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 : no HD1:sc= -3.38! X(o=-6.6!,f=-6.5) USER MOD Set 1.2: A 91 HIS : no HD1:sc= -3.32! C(o=-6.6!,f=-7.6!) USER MOD Set 1.3: A 95 GLN : amide:sc= 0.1 X(o=-6.6,f=-7) USER MOD Set 2.1: A 75 SER OG : rot 180:sc= -0.104 USER MOD Set 2.2: A 76 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 45 THR OG1 : rot -110:sc= 0.824 USER MOD Set 3.2: A 46 HIS : no HD1:sc= -0.08 X(o=0.74,f=0.98) USER MOD Single : A 1 GLY N :NH3+ -178:sc= 1.21 (180deg=1.15) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 6:sc= 0.605 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0231 USER MOD Single : A 8 THR OG1 : rot -140:sc= -0.598 USER MOD Single : A 9 SER OG : rot 90:sc= 1.23 USER MOD Single : A 10 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.00897) 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= -2.8! C(o=-2.8!,f=-11!) USER MOD Single : A 23 THR OG1 : rot -32:sc= -0.389 USER MOD Single : A 25 LYS NZ :NH3+ -168:sc= -0.0229 (180deg=-0.252) USER MOD Single : A 30 GLN : amide:sc= -2.26! C(o=-2.3!,f=-5.4!) USER MOD Single : A 33 SER OG : rot 69:sc= 0.213 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot -46:sc= 0.581 USER MOD Single : A 40 THR OG1 : rot 8:sc= 0.858 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+ -169:sc= -0.0027 (180deg=-0.1) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot -146:sc= -2.58! USER MOD Single : A 65 HIS :FLIP no HD1:sc= -1.73 F(o=-3.1,f=-1.7) USER MOD Single : A 67 GLN :FLIP amide:sc= -3.02! C(o=-5!,f=-3!) USER MOD Single : A 68 THR OG1 : rot 95:sc= 0.0259 USER MOD Single : A 70 THR OG1 : rot -88:sc= 1.53 USER MOD Single : A 73 ASN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 77 THR OG1 : rot 180:sc=0.000885 USER MOD Single : A 84 THR OG1 : rot -160:sc= -0.771 USER MOD Single : A 86 HIS : no HD1:sc= -0.556 X(o=-0.56,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.113 12.091 -0.845 1.00 4.26 N ATOM 2 CA GLY A 1 -5.973 12.661 -1.907 1.00 3.40 C ATOM 3 C GLY A 1 -7.441 12.461 -1.613 1.00 2.51 C ATOM 4 O GLY A 1 -7.802 11.675 -0.734 1.00 2.92 O ATOM 0 H1 GLY A 1 -4.115 12.279 -1.068 1.00 4.26 H new ATOM 0 H2 GLY A 1 -5.352 12.529 0.068 1.00 4.26 H new ATOM 0 H3 GLY A 1 -5.267 11.064 -0.787 1.00 4.26 H new ATOM 0 HA2 GLY A 1 -5.765 13.726 -2.009 1.00 3.40 H new ATOM 0 HA3 GLY A 1 -5.727 12.195 -2.861 1.00 3.40 H new ATOM 10 N SER A 2 -8.289 13.170 -2.339 1.00 1.84 N ATOM 11 CA SER A 2 -9.724 13.054 -2.158 1.00 1.44 C ATOM 12 C SER A 2 -10.337 12.347 -3.361 1.00 1.14 C ATOM 13 O SER A 2 -10.583 12.958 -4.401 1.00 1.80 O ATOM 14 CB SER A 2 -10.351 14.438 -1.965 1.00 1.89 C ATOM 15 OG SER A 2 -11.719 14.339 -1.600 1.00 2.47 O ATOM 0 H SER A 2 -8.006 