8.076 1.00 2.98 N ATOM 0 H LYS A 50 10.727 -0.758 5.729 1.00 0.07 H new ATOM 0 HA LYS A 50 13.034 0.598 5.216 1.00 0.09 H new ATOM 0 HB2 LYS A 50 12.021 -0.239 7.395 1.00 0.14 H new ATOM 0 HB3 LYS A 50 12.664 -1.825 7.022 1.00 0.14 H new ATOM 0 HG2 LYS A 50 14.109 -0.649 8.594 1.00 1.25 H new ATOM 0 HG3 LYS A 50 14.951 -0.956 7.088 1.00 1.25 H new ATOM 0 HD2 LYS A 50 15.425 1.313 7.856 1.00 2.09 H new ATOM 0 HD3 LYS A 50 14.521 1.371 6.355 1.00 2.09 H new ATOM 0 HE2 LYS A 50 12.442 1.837 7.566 1.00 2.22 H new ATOM 0 HE3 LYS A 50 13.250 1.631 9.107 1.00 2.22 H new ATOM 0 HZ1 LYS A 50 13.023 3.959 8.542 1.00 2.98 H new ATOM 0 HZ2 LYS A 50 14.665 3.531 8.588 1.00 2.98 H new ATOM 0 HZ3 LYS A 50 13.882 3.731 7.095 1.00 2.98 H new ATOM 748 N ASP A 51 13.428 -2.613 4.661 1.00 0.10 N ATOM 749 CA ASP A 51 14.245 -3.608 3.971 1.00 0.12 C ATOM 750 C ASP A 51 14.097 -3.480 2.457 1.00 0.12 C ATOM 751 O ASP A 51 15.033 -3.750 1.703 1.00 0.20 O ATOM 752 CB ASP A 51 13.860 -5.017 4.410 1.00 0.18 C ATOM 753 CG ASP A 51 14.881 -6.050 3.978 1.00 0.26 C ATOM 754 OD1 ASP A 51 15.606 -6.584 4.838 1.00 0.45 O ATOM 755 OD2 ASP A 51 14.963 -6.334 2.762 1.00 0.58 O ATOM 0 H ASP A 51 12.629 -3.003 5.161 1.00 0.10 H new ATOM 0 HA ASP A 51 15.286 -3.426 4.236 1.00 0.12 H new ATOM 0 HB2 ASP A 51 13.757 -5.042 5.495 1.00 0.18 H new ATOM 0 HB3 ASP A 51 12.887 -5.273 3.991 1.00 0.18 H new ATOM 760 N LEU A 52 12.923 -3.034 2.025 1.00 0.08 N ATOM 761 CA LEU A 52 12.624 -2.859 0.606 1.00 0.07 C ATOM 762 C LEU A 52 13.447 -1.714 0.045 1.00 0.08 C ATOM 763 O LEU A 52 13.607 -1.573 -1.168 1.00 0.11 O ATOM 764 CB LEU A 52 11.133 -2.580 0.406 1.00 0.06 C ATOM 765 CG LEU A 52 10.199 -3.798 0.444 1.00 0.07 C ATOM 766 CD1 LEU A 52 10.316 -4.536 1.750 1.00 0.09 C ATOM 767 CD2 LEU A 52 8.758 -3.385 0.249 1.00 0.08 C ATOM 0 H LEU A 52 12.153 -2.784 2.645 1.00 0.08 H new ATOM 0 HA LEU A 52 12.880 -3.777 0.077 1.00 0.07 H new ATOM 0 HB2 LEU A 52 10.811 -1.878 1.175 1.00 0.06 H new ATOM 0 HB3 LEU A 52 11.005 -2.081 -0.555 1.00 0.06 H new ATOM 0 HG LEU A 52 10.504 -4.455 -0.371 1.00 0.07 H new ATOM 0 HD11 LEU A 52 9.642 -5.393 1.745 1.00 0.09 H new ATOM 0 HD12 LEU A 52 11.341 -4.881 1.882 1.00 0.09 H new ATOM 0 HD13 LEU A 52 10.049 -3.869 2.570 1.00 0.09 H new ATOM 0 HD21 LEU A 52 8.119 -4.268 0.280 1.00 0.08 H new ATOM 0 HD22 LEU A 52 8.466 -2.697 1.043 1.00 0.08 H new ATOM 0 HD23 LEU A 52 8.648 -2.892 -0.717 1.00 0.08 H new ATOM 779 N GLY A 53 13.964 -0.900 0.943 1.00 0.06 N ATOM 780 CA GLY A 53 14.850 0.161 0.556 1.00 0.06 C ATOM 781 C GLY A 53 14.202 1.521 0.608 1.00 0.07 C ATOM 782 O GLY A 53 14.743 2.488 0.071 1.00 0.12 O ATOM 0 H GLY A 53 13.781 -0.959 1.945 1.00 0.06 H new ATOM 0 HA2 GLY A 53 15.722 0.155 1.210 1.00 0.06 H new ATOM 0 HA3 GLY A 53 15.210 -0.025 -0.456 1.00 0.06 H new ATOM 786 N PHE A 54 13.036 1.618 1.232 1.00 0.05 N ATOM 787 CA PHE A 54 12.357 2.894 1.321 1.00 0.05 C ATOM 788 C PHE A 54 12.987 3.804 2.368 1.00 0.07 C ATOM 789 O PHE A 54 13.615 3.345 3.319 1.00 0.12 O ATOM 790 CB PHE A 54 10.867 2.694 1.581 1.00 0.04 C ATOM 791 CG PHE A 54 10.177 2.084 0.404 1.00 0.04 C ATOM 792 CD1 PHE A 54 9.580 2.875 -0.556 1.00 0.04 C ATOM 793 CD2 PHE A 54 10.105 0.715 0.280 1.00 0.05 C ATOM 794 CE1 PHE A 54 8.917 2.309 -1.621 1.00 0.06 C ATOM 795 CE2 PHE A 54 9.452 0.137 -0.782 1.00 0.06 C ATOM 796 CZ PHE A 54 8.946 0.974 -1.815 1.00 0.04 C ATOM 0 H PHE A 54 12.550 0.839 1.676 1.00 0.05 H new ATOM 0 HA PHE A 54 12.471 3.395 0.360 1.00 0.05 H new ATOM 0 HB2 PHE A 54 10.733 2.054 2.453 1.00 0.04 H new ATOM 0 HB3 PHE A 54 10.407 3.654 1.816 1.00 0.04 H new ATOM 0 HD1 PHE A 54 9.634 3.950 -0.471 1.00 0.04 H new ATOM 0 HD2 PHE A 54 10.568 0.087 1.027 1.00 0.05 H new ATOM 0 HE1 PHE A 54 8.369 2.938 -2.307 1.00 0.06 H new ATOM 0 HE2 PHE A 54 9.325 -0.934 -0.832 1.00 0.06 H new ATOM 0 HZ PHE A 54 8.590 0.547 -2.741 1.00 0.04 H new ATOM 806 N ASP A 55 12.793 5.102 2.175 1.00 0.08 N ATOM 807 CA ASP A 55 13.428 6.124 2.997 1.00 0.12 C ATOM 808 C ASP A 55 12.651 7.426 2.827 1.00 0.09 C ATOM 809 O ASP A 55 11.530 7.400 2.321 1.00 0.08 O ATOM 810 CB ASP A 55 14.886 6.311 2.560 1.00 0.22 C ATOM 811 CG ASP A 55 15.734 7.011 3.603 1.00 0.76 C ATOM 812 OD1 ASP A 55 16.218 6.337 4.535 1.00 1.08 O ATOM 813 OD2 ASP A 55 15.925 8.240 3.490 1.00 1.05 O ATOM 0 H ASP A 55 12.190 5.477 1.443 1.00 0.08 H new ATOM 0 HA ASP A 55 13.422 5.825 4.045 1.00 0.12 H new ATOM 0 HB2 ASP A 55 15.321 5.336 2.341 1.00 0.22 H new ATOM 0 HB3 ASP A 55 14.911 6.886 1.634 1.00 0.22 H new ATOM 818 N SER A 56 13.241 8.563 3.183 1.00 0.12 N ATOM 819 CA SER A 56 12.568 9.852 3.034 1.00 0.13 C ATOM 820 C SER A 56 12.630 10.330 1.575 1.00 0.12 C ATOM 821 O SER A 56 12.751 11.520 1.285 1.00 0.14 O ATOM 822 CB SER A 56 13.190 10.883 3.973 1.00 0.18 C ATOM 823 OG SER A 56 13.165 10.418 5.314 1.00 1.18 O ATOM 0 H SER A 56 14.181 8.620 3.576 1.00 0.12 H new ATOM 0 HA SER A 56 11.519 9.731 3.303 1.00 0.13 H new ATOM 0 HB2 SER A 56 14.218 11.084 3.671 1.00 0.18 H new ATOM 0 HB3 SER A 56 12.646 11.825 3.899 1.00 0.18 H new ATOM 0 HG SER A 56 13.569 11.091 5.901 1.00 1.18 H new ATOM 829 N LEU A 57 12.499 9.369 0.673 1.00 0.11 N ATOM 830 CA LEU A 57 12.556 9.586 -0.757 