13.833 -3.061 1.00 1.84 H new ATOM 0 HA SER A 2 -9.925 12.464 -1.264 1.00 1.44 H new ATOM 0 HB2 SER A 2 -9.805 14.982 -1.194 1.00 1.89 H new ATOM 0 HB3 SER A 2 -10.259 15.013 -2.887 1.00 1.89 H new ATOM 0 HG SER A 2 -12.092 15.238 -1.482 1.00 2.47 H new ATOM 21 N THR A 3 -10.557 11.052 -3.221 1.00 0.93 N ATOM 22 CA THR A 3 -11.121 10.248 -4.289 1.00 0.78 C ATOM 23 C THR A 3 -11.813 9.015 -3.722 1.00 0.84 C ATOM 24 O THR A 3 -13.041 8.960 -3.665 1.00 1.82 O ATOM 25 CB THR A 3 -10.030 9.819 -5.296 1.00 0.67 C ATOM 26 OG1 THR A 3 -9.545 10.958 -6.016 1.00 0.74 O ATOM 27 CG2 THR A 3 -10.552 8.770 -6.269 1.00 0.97 C ATOM 0 H THR A 3 -10.351 10.531 -2.369 1.00 0.93 H new ATOM 0 HA THR A 3 -11.856 10.859 -4.813 1.00 0.78 H new ATOM 0 HB THR A 3 -9.210 9.376 -4.730 1.00 0.67 H new ATOM 0 HG1 THR A 3 -9.950 11.772 -5.651 1.00 0.74 H new ATOM 0 HG21 THR A 3 -9.759 8.491 -6.963 1.00 0.97 H new ATOM 0 HG22 THR A 3 -10.876 7.889 -5.715 1.00 0.97 H new ATOM 0 HG23 THR A 3 -11.395 9.178 -6.826 1.00 0.97 H new ATOM 35 N ALA A 4 -11.005 8.047 -3.290 1.00 0.63 N ATOM 36 CA ALA A 4 -11.480 6.776 -2.738 1.00 0.52 C ATOM 37 C ALA A 4 -12.223 5.918 -3.762 1.00 0.42 C ATOM 38 O ALA A 4 -11.804 4.799 -4.022 1.00 0.34 O ATOM 39 CB ALA A 4 -12.335 7.005 -1.497 1.00 0.61 C ATOM 0 H ALA A 4 -9.988 8.124 -3.313 1.00 0.63 H new ATOM 0 HA ALA A 4 -10.591 6.214 -2.452 1.00 0.52 H new ATOM 0 HB1 ALA A 4 -12.675 6.045 -1.107 1.00 0.61 H new ATOM 0 HB2 ALA A 4 -11.744 7.517 -0.737 1.00 0.61 H new ATOM 0 HB3 ALA A 4 -13.198 7.617 -1.758 1.00 0.61 H new ATOM 45 N THR A 5 -13.303 6.453 -4.340 1.00 0.48 N ATOM 46 CA THR A 5 -14.184 5.731 -5.277 1.00 0.48 C ATOM 47 C THR A 5 -13.422 4.861 -6.276 1.00 0.39 C ATOM 48 O THR A 5 -13.897 3.798 -6.665 1.00 0.42 O ATOM 49 CB THR A 5 -15.062 6.734 -6.047 1.00 0.58 C ATOM 50 OG1 THR A 5 -15.664 7.654 -5.126 1.00 0.70 O ATOM 51 CG2 THR A 5 -16.149 6.022 -6.838 1.00 0.66 C ATOM 0 H THR A 5 -13.598 7.414 -4.171 1.00 0.48 H new ATOM 0 HA THR A 5 -14.797 5.064 -4.672 1.00 0.48 H new ATOM 0 HB THR A 5 -14.426 7.273 -6.749 1.00 0.58 H new ATOM 0 HG1 THR A 5 -16.221 8.292 -5.618 1.00 0.70 H new ATOM 0 HG21 THR A 5 -16.752 6.757 -7.371 1.00 0.66 H new ATOM 0 HG22 THR A 5 -15.690 5.341 -7.555 1.00 0.66 H new ATOM 0 HG23 THR A 5 -16.784 5.457 -6.156 1.00 0.66 H new ATOM 59 N LEU A 6 -12.245 5.310 -6.664 1.00 0.30 N ATOM 60 CA LEU A 6 -11.378 4.553 -7.552 1.00 0.23 C ATOM 61 C LEU A 6 -11.104 3.155 -6.999 1.00 0.22 C ATOM 62 O LEU A 6 -11.417 2.150 -7.637 1.00 0.31 O ATOM 63 CB LEU A 6 -10.070 5.319 -7.737 1.00 0.21 C ATOM 64 CG LEU A 6 -8.893 4.514 -8.291 1.00 0.23 C ATOM 65 CD1 LEU A 6 -9.229 3.917 -9.647 1.00 0.29 C ATOM 66 CD2 LEU A 6 -7.666 5.400 -8.390 1.00 