1.00 0.11 C ATOM 831 C LEU A 57 11.554 8.679 -1.452 1.00 0.08 C ATOM 832 O LEU A 57 10.536 9.127 -1.979 1.00 0.08 O ATOM 833 CB LEU A 57 13.949 9.244 -1.253 1.00 0.14 C ATOM 834 CG LEU A 57 15.082 9.963 -0.539 1.00 0.19 C ATOM 835 CD1 LEU A 57 16.416 9.333 -0.891 1.00 0.24 C ATOM 836 CD2 LEU A 57 15.074 11.440 -0.891 1.00 0.21 C ATOM 0 H LEU A 57 12.346 8.393 0.926 1.00 0.11 H new ATOM 0 HA LEU A 57 12.321 10.628 -0.975 1.00 0.11 H new ATOM 0 HB2 LEU A 57 14.100 8.169 -1.152 1.00 0.14 H new ATOM 0 HB3 LEU A 57 14.006 9.475 -2.317 1.00 0.14 H new ATOM 0 HG LEU A 57 14.934 9.866 0.536 1.00 0.19 H new ATOM 0 HD11 LEU A 57 17.216 9.860 -0.371 1.00 0.24 H new ATOM 0 HD12 LEU A 57 16.415 8.286 -0.588 1.00 0.24 H new ATOM 0 HD13 LEU A 57 16.577 9.399 -1.967 1.00 0.24 H new ATOM 0 HD21 LEU A 57 15.891 11.942 -0.372 1.00 0.21 H new ATOM 0 HD22 LEU A 57 15.200 11.558 -1.967 1.00 0.21 H new ATOM 0 HD23 LEU A 57 14.125 11.881 -0.586 1.00 0.21 H new ATOM 848 N THR A 58 11.849 7.388 -1.414 1.00 0.06 N ATOM 849 CA THR A 58 11.047 6.386 -2.085 1.00 0.05 C ATOM 850 C THR A 58 9.704 6.189 -1.406 1.00 0.04 C ATOM 851 O THR A 58 8.684 6.007 -2.070 1.00 0.04 O ATOM 852 CB THR A 58 11.802 5.054 -2.125 1.00 0.05 C ATOM 853 OG1 THR A 58 12.498 4.869 -0.886 1.00 0.07 O ATOM 854 CG2 THR A 58 12.791 5.024 -3.273 1.00 0.07 C ATOM 0 H THR A 58 12.654 7.009 -0.915 1.00 0.06 H new ATOM 0 HA THR A 58 10.861 6.739 -3.099 1.00 0.05 H new ATOM 0 HB THR A 58 11.082 4.249 -2.274 1.00 0.05 H new ATOM 0 HG1 THR A 58 13.347 4.409 -1.053 1.00 0.07 H new ATOM 0 HG21 THR A 58 13.313 4.067 -3.278 1.00 0.07 H new ATOM 0 HG22 THR A 58 12.258 5.152 -4.215 1.00 0.07 H new ATOM 0 HG23 THR A 58 13.513 5.831 -3.152 1.00 0.07 H new ATOM 862 N ALA A 59 9.704 6.217 -0.081 1.00 0.04 N ATOM 863 CA ALA A 59 8.473 6.125 0.677 1.00 0.04 C ATOM 864 C ALA A 59 7.530 7.235 0.273 1.00 0.04 C ATOM 865 O ALA A 59 6.323 7.066 0.265 1.00 0.05 O ATOM 866 CB ALA A 59 8.756 6.214 2.169 1.00 0.04 C ATOM 0 H ALA A 59 10.546 6.303 0.488 1.00 0.04 H new ATOM 0 HA ALA A 59 8.010 5.162 0.463 1.00 0.04 H new ATOM 0 HB1 ALA A 59 7.819 6.143 2.722 1.00 0.04 H new ATOM 0 HB2 ALA A 59 9.414 5.397 2.464 1.00 0.04 H new ATOM 0 HB3 ALA A 59 9.238 7.166 2.392 1.00 0.04 H new ATOM 872 N LEU A 60 8.112 8.372 -0.065 1.00 0.05 N ATOM 873 CA LEU A 60 7.357 9.549 -0.442 1.00 0.07 C ATOM 874 C LEU A 60 6.628 9.329 -1.753 1.00 0.06 C ATOM 875 O LEU A 60 5.437 9.622 -1.853 1.00 0.07 O ATOM 876 CB LEU A 60 8.287 10.762 -0.544 1.00 0.09 C ATOM 877 CG LEU A 60 8.811 11.314 0.794 1.00 0.13 C ATOM 878 CD1 LEU A 60 7.685 11.898 1.609 1.00 0.46 C ATOM 879 CD2 LEU A 60 9.498 10.240 1.612 1.00 0.36 C ATOM 0 H LEU A 60 9.123 8.503 -0.085 1.00 0.05 H new ATOM 0 HA LEU A 60 6.612 9.740 0.330 1.00 0.07 H new ATOM 0 HB2 LEU A 60 9.142 10.491 -1.164 1.00 0.09 H new ATOM 0 HB3 LEU A 60 7.757 11.561 -1.063 1.00 0.09 H new ATOM 0 HG LEU A 60 9.535 12.092 0.552 1.00 0.13 H new ATOM 0 HD11 LEU A 60 8.078 12.282 2.550 1.00 0.46 H new ATOM 0 HD12 LEU A 60 7.217 12.710 1.053 1.00 0.46 H new ATOM 0 HD13 LEU A 60 6.945 11.124 1.814 1.00 0.46 H new ATOM 0 HD21 LEU A 60 9.854 10.668 2.549 1.00 0.36 H new ATOM 0 HD22 LEU A 60 8.792 9.437 1.825 1.00 0.36 H new ATOM 0 HD23 LEU A 60 10.343 9.840 1.051 1.00 0.36 H new ATOM 891 N GLU A 61 7.328 8.796 -2.748 1.00 0.05 N ATOM 892 CA GLU A 61 6.695 8.515 -4.029 1.00 0.05 C ATOM 893 C GLU A 61 5.796 7.292 -3.932 1.00 0.05 C ATOM 894 O GLU A 61 4.805 7.196 -4.640 1.00 0.06 O ATOM 895 CB GLU A 61 7.724 8.341 -5.148 1.00 0.07 C ATOM 896 CG GLU A 61 8.952 7.556 -4.739 1.00 0.11 C ATOM 897 CD GLU A 61 9.962 7.437 -5.860 1.00 0.25 C ATOM 898 OE1 GLU A 61 9.877 6.473 -6.641 1.00 0.37 O ATOM 899 OE2 GLU A 61 10.844 8.316 -5.971 1.00 0.44 O ATOM 0 H GLU A 61 8.317 8.554 -2.694 1.00 0.05 H new ATOM 0 HA GLU A 61 6.080 9.379 -4.282 1.00 0.05 H new ATOM 0 HB2 GLU A 61 7.248 7.839 -5.990 1.00 0.07 H new ATOM 0 HB3 GLU A 61 8.035 9.325 -5.498 1.00 0.07 H new ATOM 0 HG2 GLU A 61 9.420 8.040 -3.882 1.00 0.11 H new ATOM 0 HG3 GLU A 61 8.652 6.559 -4.417 1.00 0.11 H new ATOM 906 N LEU A 62 6.136 6.360 -3.054 1.00 0.04 N ATOM 907 CA LEU A 62 5.268 5.217 -2.793 1.00 0.03 C ATOM 908 C LEU A 62 3.988 5.667 -2.127 1.00 0.04 C ATOM 909 O LEU A 62 2.895 5.270 -2.517 1.00 0.05 O ATOM 910 CB LEU A 62 5.934 4.214 -1.880 1.00 0.03 C ATOM 911 CG LEU A 62 5.016 3.077 -1.458 1.00 0.03 C ATOM 912 CD1 LEU A 62 4.504 2.338 -2.671 1.00 0.03 C ATOM 913 CD2 LEU A 62 5.741 2.147 -0.526 1.00 0.04 C ATOM 0 H LEU A 62 7.000 6.370 -2.513 1.00 0.04 H new ATOM 0 HA LEU A 62 5.058 4.753 -3.756 1.00 0.03 H new ATOM 0 HB2 LEU A 62 6.806 3.798 -2.384 1.00 0.03 H new ATOM 0 HB3 LEU A 62 6.295 4.729 -0.990 1.00 0.03 H new ATOM 0 HG LEU A 62 4.158 3.491 -0.929 1.00 0.03 H new ATOM 0 HD11 LEU A 62 3.848 1.527 -2.353 1.00 0.03 H new ATOM 0 HD12 LEU A 62 3.948 3.026 -3.308 1.00 0.03 H new ATOM 0 HD13 LEU A 62 5.346 1.927 -3.229 1.00 0.03 H new ATOM 0 HD21 LEU A 62 5.075 1.337 -0.230 1.00 0.04 H new ATOM 0 HD22 LEU A 62 6.614 1.733 -1.031 1.00 0.04 H new ATOM 0 HD23 LEU A 62 6.061 2.696 0.360 1.00 0.04 H new ATOM 925 N ARG A 63 4.148 6.480 -1.103 1.00 0.05 N ATOM 926 CA ARG A 63 3.035 7.081 -0.415 1.00 