0.29 C ATOM 0 H LEU A 6 -11.861 6.209 -6.374 1.00 0.30 H new ATOM 0 HA LEU A 6 -11.875 4.431 -8.515 1.00 0.23 H new ATOM 0 HB2 LEU A 6 -10.256 6.160 -8.405 1.00 0.21 H new ATOM 0 HB3 LEU A 6 -9.777 5.736 -6.774 1.00 0.21 H new ATOM 0 HG LEU A 6 -8.685 3.691 -7.608 1.00 0.23 H new ATOM 0 HD11 LEU A 6 -8.375 3.350 -10.017 1.00 0.29 H new ATOM 0 HD12 LEU A 6 -10.089 3.255 -9.550 1.00 0.29 H new ATOM 0 HD13 LEU A 6 -9.465 4.717 -10.349 1.00 0.29 H new ATOM 0 HD21 LEU A 6 -6.831 4.822 -8.785 1.00 0.29 H new ATOM 0 HD22 LEU A 6 -7.875 6.237 -9.056 1.00 0.29 H new ATOM 0 HD23 LEU A 6 -7.410 5.778 -7.400 1.00 0.29 H new ATOM 78 N LEU A 7 -10.530 3.098 -5.811 1.00 0.16 N ATOM 79 CA LEU A 7 -10.210 1.826 -5.187 1.00 0.15 C ATOM 80 C LEU A 7 -11.384 1.318 -4.382 1.00 0.20 C ATOM 81 O LEU A 7 -11.614 0.129 -4.288 1.00 0.22 O ATOM 82 CB LEU A 7 -8.998 1.971 -4.278 1.00 0.14 C ATOM 83 CG LEU A 7 -7.869 0.984 -4.561 1.00 0.15 C ATOM 84 CD1 LEU A 7 -8.319 -0.413 -4.181 1.00 0.17 C ATOM 85 CD2 LEU A 7 -7.469 1.031 -6.027 1.00 0.19 C ATOM 0 H LEU A 7 -10.276 3.917 -5.259 1.00 0.16 H new ATOM 0 HA LEU A 7 -9.984 1.110 -5.977 1.00 0.15 H new ATOM 0 HB2 LEU A 7 -8.609 2.985 -4.373 1.00 0.14 H new ATOM 0 HB3 LEU A 7 -9.319 1.848 -3.244 1.00 0.14 H new ATOM 0 HG LEU A 7 -6.998 1.259 -3.966 1.00 0.15 H new ATOM 0 HD11 LEU A 7 -7.515 -1.121 -4.382 1.00 0.17 H new ATOM 0 HD12 LEU A 7 -8.569 -0.439 -3.120 1.00 0.17 H new ATOM 0 HD13 LEU A 7 -9.197 -0.685 -4.767 1.00 0.17 H new ATOM 0 HD21 LEU A 7 -6.663 0.320 -6.207 1.00 0.19 H new ATOM 0 HD22 LEU A 7 -8.327 0.771 -6.647 1.00 0.19 H new ATOM 0 HD23 LEU A 7 -7.130 2.036 -6.280 1.00 0.19 H new ATOM 97 N THR A 8 -12.126 2.238 -3.815 1.00 0.24 N ATOM 98 CA THR A 8 -13.276 1.918 -2.979 1.00 0.31 C ATOM 99 C THR A 8 -14.282 1.047 -3.733 1.00 0.35 C ATOM 100 O THR A 8 -14.908 0.158 -3.154 1.00 0.38 O ATOM 101 CB THR A 8 -13.933 3.217 -2.488 1.00 0.36 C ATOM 102 OG1 THR A 8 -13.119 3.806 -1.466 1.00 0.38 O ATOM 103 CG2 THR A 8 -15.343 2.994 -1.965 1.00 0.45 C ATOM 0 H THR A 8 -11.955 3.238 -3.916 1.00 0.24 H new ATOM 0 HA THR A 8 -12.934 1.346 -2.117 1.00 0.31 H new ATOM 0 HB THR A 8 -14.012 3.890 -3.342 1.00 0.36 H new ATOM 0 HG1 THR A 8 -13.693 4.168 -0.759 1.00 0.38 H new ATOM 0 HG21 THR A 8 -15.761 3.943 -1.631 1.00 0.45 H new ATOM 0 HG22 THR A 8 -15.965 2.583 -2.760 1.00 0.45 H new ATOM 0 HG23 THR A 8 -15.315 2.295 -1.129 1.00 0.45 H new ATOM 111 N SER A 9 -14.390 1.279 -5.033 1.00 0.36 N ATOM 112 CA SER A 9 -15.246 0.477 -5.888 1.00 0.42 C ATOM 113 C SER A 9 -14.703 -0.956 -6.010 1.00 0.39 C ATOM 114 O SER A 9 -15.442 -1.891 -6.320 1.00 0.43 O ATOM 115 CB SER A 9 -15.362 1.156 -7.251 1.00 0.49 C ATOM 116 OG SER A 9 -16.115 2.354 -7.155 1.00 1.16 O ATOM 0 H SER A 9 -13.890 2.023 -5.520 1.00 0.36 H new ATOM 0 HA SER A 9 -16.241 0.402 -5.449 1.00 0.42 H new ATOM 0 HB2 SER A 9 -14.367 1.377 -7.638 1.00 0.49 H new ATOM 0 HB3 SER A 9 -15.837 0.478 -7.960 1.00 0.49 H new ATOM 0 HG SER A 9 -15.514 3.104 -6.965 1.00 1.16 H new ATOM 122 N LYS A 10 -13.408 -1.115 -5.747 1.00 0.33 N ATOM 123 CA LYS A 10 -12.779 -2.426 -5.662 1.00 0.31 C ATOM 124 C LYS A 10 -13.190 -3.085 -4.354 1.00 0.28 C ATOM 125 O LYS A 10 -13.799 -4.151 -4.353 1.00 0.29 O ATOM 126 CB LYS A 10 -11.241 -2.289 -5.706 1.00 0.27 C ATOM 127 CG LYS A 10 -10.452 -3.544 -6.107 1.00 0.34 C ATOM 128 CD LYS A 10 -11.255 -4.822 -5.981 1.00 0.75 C ATOM 129 CE LYS A 10 -11.965 -5.200 -7.270 1.00 0.63 C ATOM 130 NZ LYS A 10 -11.029 -5.772 -8.276 1.00 0.77 N ATOM 0 H LYS A 10 -12.767 -0.338 -5.587 1.00 0.33 H new ATOM 0 HA LYS A 10 -13.100 -3.034 -6.508 1.00 0.31 H new ATOM 0 HB2 LYS A 10 -10.990 -1.491 -6.404 1.00 0.27 H new ATOM 0 HB3 LYS A 10 -10.899 -1.971 -4.721 1.00 0.27 H new ATOM 0 HG2 LYS A 10 -10.112 -3.437 -7.137 1.00 0.34 H new ATOM 0 HG3 LYS A 10 -9.561 -3.620 -5.483 1.00 0.34 H new ATOM 0 HD2 LYS A 10 -10.592 -5.635 -5.685 1.00 0.75 H new ATOM 0 HD3 LYS A 10 -11.992 -4.706 -5.186 1.00 0.75 H new ATOM 0 HE2 LYS A 10 -12.750 -5.924 -7.052 1.00 0.63 H new ATOM 0 HE3 LYS A 10 -12.452 -4.319 -7.688 1.00 0.63 H new ATOM 0 HZ1 LYS A 10 -11.380 -5.567 -9.233 1.00 0.77 H new ATOM 0 HZ2 LYS A 10 -10.087 -5.348 -8.154 1.00 0.77 H new ATOM 0 HZ3 LYS A 10 -10.965 -6.802 -8.144 1.00 0.77 H new ATOM 144 N LEU A 11 -12.872 -2.421 -3.247 1.00 0.24 N ATOM 145 CA LEU A 11 -13.091 -2.984 -1.912 1.00 0.23 C ATOM 146 C LEU A 11 -14.550 -3.327 -1.688 1.00 0.27 C ATOM 147 O LEU A 11 -14.870 -4.208 -0.895 1.00 0.28 O ATOM 148 CB LEU A 11 -12.614 -2.032 -0.811 1.00 0.21 C ATOM 149 CG LEU A 11 -11.119 -1.717 -0.814 1.00 0.17 C ATOM 150 CD1 LEU A 11 -10.344 -2.901 -1.346 1.00 0.16 C ATOM 151 CD2 LEU A 11 -10.823 -0.485 -1.639 1.00 0.19 C ATOM 0 H LEU A 11 -12.460 -1.488 -3.245 1.00 0.24 H new ATOM 0 HA LEU A 11 -12.502 -3.899 -1.860 1.00 0.23 H new ATOM 0 HB2 LEU A 11 -13.165 -1.096 -0.901 1.00 0.21 H new ATOM 0 HB3 LEU A 11 -12.874 -2.463 0.156 1.00 0.21 H new ATOM 0 HG LEU A 11 -10.810 -1.517 0.212 1.00 0.17 H new ATOM 0 HD11 LEU A 11 -9.279 -2.669 -1.345 1.00 0.16 H new ATOM 0 HD12 LEU A 11 -10.527 -3.769 -0.713 1.00 0.16 H new ATOM 0 HD13 LEU A 11 -10.667 -3.120 -2.364 1.00 0.16 H new ATOM 0 HD21 LEU A 11 -9.752 -0.285 -1.623 1.00 0.19 H new ATOM 0 HD22 LEU A 11 -11.146 -0.649 -2.667 1.00 0.19 H new ATOM 0 HD23 LEU A 11 -11.358 0.369 -1.223 1.00 0.19 H new ATOM 163 N ALA A 12 -15.421 -2.627 -2.389 1.00 0.30 N ATOM 164 CA ALA A 12 -16.850 -2.911 -2.358 1.00 0.35 C ATOM 165 C ALA A 12 -17.124 -4.375 -2.690 1.00 0.36 C ATOM 166 O ALA A 12 -18.050 -4.987 -2.158 1.00 0.40 O ATOM 167 CB ALA A 12 -17.565 -2.014 -3.352 1.00 0.38 C ATOM 0 H ALA A 12 -15.163 -1.848 -2.995 1.00 0.30 H new ATOM 0 HA ALA A 12 -17.221 -2.716 -1.352 1.00 0.35 H new ATOM 0 HB1 ALA A 12 -18.634 -2.226 -3.330 1.00 0.38 H new ATOM 0 HB2 ALA A 12 -17.396 -0.970 -3.087 1.00 0.38 H new ATOM 0 HB3 ALA A 12 -17.179 -2.201 -4.354 1.00 0.38 H new ATOM 173 N GLY A 13 -16.294 -4.927 -3.562 1.00 0.35 N ATOM 174 CA GLY A 13 -16.462 -6.296 -3.997 1.00 0.37 C ATOM 175 C GLY A 13 -15.762 -7.294 -3.093 1.00 0.34 C ATOM 176 O GLY A 13 -15.881 -8.503 -3.291 1.00 0.38 O ATOM 0 H GLY A 13 -15.499 -4.444 -3.980 1.00 0.35 H new ATOM 0 HA2 GLY A 13 -17.526 -6.532 -4.035 1.00 0.37 H new ATOM 0 HA3 GLY A 13 -16.076 -6.399 -5.011 1.00 0.37 H new ATOM 180 N LEU A 14 -15.021 -6.799 -2.109 1.00 0.29 N ATOM 181 CA LEU A 14 -14.279 -7.661 -1.210 1.00 0.26 C ATOM 182 C LEU A 14 -14.823 -7.630 0.190 1.00 0.26 C ATOM 183 O LEU A 14 -15.716 -6.856 0.534 1.00 0.29 O ATOM 184 CB LEU A 14 -12.826 -7.231 -1.110 1.00 0.23 C ATOM 185 CG LEU A 14 -11.963 -7.433 -2.338 1.00 0.24 C ATOM 186 CD1 LEU A 14 -12.498 -8.563 -3.197 1.00 0.28 C ATOM 187 CD2 LEU A 14 -11.858 -6.138 -3.090 1.00 0.24 C ATOM 0 H LEU A 14 -14.921 -5.802 -1.917 1.00 0.29 H new ATOM 0 HA LEU A 14 -14.371 -8.662 -1.631 1.00 0.26 H new ATOM 0 HB2 LEU A 14 -12.803 -6.173 -0.850 1.00 0.23 H new ATOM 0 HB3 LEU A 14 -12.369 -7.772 -0.282 1.00 0.23 H new ATOM 0 HG LEU A 14 -10.958 -7.729 -2.036 1.00 0.24 H new ATOM 0 HD11 LEU A 14 -11.861 -8.688 -4.072 1.00 0.28 H new ATOM 0 HD12 LEU A 14 -12.506 -9.487 -2.619 1.00 0.28 H new ATOM 0 HD13 LEU A 14 -13.513 -8.327 -3.518 1.00 0.28 H new ATOM 0 HD21 LEU A 14 -11.237 -6.280 -3.975 1.00 0.24 H new ATOM 0 HD22 LEU A 14 -12.853 -5.812 -3.393 1.00 0.24 H new ATOM 0 HD23 LEU A 14 -11.408 -5.380 -2.449 1.00 0.24 H new ATOM 199 N THR A 15 -14.243 -8.492 0.987 1.00 0.25 N ATOM 200 CA THR A 15 -14.390 -8.460 2.418 1.00 0.26 C ATOM 201 C THR A 15 -13.120 -7.847 2.966 1.00 0.24 C ATOM 202 O THR A 15 -12.150 -7.765 2.221 1.00 0.21 O ATOM 203 CB THR A 15 -14.562 -9.882 2.976 1.00 0.28 C ATOM 204 OG1 THR A 15 -13.329 -10.610 2.846 1.00 0.27 O ATOM 205 CG2 THR A 15 -15.654 -10.615 2.212 1.00 0.31 C ATOM 0 H THR A 15 -13.646 -9.248 0.653 1.00 0.25 H new ATOM 0 HA THR A 15 -15.271 -7.885 2.704 1.00 0.26 H new ATOM 0 HB THR A 15 -14.839 -9.812 4.028 1.00 0.28 H new ATOM 0 HG1 THR A 15 -13.444 -11.515 3.205 1.00 0.27 H new ATOM 0 HG21 THR A 15 -15.768 -11.621 2.615 1.00 0.31 H new ATOM 0 HG22 THR A 15 -16.595 -10.075 2.314 1.00 0.31 H new ATOM 0 HG23 THR A 15 -15.383 -10.675 1.158 