0.06 C ATOM 927 C ARG A 63 2.180 7.777 -1.449 1.00 0.06 C ATOM 928 O ARG A 63 0.968 7.592 -1.512 1.00 0.08 O ATOM 929 CB ARG A 63 3.571 8.087 0.597 1.00 0.10 C ATOM 930 CG ARG A 63 2.554 9.115 1.048 1.00 0.15 C ATOM 931 CD ARG A 63 3.238 10.385 1.525 1.00 0.43 C ATOM 932 NE ARG A 63 4.020 11.031 0.464 1.00 0.21 N ATOM 933 CZ ARG A 63 4.168 12.352 0.352 1.00 0.52 C ATOM 934 NH1 ARG A 63 3.643 13.163 1.261 1.00 0.74 N ATOM 935 NH2 ARG A 63 4.848 12.864 -0.666 1.00 0.76 N ATOM 0 H ARG A 63 5.060 6.741 -0.727 1.00 0.05 H new ATOM 0 HA ARG A 63 2.442 6.335 0.114 1.00 0.06 H new ATOM 0 HB2 ARG A 63 3.937 7.547 1.470 1.00 0.10 H new ATOM 0 HB3 ARG A 63 4.425 8.605 0.161 1.00 0.10 H new ATOM 0 HG2 ARG A 63 1.878 9.349 0.225 1.00 0.15 H new ATOM 0 HG3 ARG A 63 1.946 8.701 1.852 1.00 0.15 H new ATOM 0 HD2 ARG A 63 2.486 11.082 1.895 1.00 0.43 H new ATOM 0 HD3 ARG A 63 3.893 10.149 2.363 1.00 0.43 H new ATOM 0 HE ARG A 63 4.476 10.436 -0.227 1.00 0.21 H new ATOM 0 HH11 ARG A 63 3.124 12.777 2.050 1.00 0.74 H new ATOM 0 HH12 ARG A 63 3.759 14.172 1.171 1.00 0.74 H new ATOM 0 HH21 ARG A 63 5.260 12.247 -1.366 1.00 0.76 H new ATOM 0 HH22 ARG A 63 4.959 13.875 -0.748 1.00 0.76 H new ATOM 949 N ASP A 64 2.870 8.529 -2.296 1.00 0.06 N ATOM 950 CA ASP A 64 2.263 9.235 -3.403 1.00 0.07 C ATOM 951 C ASP A 64 1.493 8.262 -4.293 1.00 0.06 C ATOM 952 O ASP A 64 0.375 8.545 -4.725 1.00 0.07 O ATOM 953 CB ASP A 64 3.356 9.930 -4.207 1.00 0.09 C ATOM 954 CG ASP A 64 2.842 11.069 -5.057 1.00 0.19 C ATOM 955 OD1 ASP A 64 2.299 10.795 -6.150 1.00 0.32 O ATOM 956 OD2 ASP A 64 2.954 12.237 -4.631 1.00 0.39 O ATOM 0 H ASP A 64 3.879 8.664 -2.228 1.00 0.06 H new ATOM 0 HA ASP A 64 1.562 9.977 -3.021 1.00 0.07 H new ATOM 0 HB2 ASP A 64 4.114 10.310 -3.523 1.00 0.09 H new ATOM 0 HB3 ASP A 64 3.845 9.198 -4.850 1.00 0.09 H new ATOM 961 N HIS A 65 2.101 7.100 -4.533 1.00 0.05 N ATOM 962 CA HIS A 65 1.490 6.052 -5.330 1.00 0.05 C ATOM 963 C HIS A 65 0.213 5.544 -4.693 1.00 0.05 C ATOM 964 O HIS A 65 -0.789 5.406 -5.370 1.00 0.06 O ATOM 965 CB HIS A 65 2.446 4.884 -5.507 1.00 0.04 C ATOM 966 CG HIS A 65 3.631 5.160 -6.367 1.00 0.04 C ATOM 967 ND1 HIS A 65 4.840 4.586 -6.353 1.00 0.06 N flip ATOM 968 CD2 HIS A 65 3.677 6.117 -7.358 1.00 0.05 C flip ATOM 969 CE1 HIS A 65 5.600 5.184 -7.316 1.00 0.06 C flip ATOM 970 NE2 HIS A 65 4.880 6.106 -7.909 1.00 0.05 N flip ATOM 0 H HIS A 65 3.028 6.865 -4.179 1.00 0.05 H new ATOM 0 HA HIS A 65 1.254 6.487 -6.301 1.00 0.05 H new ATOM 0 HB2 HIS A 65 2.796 4.569 -4.524 1.00 0.04 H new ATOM 0 HB3 HIS A 65 1.895 4.045 -5.933 1.00 0.04 H new ATOM 0 HD2 HIS A 65 2.864 6.770 -7.639 1.00 0.05 H new ATOM 0 HE1 HIS A 65 6.625 4.939 -7.551 1.00 0.06 H new ATOM 0 HE2 HIS A 65 5.194 6.712 -8.667 1.00 0.05 H new ATOM 979 N LEU A 66 0.242 5.277 -3.388 1.00 0.04 N ATOM 980 CA LEU A 66 -0.902 4.676 -2.708 1.00 0.04 C ATOM 981 C LEU A 66 -2.106 5.600 -2.734 1.00 0.05 C ATOM 982 O LEU A 66 -3.232 5.161 -2.908 1.00 0.06 O ATOM 983 CB LEU A 66 -0.549 4.359 -1.263 1.00 0.05 C ATOM 984 CG LEU A 66 0.184 3.033 -1.012 1.00 0.18 C ATOM 985 CD1 LEU A 66 1.141 2.696 -2.134 1.00 0.44 C ATOM 986 CD2 LEU A 66 0.945 3.121 0.289 1.00 0.38 C ATOM 0 H LEU A 66 1.042 5.467 -2.784 1.00 0.04 H new ATOM 0 HA LEU A 66 -1.154 3.757 -3.237 1.00 0.04 H new ATOM 0 HB2 LEU A 66 0.070 5.169 -0.877 1.00 0.05 H new ATOM 0 HB3 LEU A 66 -1.470 4.356 -0.680 1.00 0.05 H new ATOM 0 HG LEU A 66 -0.563 2.241 -0.963 1.00 0.18 H new ATOM 0 HD11 LEU A 66 1.638 1.751 -1.916 1.00 0.44 H new ATOM 0 HD12 LEU A 66 0.588 2.608 -3.069 1.00 0.44 H new ATOM 0 HD13 LEU A 66 1.887 3.486 -2.226 1.00 0.44 H new ATOM 0 HD21 LEU A 66 1.466 2.181 0.470 1.00 0.38 H new ATOM 0 HD22 LEU A 66 1.670 3.933 0.232 1.00 0.38 H new ATOM 0 HD23 LEU A 66 0.249 3.313 1.106 1.00 0.38 H new ATOM 998 N GLN A 67 -1.858 6.879 -2.550 1.00 0.05 N ATOM 999 CA GLN A 67 -2.928 7.875 -2.542 1.00 0.07 C ATOM 1000 C GLN A 67 -3.466 8.066 -3.939 1.00 0.07 C ATOM 1001 O GLN A 67 -4.635 8.375 -4.133 1.00 0.10 O ATOM 1002 CB GLN A 67 -2.407 9.200 -2.029 1.00 0.07 C ATOM 1003 CG GLN A 67 -1.460 9.025 -0.879 1.00 0.08 C ATOM 1004 CD GLN A 67 -0.508 10.187 -0.715 1.00 0.11 C ATOM 1005 OE1 GLN A 67 -0.067 10.745 -1.830 1.00 0.14 O flip ATOM 1006 NE2 GLN A 67 -0.144 10.555 0.402 1.00 0.10 N flip ATOM 0 H GLN A 67 -0.924 7.263 -2.403 1.00 0.05 H new ATOM 0 HA GLN A 67 -3.724 7.520 -1.887 1.00 0.07 H new ATOM 0 HB2 GLN A 67 -1.902 9.728 -2.837 1.00 0.07 H new ATOM 0 HB3 GLN A 67 -3.245 9.823 -1.717 1.00 0.07 H new ATOM 0 HG2 GLN A 67 -2.033 8.899 0.040 1.00 0.08 H new ATOM 0 HG3 GLN A 67 -0.886 8.110 -1.024 1.00 0.08 H new ATOM 0 HE21 GLN A 67 -0.511 10.095 1.235 1.00 0.10 H new ATOM 0 HE22 GLN A 67 0.524 11.320 0.494 1.00 0.10 H new ATOM 1015 N THR A 68 -2.592 7.906 -4.907 1.00 0.06 N ATOM 1016 CA THR A 68 -2.961 7.935 -6.293 1.00 0.08 C ATOM 1017 C THR A 68 -3.755 6.685 -6.638 1.00 0.07 C ATOM 1018 O THR A 68 -4.816 6.744 -7.260 1.00 0.09 O ATOM 1019 CB THR A 68 -1.665 8.032 -7.120 1.00 0.11 C ATOM 1020 OG1 THR A 68 -1.241 9.398 -7.204 1.00 0.22 O ATOM 1021 CG2 THR A 68 -1.807 7.436 -8.506 1.00 0.10 C ATOM 0 H THR A 68 -1.597 7.751 -4.746 1.00 0.06 H new ATOM 0 HA THR A 68 -3.595 8.793 -6.516 1.00 0.08 H new ATOM 0 HB THR A 68 -0.908 7.443 -6.603 1.00 0.11 H new ATOM 0 HG1 THR A 68 -0.624 9.595 -6.469 1.00 0.22 H new ATOM 0 HG21 THR A 68 -0.863 7.533 -9.042 1.00 0.10 H new ATOM 0 HG22 THR A 68 -2.071 6.382 -8.423 1.00 0.10 H new ATOM 0 HG23 THR A 68 -2.590 7.964 -9.051 1.00 0.10 H new ATOM 1029 N ALA A 69 -3.215 5.570 -6.203 1.00 0.06 N ATOM 1030 CA ALA A 69 -3.818 4.267 -6.377 1.00 0.07 C ATOM 1031 C ALA A 69 -5.195 4.180 -5.734 1.00 0.10 C ATOM 1032 O ALA A 69 -6.161 3.779 -6.375 1.00 0.13 O ATOM 1033 CB ALA A 69 -2.900 3.226 -5.784 1.00 0.08 C ATOM 0 H ALA A 69 -2.324 5.542 -5.707 1.00 0.06 H new ATOM 0 HA ALA A 69 -3.955 4.091 -7.444 1.00 0.07 H new ATOM 0 HB1 ALA A 69 -3.342 2.238 -5.908 1.00 0.08 H new ATOM 0 HB2 ALA A 69 -1.936 3.259 -6.292 1.00 0.08 H new ATOM 0 HB3 ALA A 69 -2.757 3.429 -4.723 1.00 0.08 H new ATOM 1039 N THR A 70 -5.280 4.562 -4.468 1.00 0.10 N ATOM 1040 CA THR A 70 -6.508 4.392 -3.708 1.00 0.13 C ATOM 1041 C THR A 70 -7.425 5.590 -3.874 1.00 0.14 C ATOM 1042 O THR A 70 -8.648 5.459 -3.976 1.00 0.16 O ATOM 1043 CB THR A 70 -6.204 4.190 -2.210 1.00 0.13 C ATOM 1044 OG1 THR A 70 -5.572 5.363 -1.677 1.00 0.11 O ATOM 1045 CG2 THR A 70 -5.283 3.003 -2.018 1.00 0.13 C ATOM 0 H THR A 70 -4.515 4.991 -3.947 1.00 0.10 H new ATOM 0 HA THR A 70 -7.009 3.505 -4.096 1.00 0.13 H new ATOM 0 HB THR A 70 -7.143 4.008 -1.688 1.00 0.13 H new ATOM 0 HG1 THR A 70 -4.684 5.467 -2.078 1.00 0.11 H new ATOM 0 HG21 THR A 70 -5.076 2.871 -0.956 1.00 0.13 H new ATOM 0 HG22 THR A 70 -5.761 2.105 -2.409 1.00 0.13 H new ATOM 0 HG23 THR A 70 -4.348 3.178 -2.551 1.00 0.13 H new ATOM 1053 N GLY A 71 -6.810 6.756 -3.935 1.00 0.13 N ATOM 1054 CA GLY A 71 -7.557 7.991 -4.008 1.00 0.15 C ATOM 1055 C GLY A 71 -7.846 8.540 -2.632 1.00 0.19 C ATOM 1056 O GLY A 71 -8.682 9.429 -2.462 1.00 0.31 O ATOM 0 H GLY A 71 -5.796 6.871 -3.935 1.00 0.13 H new ATOM 0 HA2 GLY A 71 -6.994 8.725 -4.584 1.00 0.15 H new ATOM 0 HA3 GLY A 71 -8.494 7.821 -4.538 1.00 0.15 H new ATOM 1060 N LEU A 72 -7.159 7.982 -1.649 1.00 0.15 N ATOM 1061 CA LEU A 72 -7.320 8.367 -0.257 1.00 0.17 C ATOM 1062 C LEU A 72 -6.189 9.304 0.155 1.00 0.17 C ATOM 1063 O LEU A 72 -5.455 9.817 -0.692 1.00 0.18 O ATOM 1064 CB LEU A 72 -7.326 7.105 0.622 1.00 0.19 C ATOM 1065 CG LEU A 72 -8.639 6.294 0.661 1.00 0.26 C ATOM 1066 CD1 LEU A 72 -9.736 7.067 1.367 1.00 0.65 C ATOM 1067 CD2 LEU A 72 -9.101 5.893 -0.728 1.00 0.32 C ATOM 0 H LEU A 72 -6.470 7.245 -1.795 1.00 0.15 H new ATOM 0 HA LEU A 72 -8.266 8.893 -0.127 1.00 0.17 H new ATOM 0 HB2 LEU A 72 -6.529 6.446 0.277 1.00 0.19 H new ATOM 0 HB3 LEU A 72 -7.077 7.399 1.642 1.00 0.19 H new ATOM 0 HG LEU A 72 -8.430 5.383 1.222 1.00 0.26 H new ATOM 0 HD11 LEU A 72 -10.649 6.472 1.380 1.00 0.65 H new ATOM 0 HD12 LEU A 72 -9.429 7.282 2.390 1.00 0.65 H new ATOM 0 HD13 LEU A 72 -9.920 8.003 0.839 1.00 0.65 H new ATOM 0 HD21 LEU A 72 -10.028 5.324 -0.653 1.00 0.32 H new ATOM 0 HD22 LEU A 72 -9.271 6.787 -1.327 1.00 0.32 H new ATOM 0 HD23 LEU A 72 -8.336 5.279 -1.203 1.00 0.32 H new ATOM 1079 N ASN A 73 -6.046 9.521 1.451 1.00 0.18 N ATOM 1080 CA ASN A 73 -5.026 10.424 1.962 1.00 0.20 C ATOM 1081 C ASN A 73 -4.175 9.697 2.990 1.00 0.17 C ATOM 1082 O ASN A 73 -4.566 9.552 4.147 1.00 0.24 O ATOM 1083 CB ASN A 73 -5.673 11.666 2.584 1.00 0.29 C ATOM 1084 CG ASN A 73 -4.706 12.832 2.781 1.00 0.39 C ATOM 1085 OD1 ASN A 73 -3.437 12.547 3.046 1.00 1.08 O flip ATOM 1086 ND2 ASN A 73 -5.108 13.992 2.713 1.00 1.26 N flip ATOM 0 H ASN A 73 -6.623 9.085 2.170 1.00 0.18 H new ATOM 0 HA ASN A 73 -4.391 10.749 1.138 1.00 0.20 H new ATOM 0 HB2 ASN A 73 -6.496 11.992 1.948 1.00 0.29 H new ATOM 0 HB3 ASN A 73 -6.103 11.396 3.549 1.00 0.29 H new ATOM 0 HD21 ASN A 73 -6.089 14.181 2.508 1.00 1.26 H new ATOM 0 HD22 ASN A 73 -4.460 14.766 2.862 1.00 1.26 H new ATOM 1093 N LEU A 74 -3.017 9.234 2.554 1.00 0.10 N ATOM 1094 CA LEU A 74 -2.115 8.495 3.417 1.00 0.09 C ATOM 1095 C LEU A 74 -1.109 9.442 4.087 1.00 0.13 C ATOM 1096 O LEU A 74 -1.370 10.640 4.181 1.00 0.17 O ATOM 1097 CB LEU A 74 -1.426 7.390 2.618 1.00 0.07 C ATOM 1098 CG LEU A 74 -2.350 6.254 2.162 1.00 0.08 C ATOM 1099 CD1 LEU A 74 -3.081 6.601 0.869 1.00 0.41 C ATOM 1100 CD2 LEU A 74 -1.555 4.981 1.997 1.00 0.42 C ATOM 0 H LEU A 74 -2.678 9.358 1.600 1.00 0.10 H new ATOM 0 HA LEU A 74 -2.684 8.022 4.217 1.00 0.09 H new ATOM 0 HB2 LEU A 74 -0.959 7.834 1.739 1.00 0.07 H new ATOM 0 HB3 LEU A 74 -0.626 6.967 3.225 1.00 0.07 H new ATOM 0 HG LEU A 74 -3.108 6.108 2.932 1.00 0.08 H new ATOM 0 HD11 LEU A 74 -3.725 5.770 0.581 1.00 0.41 H new ATOM 0 HD12 LEU A 74 -3.687 7.494 1.022 1.00 0.41 H new ATOM 0 HD13 LEU A 74 -2.354 6.788 0.079 1.00 0.41 H new ATOM 0 HD21 LEU A 74 -2.217 4.178 1.673 1.00 0.42 H new ATOM 0 HD22 LEU A 74 -0.776 5.133 1.250 1.00 0.42 H new ATOM 0 HD23 LEU A 74 -1.097 4.712 2.949 1.00 0.42 H new ATOM 1112 N SER A 75 0.036 8.928 4.547 1.00 0.15 N ATOM 1113 CA SER A 75 0.917 9.723 5.405 1.00 0.22 C ATOM 1114 C SER A 75 2.366 9.703 4.909 1.00 0.15 C ATOM 1115 O SER A 75 2.730 8.857 4.096 1.00 0.12 O ATOM 1116 CB SER A 75 0.838 9.206 6.848 1.00 0.35 C ATOM 1117 OG SER A 75 1.550 10.042 7.744 1.00 0.98 O ATOM 