1.00 0.31 H new ATOM 213 N ALA A 16 -13.095 -7.431 4.223 1.00 0.26 N ATOM 214 CA ALA A 16 -11.903 -6.785 4.785 1.00 0.26 C ATOM 215 C ALA A 16 -10.629 -7.567 4.455 1.00 0.23 C ATOM 216 O ALA A 16 -9.573 -6.987 4.208 1.00 0.23 O ATOM 217 CB ALA A 16 -12.048 -6.623 6.289 1.00 0.31 C ATOM 0 H ALA A 16 -13.875 -7.525 4.874 1.00 0.26 H new ATOM 0 HA ALA A 16 -11.815 -5.799 4.328 1.00 0.26 H new ATOM 0 HB1 ALA A 16 -11.156 -6.142 6.691 1.00 0.31 H new ATOM 0 HB2 ALA A 16 -12.921 -6.007 6.506 1.00 0.31 H new ATOM 0 HB3 ALA A 16 -12.171 -7.603 6.750 1.00 0.31 H new ATOM 223 N THR A 17 -10.749 -8.886 4.402 1.00 0.24 N ATOM 224 CA THR A 17 -9.617 -9.739 4.117 1.00 0.24 C ATOM 225 C THR A 17 -9.229 -9.717 2.633 1.00 0.22 C ATOM 226 O THR A 17 -8.051 -9.764 2.298 1.00 0.28 O ATOM 227 CB THR A 17 -9.905 -11.180 4.562 1.00 0.27 C ATOM 228 OG1 THR A 17 -10.171 -11.213 5.973 1.00 0.34 O ATOM 229 CG2 THR A 17 -8.736 -12.084 4.234 1.00 0.30 C ATOM 0 H THR A 17 -11.625 -9.385 4.554 1.00 0.24 H new ATOM 0 HA THR A 17 -8.772 -9.346 4.683 1.00 0.24 H new ATOM 0 HB THR A 17 -10.782 -11.540 4.023 1.00 0.27 H new ATOM 0 HG1 THR A 17 -10.356 -12.135 6.250 1.00 0.34 H new ATOM 0 HG21 THR A 17 -8.960 -13.100 4.557 1.00 0.30 H new ATOM 0 HG22 THR A 17 -8.560 -12.076 3.158 1.00 0.30 H new ATOM 0 HG23 THR A 17 -7.844 -11.727 4.750 1.00 0.30 H new ATOM 237 N GLU A 18 -10.193 -9.663 1.735 1.00 0.20 N ATOM 238 CA GLU A 18 -9.878 -9.551 0.337 1.00 0.19 C ATOM 239 C GLU A 18 -9.499 -8.118 -0.015 1.00 0.17 C ATOM 240 O GLU A 18 -8.734 -7.876 -0.941 1.00 0.16 O ATOM 241 CB GLU A 18 -11.058 -10.015 -0.484 1.00 0.23 C ATOM 242 CG GLU A 18 -11.408 -11.472 -0.295 1.00 0.27 C ATOM 243 CD GLU A 18 -12.547 -11.904 -1.188 1.00 0.33 C ATOM 244 OE1 GLU A 18 -12.288 -12.241 -2.364 1.00 0.47 O ATOM 245 OE2 GLU A 18 -13.704 -11.921 -0.717 1.00 0.43 O ATOM 0 H GLU A 18 -11.189 -9.695 1.952 1.00 0.20 H new ATOM 0 HA GLU A 18 -9.020 -10.185 0.111 1.00 0.19 H new ATOM 0 HB2 GLU A 18 -11.926 -9.408 -0.227 1.00 0.23 H new ATOM 0 HB3 GLU A 18 -10.845 -9.838 -1.538 1.00 0.23 H new ATOM 0 HG2 GLU A 18 -10.531 -12.085 -0.504 1.00 0.27 H new ATOM 0 HG3 GLU A 18 -11.678 -11.647 0.746 1.00 0.27 H new ATOM 252 N GLN A 19 -10.041 -7.174 0.738 1.00 0.16 N ATOM 253 CA GLN A 19 -9.705 -5.770 0.579 1.00 0.16 C ATOM 254 C GLN A 19 -8.259 -5.534 0.943 1.00 0.15 C ATOM 255 O GLN A 19 -7.524 -4.843 0.240 1.00 0.17 O ATOM 256 CB GLN A 19 -10.594 -4.928 1.476 1.00 0.18 C ATOM 257 CG GLN A 19 -12.054 -5.063 1.143 1.00 0.20 C ATOM 258 CD GLN A 19 -12.956 -4.373 2.131 1.00 0.23 C ATOM 259 OE1 GLN A 19 -12.621 -4.220 3.300 1.00 0.25 O ATOM 260 NE2 GLN A 19 -14.120 -3.980 1.667 1.00 0.24 N ATOM 0 H GLN A 19 -10.723 -7.359 1.473 1.00 