0 H SER A 75 0.369 7.985 4.345 1.00 0.15 H new ATOM 0 HA SER A 75 0.577 10.758 5.370 1.00 0.22 H new ATOM 0 HB2 SER A 75 -0.206 9.147 7.157 1.00 0.35 H new ATOM 0 HB3 SER A 75 1.242 8.195 6.895 1.00 0.35 H new ATOM 0 HG SER A 75 1.477 9.684 8.653 1.00 0.98 H new ATOM 1123 N SER A 76 3.188 10.625 5.404 1.00 0.21 N ATOM 1124 CA SER A 76 4.577 10.740 4.965 1.00 0.22 C ATOM 1125 C SER A 76 5.384 9.506 5.378 1.00 0.18 C ATOM 1126 O SER A 76 6.087 8.903 4.564 1.00 0.23 O ATOM 1127 CB SER A 76 5.203 12.012 5.547 1.00 0.31 C ATOM 1128 OG SER A 76 6.469 12.279 4.969 1.00 1.32 O ATOM 0 H SER A 76 2.915 11.306 6.112 1.00 0.21 H new ATOM 0 HA SER A 76 4.594 10.803 3.877 1.00 0.22 H new ATOM 0 HB2 SER A 76 4.538 12.858 5.375 1.00 0.31 H new ATOM 0 HB3 SER A 76 5.310 11.905 6.626 1.00 0.31 H new ATOM 0 HG SER A 76 6.841 13.097 5.360 1.00 1.32 H new ATOM 1134 N THR A 77 5.225 9.101 6.631 1.00 0.15 N ATOM 1135 CA THR A 77 5.956 7.965 7.178 1.00 0.13 C ATOM 1136 C THR A 77 5.041 6.755 7.203 1.00 0.10 C ATOM 1137 O THR A 77 5.140 5.870 8.054 1.00 0.11 O ATOM 1138 CB THR A 77 6.477 8.279 8.588 1.00 0.18 C ATOM 1139 OG1 THR A 77 5.440 8.892 9.365 1.00 0.25 O ATOM 1140 CG2 THR A 77 7.675 9.207 8.509 1.00 0.21 C ATOM 0 H THR A 77 4.590 9.547 7.293 1.00 0.15 H new ATOM 0 HA THR A 77 6.819 7.755 6.547 1.00 0.13 H new ATOM 0 HB THR A 77 6.782 7.348 9.066 1.00 0.18 H new ATOM 0 HG1 THR A 77 5.777 9.088 10.264 1.00 0.25 H new ATOM 0 HG21 THR A 77 8.035 9.422 9.515 1.00 0.21 H new ATOM 0 HG22 THR A 77 8.468 8.729 7.934 1.00 0.21 H new ATOM 0 HG23 THR A 77 7.383 10.137 8.021 1.00 0.21 H new ATOM 1148 N LEU A 78 4.163 6.755 6.221 1.00 0.08 N ATOM 1149 CA LEU A 78 3.119 5.763 6.035 1.00 0.06 C ATOM 1150 C LEU A 78 3.658 4.336 6.185 1.00 0.05 C ATOM 1151 O LEU A 78 3.243 3.590 7.072 1.00 0.06 O ATOM 1152 CB LEU A 78 2.544 6.015 4.635 1.00 0.06 C ATOM 1153 CG LEU A 78 1.333 5.203 4.184 1.00 0.06 C ATOM 1154 CD1 LEU A 78 1.761 3.992 3.384 1.00 0.07 C ATOM 1155 CD2 LEU A 78 0.466 4.814 5.365 1.00 0.09 C ATOM 0 H LEU A 78 4.156 7.476 5.499 1.00 0.08 H new ATOM 0 HA LEU A 78 2.346 5.856 6.798 1.00 0.06 H new ATOM 0 HB2 LEU A 78 2.277 7.070 4.572 1.00 0.06 H new ATOM 0 HB3 LEU A 78 3.343 5.845 3.914 1.00 0.06 H new ATOM 0 HG LEU A 78 0.729 5.832 3.530 1.00 0.06 H new ATOM 0 HD11 LEU A 78 0.880 3.430 3.075 1.00 0.07 H new ATOM 0 HD12 LEU A 78 2.313 4.315 2.502 1.00 0.07 H new ATOM 0 HD13 LEU A 78 2.399 3.357 3.999 1.00 0.07 H new ATOM 0 HD21 LEU A 78 -0.389 4.236 5.014 1.00 0.09 H new ATOM 0 HD22 LEU A 78 1.049 4.212 6.062 1.00 0.09 H new ATOM 0 HD23 LEU A 78 0.114 5.714 5.870 1.00 0.09 H new ATOM 1167 N ILE A 79 4.595 3.979 5.329 1.00 0.05 N ATOM 1168 CA ILE A 79 5.139 2.623 5.296 1.00 0.05 C ATOM 1169 C ILE A 79 6.153 2.359 6.402 1.00 0.06 C ATOM 1170 O ILE A 79 6.820 1.324 6.416 1.00 0.07 O ATOM 1171 CB ILE A 79 5.809 2.365 3.946 1.00 0.04 C ATOM 1172 CG1 ILE A 79 7.009 3.278 3.755 1.00 0.04 C ATOM 1173 CG2 ILE A 79 4.839 2.579 2.810 1.00 0.04 C ATOM 1174 CD1 ILE A 79 7.509 3.295 2.338 1.00 0.05 C ATOM 0 H ILE A 79 5.002 4.610 4.639 1.00 0.05 H new ATOM 0 HA ILE A 79 4.297 1.949 5.451 1.00 0.05 H new ATOM 0 HB ILE A 79 6.141 1.327 3.941 1.00 0.04 H new ATOM 0 HG12 ILE A 79 6.740 4.291 4.052 1.00 0.04 H new ATOM 0 HG13 ILE A 79 7.814 2.955 4.415 1.00 0.04 H new ATOM 0 HG21 ILE A 79 5.342 2.389 1.862 1.00 0.04 H new ATOM 0 HG22 ILE A 79 3.996 1.896 2.917 1.00 0.04 H new ATOM 0 HG23 ILE A 79 4.477 3.607 2.829 1.00 0.04 H new ATOM 0 HD11 ILE A 79 8.366 3.964 2.263 1.00 0.05 H new ATOM 0 HD12 ILE A 79 7.807 2.288 2.045 1.00 0.05 H new ATOM 0 HD13 ILE A 79 6.716 3.645 1.677 1.00 0.05 H new ATOM 1186 N PHE A 80 6.276 3.289 7.316 1.00 0.08 N ATOM 1187 CA PHE A 80 7.189 3.135 8.423 1.00 0.10 C ATOM 1188 C PHE A 80 6.417 3.047 9.705 1.00 0.12 C ATOM 1189 O PHE A 80 6.895 2.541 10.723 1.00 0.19 O ATOM 1190 CB PHE A 80 8.154 4.298 8.445 1.00 0.11 C ATOM 1191 CG PHE A 80 9.105 4.264 7.279 1.00 0.11 C ATOM 1192 CD1 PHE A 80 9.457 5.426 6.618 1.00 0.12 C ATOM 1193 CD2 PHE A 80 9.609 3.054 6.815 1.00 0.12 C ATOM 1194 CE1 PHE A 80 10.292 5.386 5.520 1.00 0.14 C ATOM 1195 CE2 PHE A 80 10.448 3.004 5.720 1.00 0.14 C ATOM 1196 CZ PHE A 80 10.791 4.174 5.069 1.00 0.14 C ATOM 0 H PHE A 80 5.753 4.165 7.316 1.00 0.08 H new ATOM 0 HA PHE A 80 7.762 2.215 8.307 1.00 0.10 H new ATOM 0 HB2 PHE A 80 7.595 5.233 8.429 1.00 0.11 H new ATOM 0 HB3 PHE A 80 8.721 4.281 9.376 1.00 0.11 H new ATOM 0 HD1 PHE A 80 9.075 6.375 6.964 1.00 0.12 H new ATOM 0 HD2 PHE A 80 9.340 2.138 7.320 1.00 0.12 H new ATOM 0 HE1 PHE A 80 10.557 6.301 5.011 1.00 0.14 H new ATOM 0 HE2 PHE A 80 10.834 2.057 5.374 1.00 0.14 H new ATOM 0 HZ PHE A 80 11.446 4.144 4.211 1.00 0.14 H new ATOM 1206 N ASP A 81 5.208 3.540 9.636 1.00 0.11 N ATOM 1207 CA ASP A 81 4.276 3.416 10.717 1.00 0.13 C ATOM 1208 C ASP A 81 3.626 2.060 10.597 1.00 0.10 C ATOM 1209 O ASP A 81 3.363 1.362 11.576 1.00 0.12 O ATOM 1210 CB ASP A 81 3.224 4.500 10.602 1.00 0.18 C ATOM 1211 CG ASP A 81 2.312 4.562 11.811 1.00 0.55 C ATOM 1212 OD1 ASP A 81 1.247 3.908 11.793 1.00 0.89 O ATOM 1213 OD2 ASP A 81 2.644 5.266 12.781 1.00 0.82 O ATOM 0 H ASP A 81 4.845 4.040 8.824 1.00 0.11 H new ATOM 0 HA ASP A 81 4.778 3.518 11.679 1.00 0.13 H new ATOM 0 HB2 ASP A 81 3.715 5.465 10.473 1.00 0.18 H new ATOM 0 HB3 ASP A 81 2.625 4.325 9.709 1.00 0.18 H new ATOM 1218 N HIS A 82 3.399 1.706 9.347 1.00 0.06 N ATOM 1219 CA HIS A 82 2.843 0.436 8.970 1.00 0.05 C ATOM 1220 C HIS A 82 3.915 -0.286 8.182 1.00 0.05 C ATOM 1221 O HIS A 82 4.139 -0.001 7.010 1.00 0.05 O ATOM 1222 CB HIS A 82 1.574 0.658 8.150 1.00 0.05 C ATOM 1223 CG HIS A 82 0.706 1.722 8.745 1.00 0.07 C ATOM 1224 ND1 HIS A 82 0.721 3.064 8.575 1.00 0.10 N flip ATOM 1225 CD2 HIS A 82 -0.258 1.470 9.691 1.00 0.09 C flip ATOM 1226 CE1 HIS A 82 -0.222 3.596 9.412 1.00 0.12 C flip ATOM 1227 NE2 HIS A 82 -0.794 2.612 10.077 1.00 0.11 N flip ATOM 0 H HIS A 82 3.603 2.312 8.553 1.00 0.06 H new ATOM 0 HA HIS A 82 2.556 -0.164 9.834 1.00 0.05 H new ATOM 0 HB2 HIS A 82 1.844 0.937 7.131 1.00 0.05 H new ATOM 0 HB3 HIS A 82 1.014 -0.275 8.087 1.00 0.05 H new ATOM 0 HD1 HIS A 82 1.325 3.584 7.939 1.00 0.10 H new ATOM 0 HD2 HIS A 82 -0.533 0.493 10.060 1.00 0.09 H new ATOM 0 HE1 HIS A 82 -0.458 4.645 9.511 1.00 0.12 H new ATOM 1236 N PRO A 83 4.591 -1.218 8.844 1.00 0.05 N ATOM 1237 CA PRO A 83 5.892 -1.736 8.410 1.00 0.06 C ATOM 1238 C PRO A 83 5.877 -2.410 7.051 1.00 0.05 C ATOM 1239 O PRO A 83 6.803 -2.240 6.262 1.00 0.06 O ATOM 1240 CB PRO A 83 6.252 -2.754 9.499 1.00 0.08 C ATOM 1241 CG PRO A 83 4.950 -3.116 10.129 1.00 0.09 C ATOM 1242 CD PRO A 83 4.120 -1.869 10.070 1.00 0.06 C ATOM 0 HA PRO A 83 6.607 -0.922 8.291 1.00 0.06 H new ATOM 0 HB2 PRO A 83 6.743 -3.630 9.075 1.00 0.08 H new ATOM 0 HB3 PRO A 83 6.939 -2.326 10.229 1.00 0.08 H new ATOM 0 HG2 PRO A 83 4.468 -3.934 9.594 1.00 0.09 H new ATOM 0 HG3 PRO A 83 5.090 -3.447 11.158 1.00 0.09 H new ATOM 0 HD2 PRO A 83 3.055 -2.095 10.023 1.00 0.06 H new ATOM 0 HD3 PRO A 83 4.274 -1.239 10.946 1.00 0.06 H new ATOM 1250 N THR A 84 4.843 -3.171 6.774 1.00 0.04 N ATOM 1251 CA THR A 84 4.825 -3.978 5.590 1.00 0.04 C ATOM 1252 C THR A 84 3.689 -3.570 4.691 1.00 0.03 C ATOM 1253 O THR A 84 2.729 -2.954 5.142 1.00 0.03 O ATOM 1254 CB THR A 84 4.688 -5.459 5.962 1.00 0.06 C ATOM 1255 OG1 THR A 84 3.470 -5.666 6.693 1.00 0.07 O ATOM 1256 CG2 THR A 84 5.865 -5.912 6.811 1.00 0.07 C ATOM 0 H THR A 84 4.008 -3.244 7.355 1.00 0.04 H new ATOM 0 HA THR A 84 5.764 -3.829 5.057 1.00 0.04 H new ATOM 0 HB THR A 84 4.671 -6.043 5.042 1.00 0.06 H new ATOM 0 HG1 THR A 84 3.528 -6.506 7.194 1.00 0.07 H new ATOM 0 HG21 THR A 84 5.747 -6.966 7.064 1.00 0.07 H new ATOM 0 HG22 THR A 84 6.791 -5.774 6.253 1.00 0.07 H new ATOM 0 HG23 THR A 84 5.902 -5.322 7.726 1.00 0.07 H new ATOM 1264 N PRO A 85 3.787 -3.896 3.398 1.00 0.04 N ATOM 1265 CA PRO A 85 2.694 -3.697 2.452 1.00 0.03 C ATOM 1266 C PRO A 85 1.452 -4.433 2.917 1.00 0.04 C ATOM 1267 O PRO A 85 0.341 -4.166 2.480 1.00 0.04 O ATOM 1268 CB PRO A 85 3.224 -4.293 1.146 1.00 0.04 C ATOM 1269 CG PRO A 85 4.705 -4.328 1.294 1.00 0.05 C ATOM 1270 CD PRO A 85 4.982 -4.468 2.761 1.00 0.04 C ATOM 0 HA PRO A 85 2.408 -2.651 2.347 1.00 0.03 H new ATOM 0 HB2 PRO A 85 2.823 -5.293 0.980 1.00 0.04 H new ATOM 0 HB3 PRO A 85 2.930 -3.686 0.290 1.00 0.04 H new ATOM 0 HG2 PRO A 85 5.131 -5.163 0.737 1.00 0.05 H new ATOM 0 HG3 PRO A 85 5.156 -3.418 0.899 1.00 0.05 H new ATOM 0 HD2 PRO A 85 5.126 -5.511 3.043 1.00 0.04 H new ATOM 0 HD3 PRO A 85 5.886 -3.932 3.051 1.00 0.04 H new ATOM 1278 N HIS A 86 1.673 -5.346 3.833 1.00 0.04 N ATOM 1279 CA HIS A 86 0.602 -6.060 4.495 1.00 0.04 C ATOM 1280 C HIS A 86 -0.081 -5.114 5.470 1.00 0.04 C ATOM 1281 O HIS A 86 -1.296 -4.952 5.452 1.00 0.06 O ATOM 1282 CB HIS A 86 1.191 -7.279 5.217 1.00 0.06 C ATOM 1283 CG HIS A 86 0.455 -7.726 6.451 1.00 0.10 C ATOM 1284 ND1 HIS A 86 0.434 -7.200 7.699 1.00 0.15 N flip ATOM 1285 CD2 HIS A 86 -0.339 -8.846 6.497 1.00 0.11 C flip ATOM 1286 CE1 HIS A 86 -0.363 -8.006 8.471 1.00 0.18 C flip ATOM 1287 NE2 HIS A 86 -0.816 -8.993 7.720 1.00 0.16 N flip ATOM 0 H HIS A 86 2.606 -5.617 4.143 1.00 0.04 H new ATOM 0 HA HIS A 86 -0.138 -6.412 3.777 1.00 0.04 H new ATOM 0 HB2 HIS A 86 1.225 -8.112 4.515 1.00 0.06 H new ATOM 0 HB3 HIS A 86 2.221 -7.052 5.493 1.00 0.06 H new ATOM 0 HD2 HIS A 86 -0.541 -9.503 5.664 1.00 0.11 H new ATOM 0 HE1 HIS A 86 -0.583 -7.858 9.518 1.00 0.18 H new ATOM 0 HE2 HIS A 86 -1.432 -9.744 8.032 1.00 0.16 H new ATOM 1296 N ALA A 87 0.740 -4.455 6.281 1.00 0.03 N ATOM 1297 CA ALA A 87 0.261 -3.552 7.319 1.00 0.03 C ATOM 1298 C ALA A 87 -0.297 -2.298 6.700 1.00 0.03 C ATOM 1299 O ALA A 87 -1.153 -1.620 7.266 1.00 0.06 O ATOM 1300 CB ALA A 87 1.392 -3.191 8.265 1.00 0.04 C ATOM 0 H ALA A 87 1.756 -4.533 6.236 1.00 0.03 H new ATOM 0 HA ALA A 87 -0.526 -4.057 7.879 1.00 0.03 H new ATOM 0 HB1 ALA A 87 1.020 -2.516 9.036 1.00 0.04 H new ATOM 0 HB2 ALA A 87 1.779 -4.097 8.732 1.00 0.04 H new ATOM 0 HB3 ALA A 87 2.190 -2.701 7.708 1.00 0.04 H new ATOM 1306 N VAL A 88 0.198 -2.013 5.525 1.00 0.02 N ATOM 1307 CA VAL A 88 -0.180 -0.831 4.804 1.00 0.03 C ATOM 1308 C VAL A 88 -1.461 -1.065 4.041 1.00 0.03 C ATOM 1309 O VAL A 88 -2.355 -0.227 4.054 1.00 0.04 O ATOM 1310 CB VAL A 88 0.930 -0.416 3.838 1.00 0.03 C ATOM 1311 CG1 VAL A 88 0.447 0.669 2.905 1.00 0.04 C ATOM 1312 CG2 VAL A 88 2.170 