0.16 H new ATOM 0 HA GLN A 19 -9.861 -5.487 -0.462 1.00 0.16 H new ATOM 0 HB2 GLN A 19 -10.435 -5.219 2.514 1.00 0.18 H new ATOM 0 HB3 GLN A 19 -10.302 -3.881 1.390 1.00 0.18 H new ATOM 0 HG2 GLN A 19 -12.233 -4.652 0.150 1.00 0.20 H new ATOM 0 HG3 GLN A 19 -12.314 -6.121 1.101 1.00 0.20 H new ATOM 0 HE21 GLN A 19 -14.354 -4.129 0.686 1.00 0.24 H new ATOM 0 HE22 GLN A 19 -14.790 -3.526 2.288 1.00 0.24 H new ATOM 269 N ARG A 20 -7.859 -6.112 2.055 1.00 0.18 N ATOM 270 CA ARG A 20 -6.481 -6.040 2.474 1.00 0.22 C ATOM 271 C ARG A 20 -5.604 -6.765 1.470 1.00 0.18 C ATOM 272 O ARG A 20 -4.462 -6.395 1.246 1.00 0.24 O ATOM 273 CB ARG A 20 -6.336 -6.626 3.857 1.00 0.38 C ATOM 274 CG ARG A 20 -6.461 -8.102 3.868 1.00 0.64 C ATOM 275 CD ARG A 20 -6.514 -8.666 5.279 1.00 0.46 C ATOM 276 NE ARG A 20 -5.397 -8.221 6.118 1.00 0.96 N ATOM 277 CZ ARG A 20 -5.075 -8.789 7.283 1.00 1.11 C ATOM 278 NH1 ARG A 20 -5.717 -9.875 7.696 1.00 0.94 N ATOM 279 NH2 ARG A 20 -4.109 -8.284 8.040 1.00 1.77 N ATOM 0 H ARG A 20 -8.469 -6.636 2.683 1.00 0.18 H new ATOM 0 HA ARG A 20 -6.161 -4.999 2.515 1.00 0.22 H new ATOM 0 HB2 ARG A 20 -5.366 -6.344 4.267 1.00 0.38 H new ATOM 0 HB3 ARG A 20 -7.095 -6.196 4.511 1.00 0.38 H new ATOM 0 HG2 ARG A 20 -7.363 -8.392 3.329 1.00 0.64 H new ATOM 0 HG3 ARG A 20 -5.617 -8.540 3.336 1.00 0.64 H new ATOM 0 HD2 ARG A 20 -7.453 -8.370 5.747 1.00 0.46 H new ATOM 0 HD3 ARG A 20 -6.512 -9.755 5.229 1.00 0.46 H new ATOM 0 HE ARG A 20 -4.835 -7.434 5.794 1.00 0.96 H new ATOM 0 HH11 ARG A 20 -6.458 -10.278 7.123 1.00 0.94 H new ATOM 0 HH12 ARG A 20 -5.469 -10.307 8.586 1.00 0.94 H new ATOM 0 HH21 ARG A 20 -3.603 -7.453 7.734 1.00 1.77 H new ATOM 0 HH22 ARG A 20 -3.872 -8.727 8.928 1.00 1.77 H new ATOM 293 N ALA A 21 -6.179 -7.781 0.850 1.00 0.19 N ATOM 294 CA ALA A 21 -5.479 -8.589 -0.148 1.00 0.19 C ATOM 295 C ALA A 21 -5.237 -7.838 -1.452 1.00 0.16 C ATOM 296 O ALA A 21 -4.135 -7.883 -2.000 1.00 0.19 O ATOM 297 CB ALA A 21 -6.248 -9.871 -0.424 1.00 0.21 C ATOM 0 H ALA A 21 -7.141 -8.073 1.020 1.00 0.19 H new ATOM 0 HA ALA A 21 -4.502 -8.828 0.272 1.00 0.19 H new ATOM 0 HB1 ALA A 21 -5.715 -10.462 -1.169 1.00 0.21 H new ATOM 0 HB2 ALA A 21 -6.340 -10.446 0.498 1.00 0.21 H new ATOM 0 HB3 ALA A 21 -7.242 -9.626 -0.799 1.00 0.21 H new ATOM 303 N VAL A 22 -6.257 -7.149 -1.946 1.00 0.12 N ATOM 304 CA VAL A 22 -6.166 -6.492 -3.247 1.00 0.12 C ATOM 305 C VAL A 22 -5.111 -5.396 -3.253 1.00 0.08 C ATOM 306 O VAL A 22 -4.377 -5.247 -4.226 1.00 0.10 O ATOM 307 CB VAL A 22 -7.519 -5.910 -3.730 1.00 0.15 C ATOM 308 CG1 VAL A 22 -8.477 -7.017 -4.136 1.00 0.19 C ATOM 309 CG2 VAL A 22 -8.152 -5.038 -2.661 1.00 0.16 C ATOM 0 H VAL A 22 -7.152 -7.030 -1.471 1.00 0.12 H new