0.024 4.598 1.00 0.03 C ATOM 0 H VAL A 88 0.878 -2.599 5.040 1.00 0.02 H new ATOM 0 HA VAL A 88 -0.340 -0.029 5.524 1.00 0.03 H new ATOM 0 HB VAL A 88 1.200 -1.282 3.233 1.00 0.03 H new ATOM 0 HG11 VAL A 88 1.252 0.950 2.226 1.00 0.04 H new ATOM 0 HG12 VAL A 88 -0.402 0.302 2.329 1.00 0.04 H new ATOM 0 HG13 VAL A 88 0.142 1.539 3.486 1.00 0.04 H new ATOM 0 HG21 VAL A 88 2.946 0.315 3.890 1.00 0.03 H new ATOM 0 HG22 VAL A 88 1.924 0.873 5.236 1.00 0.03 H new ATOM 0 HG23 VAL A 88 2.531 -0.800 5.214 1.00 0.03 H new ATOM 1322 N ALA A 89 -1.554 -2.207 3.391 1.00 0.03 N ATOM 1323 CA ALA A 89 -2.751 -2.539 2.648 1.00 0.04 C ATOM 1324 C ALA A 89 -3.953 -2.602 3.566 1.00 0.04 C ATOM 1325 O ALA A 89 -5.012 -2.101 3.218 1.00 0.06 O ATOM 1326 CB ALA A 89 -2.592 -3.842 1.905 1.00 0.04 C ATOM 0 H ALA A 89 -0.821 -2.916 3.362 1.00 0.03 H new ATOM 0 HA ALA A 89 -2.913 -1.749 1.915 1.00 0.04 H new ATOM 0 HB1 ALA A 89 -3.508 -4.063 1.357 1.00 0.04 H new ATOM 0 HB2 ALA A 89 -1.761 -3.762 1.205 1.00 0.04 H new ATOM 0 HB3 ALA A 89 -2.392 -4.644 2.616 1.00 0.04 H new ATOM 1332 N GLU A 90 -3.795 -3.182 4.758 1.00 0.04 N ATOM 1333 CA GLU A 90 -4.906 -3.229 5.695 1.00 0.05 C ATOM 1334 C GLU A 90 -5.142 -1.840 6.271 1.00 0.05 C ATOM 1335 O GLU A 90 -6.246 -1.494 6.690 1.00 0.07 O ATOM 1336 CB GLU A 90 -4.647 -4.248 6.801 1.00 0.08 C ATOM 1337 CG GLU A 90 -3.301 -4.084 7.471 1.00 0.11 C ATOM 1338 CD GLU A 90 -3.086 -5.082 8.586 1.00 0.21 C ATOM 1339 OE1 GLU A 90 -3.241 -4.711 9.766 1.00 0.34 O ATOM 1340 OE2 GLU A 90 -2.758 -6.247 8.290 1.00 0.30 O ATOM 0 H GLU A 90 -2.931 -3.613 5.086 1.00 0.04 H new ATOM 0 HA GLU A 90 -5.804 -3.549 5.166 1.00 0.05 H new ATOM 0 HB2 GLU A 90 -5.431 -4.163 7.553 1.00 0.08 H new ATOM 0 HB3 GLU A 90 -4.715 -5.252 6.382 1.00 0.08 H new ATOM 0 HG2 GLU A 90 -2.512 -4.198 6.728 1.00 0.11 H new ATOM 0 HG3 GLU A 90 -3.218 -3.073 7.871 1.00 0.11 H new ATOM 1347 N HIS A 91 -4.086 -1.040 6.266 1.00 0.05 N ATOM 1348 CA HIS A 91 -4.179 0.354 6.639 1.00 0.05 C ATOM 1349 C HIS A 91 -4.989 1.122 5.603 1.00 0.05 C ATOM 1350 O HIS A 91 -5.559 2.172 5.896 1.00 0.06 O ATOM 1351 CB HIS A 91 -2.778 0.953 6.793 1.00 0.05 C ATOM 1352 CG HIS A 91 -2.771 2.443 6.856 1.00 0.06 C ATOM 1353 ND1 HIS A 91 -3.103 3.159 7.984 1.00 0.08 N ATOM 1354 CD2 HIS A 91 -2.487 3.350 5.902 1.00 0.07 C ATOM 1355 CE1 HIS A 91 -3.025 4.448 7.719 1.00 0.10 C ATOM 1356 NE2 HIS A 91 -2.652 4.591 6.462 1.00 0.09 N ATOM 0 H HIS A 91 -3.148 -1.342 6.004 1.00 0.05 H new ATOM 0 HA HIS A 91 -4.691 0.433 7.598 1.00 0.05 H new ATOM 0 HB2 HIS A 91 -2.320 0.557 7.699 1.00 0.05 H new ATOM 0 HB3 HIS A 91 -2.159 0.630 5.956 1.00 0.05 H new ATOM 0 HD2 HIS A 91 -2.186 3.140 4.886 1.00 0.07 H new ATOM 0 HE1 HIS A 91 -3.231 5.250 8.413 1.00 0.10 H new ATOM 0 HE2 HIS A 91 -2.509 5.481 5.984 1.00 0.09 H new ATOM 1365 N LEU A 92 -5.030 0.604 4.389 1.00 0.05 N ATOM 1366 CA LEU A 92 -5.796 1.226 3.328 1.00 0.06 C ATOM 1367 C LEU A 92 -7.278 0.956 3.517 1.00 0.08 C ATOM 1368 O LEU A 92 -8.110 1.673 2.985 1.00 0.12 O ATOM 1369 CB LEU A 92 -5.292 0.761 1.955 1.00 0.07 C ATOM 1370 CG LEU A 92 -4.184 1.641 1.361 1.00 0.07 C ATOM 1371 CD1 LEU A 92 -3.244 2.150 2.444 1.00 0.07 C ATOM 1372 CD2 LEU A 92 -3.396 0.883 0.316 1.00 0.09 C ATOM 0 H LEU A 92 -4.540 -0.248 4.114 1.00 0.05 H new ATOM 0 HA LEU A 92 -5.655 2.306 3.373 1.00 0.06 H new ATOM 0 HB2 LEU A 92 -4.921 -0.260 2.043 1.00 0.07 H new ATOM 0 HB3 LEU A 92 -6.132 0.736 1.261 1.00 0.07 H new ATOM 0 HG LEU A 92 -4.666 2.497 0.889 1.00 0.07 H new ATOM 0 HD11 LEU A 92 -2.470 2.770 1.992 1.00 0.07 H new ATOM 0 HD12 LEU A 92 -3.807 2.741 3.166 1.00 0.07 H new ATOM 0 HD13 LEU A 92 -2.781 1.304 2.951 1.00 0.07 H new ATOM 0 HD21 LEU A 92 -2.617 1.528 -0.090 1.00 0.09 H new ATOM 0 HD22 LEU A 92 -2.939 0.004 0.771 1.00 0.09 H new ATOM 0 HD23 LEU A 92 -4.063 0.570 -0.487 1.00 0.09 H new ATOM 1384 N LEU A 93 -7.585 -0.038 4.345 1.00 0.08 N ATOM 1385 CA LEU A 93 -8.972 -0.392 4.661 1.00 0.10 C ATOM 1386 C LEU A 93 -9.511 0.626 5.630 1.00 0.11 C ATOM 1387 O LEU A 93 -10.702 0.939 5.660 1.00 0.13 O ATOM 1388 CB LEU A 93 -9.076 -1.772 5.306 1.00 0.12 C ATOM 1389 CG LEU A 93 -8.916 -2.988 4.389 1.00 0.13 C ATOM 1390 CD1 LEU A 93 -7.844 -2.765 3.342 1.00 0.44 C ATOM 1391 CD2 LEU A 93 -8.568 -4.197 5.229 1.00 0.42 C ATOM 0 H LEU A 93 -6.889 -0.618 4.814 1.00 0.08 H new ATOM 0 HA LEU A 93 -9.540 -0.407 3.731 1.00 0.10 H new ATOM 0 HB2 LEU A 93 -8.320 -1.837 6.088 1.00 0.12 H new ATOM 0 HB3 LEU A 93 -10.047 -1.844 5.795 1.00 0.12 H new ATOM 0 HG LEU A 93 -9.858 -3.149 3.865 1.00 0.13 H new ATOM 0 HD11 LEU A 93 -7.761 -3.650 2.712 1.00 0.44 H new ATOM 0 HD12 LEU A 93 -8.109 -1.905 2.727 1.00 0.44 H new ATOM 0 HD13 LEU A 93 -6.889 -2.579 3.833 1.00 0.44 H new ATOM 0 HD21 LEU A 93 -8.452 -5.068 4.583 1.00 0.42 H new ATOM 0 HD22 LEU A 93 -7.635 -4.014 5.762 1.00 0.42 H new ATOM 0 HD23 LEU A 93 -9.366 -4.382 5.948 1.00 0.42 H new ATOM 1403 N GLU A 94 -8.588 1.138 6.416 1.00 0.11 N ATOM 1404 CA GLU A 94 -8.867 2.155 7.401 1.00 0.13 C ATOM 1405 C GLU A 94 -9.388 3.416 6.723 1.00 0.14 C ATOM 1406 O GLU A 94 -10.178 4.169 7.293 1.00 0.17 O ATOM 1407 CB GLU A 94 -7.574 2.453 8.146 1.00 0.15 C ATOM 1408 CG GLU A 94 -7.054 1.286 8.970 1.00 0.26 C ATOM 1409 CD GLU A 94 -8.020 0.836 10.044 1.00 0.44 C ATOM 1410 OE1 GLU A 94 -8.852 -0.050 9.765 1.00 0.59 O ATOM 1411 OE2 GLU A 94 -7.970 1.386 11.161 1.00 0.64 O ATOM 0 H GLU A 94 -7.609 0.854 6.386 1.00 0.11 H new ATOM 0 HA GLU A 94 -9.631 1.808 8.096 1.00 0.13 H new ATOM 0 HB2 GLU A 94 -6.810 2.745 7.425 1.00 0.15 H new ATOM 0 HB3 GLU A 94 -7.734 3.307 8.804 1.00 0.15 H new ATOM 0 HG2 GLU A 94 -6.842 0.447 8.307 1.00 0.26 H new ATOM 0 HG3 GLU A 94 -6.110 1.570 9.435 1.00 0.26 H new ATOM 1418 N GLN A 95 -8.948 3.622 5.489 1.00 0.12 N ATOM 1419 CA GLN A 95 -9.293 4.804 4.729 1.00 0.14 C ATOM 1420 C GLN A 95 -10.646 4.617 4.058 1.00 0.15 C ATOM 1421 O GLN A 95 -11.343 5.580 3.741 1.00 0.16 O ATOM 1422 CB GLN A 95 -8.220 5.011 3.670 1.00 0.13 C ATOM 1423 CG GLN A 95 -6.821 4.717 4.175 1.00 0.11 C ATOM 1424 CD GLN A 95 -6.314 5.758 5.142 1.00 0.14 C ATOM 1425 OE1 GLN A 95 -6.641 6.940 5.043 1.00 0.18 O ATOM 1426 NE2 GLN A 95 -5.528 5.312 6.096 1.00 0.13 N ATOM 0 H GLN A 95 -8.342 2.970 4.991 1.00 0.12 H new ATOM 0 HA GLN A 95 -9.352 5.670 5.388 1.00 0.14 H new ATOM 0 HB2 GLN A 95 -8.433 4.370 2.815 1.00 0.13 H new ATOM 0 HB3 GLN A 95 -8.263 6.041 3.315 1.00 0.13 H new ATOM 0 HG2 GLN A 95 -6.814 3.742 4.662 1.00 0.11 H new ATOM 0 HG3 GLN A 95 -6.140 4.654 3.326 1.00 0.11 H new ATOM 0 HE21 GLN A 95 -5.285 4.322 6.136 1.00 0.13 H new ATOM 0 HE22 GLN A 95 -5.161 5.956 6.797 1.00 0.13 H new ATOM 1435 N ILE A 96 -11.000 3.358 3.874 1.00 0.16 N ATOM 1436 CA ILE A 96 -12.164 2.962 3.105 1.00 0.19 C ATOM 1437 C ILE A 96 -13.467 3.394 3.772 1.00 0.24 C ATOM 1438 O ILE A 96 -13.626 3.305 4.989 1.00 0.25 O ATOM 1439 CB ILE A 96 -12.099 1.444 2.897 1.00 0.17 C ATOM 1440 CG1 ILE A 96 -10.779 1.126 2.220 1.00 0.15 C ATOM 1441 CG2 ILE A 96 -13.251 0.906 2.082 1.00 0.19 C ATOM 1442 CD1 ILE A 96 -10.648 1.690 0.818 1.00 0.19 C ATOM 0 H ILE A 96 -10.479 2.571 4.261 1.00 0.16 H new ATOM 0 HA ILE A 96 -12.154 3.466 2.139 1.00 0.19 H new ATOM 0 HB ILE A 96 -12.173 0.959 3.870 1.00 0.17 H new ATOM 0 HG12 ILE A 96 -9.966 1.515 2.833 1.00 0.15 H new ATOM 0 HG13 ILE A 96 -10.657 0.044 2.177 1.00 0.15 H new ATOM 0 HG21 ILE A 96 -13.146 -0.173 1.971 1.00 0.19 H new ATOM 0 HG22 ILE A 96 -14.190 1.129 2.588 1.00 0.19 H new ATOM 0 HG23 ILE A 96 -13.250 1.373 1.097 1.00 0.19 H new ATOM 0 HD11 ILE A 96 -9.676 1.418 0.406 1.00 0.19 H new ATOM 0 HD12 ILE A 96 -11.437 1.282 0.187 1.00 0.19 H new ATOM 0 HD13 ILE A 96 -10.736 2.776 0.853 1.00 0.19 H new ATOM 1454 N PRO A 97 -14.409 3.872 2.951 1.00 0.27 N ATOM 1455 CA PRO A 97 -15.644 4.526 3.400 1.00 0.33 C ATOM 1456 C PRO A 97 -16.705 3.564 3.929 1.00 0.35 C ATOM 1457 O PRO A 97 -17.561 3.091 3.178 1.00 0.36 O ATOM 1458 CB PRO A 97 -16.143 5.188 2.122 1.00 0.36 C ATOM 1459 CG PRO A 97 -15.692 4.260 1.059 1.00 0.33 C ATOM 1460 CD PRO A 97 -14.337 3.806 1.486 1.00 0.28 C ATOM 0 HA PRO A 97 -15.454 5.198 4.237 1.00 0.33 H new ATOM 0 HB2 PRO A 97 -17.227 5.301 2.124 1.00 0.36 H new ATOM 0 HB3 PRO A 97 -15.719 6.184 1.993 1.00 0.36 H new ATOM 0 HG2 PRO A 97 -16.375 3.417 0.956 1.00 0.33 H new ATOM 0 HG3 PRO A 97 -15.653 4.759 0.091 1.00 0.33 H new ATOM 0 HD2 PRO A 97 -14.122 2.795 1.138 1.00 0.28 H new ATOM 0 HD3 PRO A 97 -13.553 4.452 1.092 1.00 0.28 H new ATOM 1468 N GLY A 98 -16.656 3.274 5.214 1.00 0.36 N ATOM 1469 CA GLY A 98 -17.724 2.512 5.831 1.00 0.39 C ATOM 1470 C GLY A 98 -17.535 1.022 5.719 1.00 0.38 C ATOM 1471 O GLY A 98 -17.358 0.339 6.727 1.00 0.42 O ATOM 0 H GLY A 98 -15.901 3.549 5.843 1.00 0.36 H new ATOM 0 HA2 GLY A 98 -17.793 2.784 6.884 1.00 0.39 H new ATOM 0 HA3 GLY A 98 -18.672 2.787 5.368 1.00 0.39 H new ATOM 1475 N ILE A 99 -17.612 0.532 4.484 1.00 0.34 N ATOM 1476 CA ILE A 99 -17.396 -0.876 4.166 1.00 0.34 C ATOM 1477 C ILE A 99 -16.225 -1.438 4.941 1.00 0.37 C ATOM 1478 O ILE A 99 -16.415 -2.148 5.928 1.00 0.59 O ATOM 1479 CB ILE A 99 -17.158 -1.064 2.649 1.00 0.32 C ATOM 1480 CG1 ILE A 99 -16.674 0.253 2.031 1.00 0.39 C ATOM 1481 CG2 ILE A 99 -18.431 -1.542 1.967 1.00 0.34 C ATOM 1482 CD1 ILE A 99 -15.978 0.104 0.700 1.00 0.29 C ATOM 0 H ILE A 99 -17.828 1.107 3.669 1.00 0.34 H new ATOM 0 HA ILE A 99 -18.295 -1.420 4.455 1.00 0.34 H new ATOM 0 HB ILE A 99 -16.389 -1.823 2.502 1.00 0.32 H new ATOM 0 HG12 ILE A 99 -17.530 0.917 1.906 1.00 0.39 H new ATOM 0 HG13 ILE A 99 -15.993 0.739 2.730 1.00 0.39 H new ATOM 0 HG21 ILE A 99 -18.247 -1.669 0.900 1.00 0.34 H new ATOM 0 HG22 ILE A 99 -18.739 -2.494 2.398 1.00 0.34 H new ATOM 0 HG23 ILE A 99 -19.221 -0.805 2.113 1.00 0.34 H new ATOM 0 HD11 ILE A 99 -15.670 1.085 0.338 1.00 0.29 H new ATOM 0 HD12 ILE A 99 -15.100 -0.531 0.818 1.00 0.29 H new ATOM 0 HD13 ILE A 99 -16.660 -0.350 -0.019 1.00 0.29 H new ATOM 1494 N GLY A 100 -15.038 -1.059 4.513 1.00 0.26 N ATOM 1495 CA GLY A 100 -13.821 -1.496 5.150 1.00 0.28 C ATOM 1496 C GLY A 100 -13.816 -2.970 5.537 1.00 0.56 C ATOM 1497 O GLY A 100 -13.162 -3.316 6.551 1.00 1.33 O ATOM 1498 OXT GLY A 100 -14.482 -3.779 4.851 1.00 1.31 O ATOM 0 H GLY A 100 -14.894 -0.440 3.715 1.00 0.26 H new ATOM 0 HA2 GLY A 100 -12.983 -1.305 4.479 1.00 0.28 H new ATOM 0 HA3 GLY A 100 -13.656 -0.896 6.045 1.00 0.28 H new TER 1502 GLY A 100