ATOM 0 HA VAL A 22 -5.873 -7.276 -3.945 1.00 0.12 H new ATOM 0 HB VAL A 22 -7.315 -5.292 -4.604 1.00 0.15 H new ATOM 0 HG11 VAL A 22 -9.418 -6.580 -4.470 1.00 0.19 H new ATOM 0 HG12 VAL A 22 -8.039 -7.598 -4.947 1.00 0.19 H new ATOM 0 HG13 VAL A 22 -8.663 -7.668 -3.282 1.00 0.19 H new ATOM 0 HG21 VAL A 22 -9.100 -4.643 -3.027 1.00 0.16 H new ATOM 0 HG22 VAL A 22 -8.329 -5.632 -1.764 1.00 0.16 H new ATOM 0 HG23 VAL A 22 -7.483 -4.211 -2.422 1.00 0.16 H new ATOM 319 N THR A 23 -5.009 -4.627 -2.183 1.00 0.06 N ATOM 320 CA THR A 23 -3.963 -3.629 -2.129 1.00 0.04 C ATOM 321 C THR A 23 -2.742 -4.123 -1.397 1.00 0.05 C ATOM 322 O THR A 23 -1.737 -3.450 -1.392 1.00 0.11 O ATOM 323 CB THR A 23 -4.413 -2.284 -1.574 1.00 0.06 C ATOM 324 OG1 THR A 23 -3.297 -1.396 -1.468 1.00 0.09 O ATOM 325 CG2 THR A 23 -5.098 -2.418 -0.233 1.00 0.05 C ATOM 0 H THR A 23 -5.618 -4.672 -1.366 1.00 0.06 H new ATOM 0 HA THR A 23 -3.696 -3.456 -3.172 1.00 0.04 H new ATOM 0 HB THR A 23 -5.142 -1.873 -2.273 1.00 0.06 H new ATOM 0 HG1 THR A 23 -2.487 -1.911 -1.270 1.00 0.09 H new ATOM 0 HG21 THR A 23 -5.400 -1.432 0.121 1.00 0.05 H new ATOM 0 HG22 THR A 23 -5.978 -3.052 -0.336 1.00 0.05 H new ATOM 0 HG23 THR A 23 -4.410 -2.866 0.484 1.00 0.05 H new ATOM 333 N ARG A 24 -2.802 -5.306 -0.805 1.00 0.04 N ATOM 334 CA ARG A 24 -1.574 -5.985 -0.405 1.00 0.05 C ATOM 335 C ARG A 24 -0.810 -6.285 -1.675 1.00 0.08 C ATOM 336 O ARG A 24 0.398 -6.494 -1.678 1.00 0.17 O ATOM 337 CB ARG A 24 -1.879 -7.275 0.355 1.00 0.06 C ATOM 338 CG ARG A 24 -0.655 -8.113 0.669 1.00 0.17 C ATOM 339 CD ARG A 24 -1.008 -9.584 0.778 1.00 0.27 C ATOM 340 NE ARG A 24 0.154 -10.408 1.108 1.00 1.17 N ATOM 341 CZ ARG A 24 0.099 -11.713 1.372 1.00 1.52 C ATOM 342 NH1 ARG A 24 -1.065 -12.353 1.380 1.00 1.37 N ATOM 343 NH2 ARG A 24 1.215 -12.379 1.632 1.00 2.38 N ATOM 0 H ARG A 24 -3.664 -5.808 -0.594 1.00 0.04 H new ATOM 0 HA ARG A 24 -0.990 -5.356 0.267 1.00 0.05 H new ATOM 0 HB2 ARG A 24 -2.383 -7.024 1.288 1.00 0.06 H new ATOM 0 HB3 ARG A 24 -2.575 -7.874 -0.232 1.00 0.06 H new ATOM 0 HG2 ARG A 24 0.094 -7.973 -0.111 1.00 0.17 H new ATOM 0 HG3 ARG A 24 -0.209 -7.773 1.604 1.00 0.17 H new ATOM 0 HD2 ARG A 24 -1.774 -9.716 1.542 1.00 0.27 H new ATOM 0 HD3 ARG A 24 -1.436 -9.924 -0.165 1.00 0.27 H new ATOM 0 HE ARG A 24 1.067 -9.954 1.138 1.00 1.17 H new ATOM 0 HH11 ARG A 24 -1.927 -11.845 1.183 1.00 1.37 H new ATOM 0 HH12 ARG A 24 -1.096 -13.352 1.583 1.00 1.37 H new ATOM 0 HH21 ARG A 24 2.112 -11.893 1.630 1.00 2.38 H new ATOM 0 HH22 ARG A 24 1.177 -13.378 1.835 1.00 2.38 H new ATOM 357 N LYS A 25 -1.564 -6.253 -2.756 1.00 0.05 N ATOM 358 CA LYS A 25 -1.057 -6.416 -4.077 1.00 0.08 C ATOM 359 C LYS A 25 -0.779 -5.032 -4.684 1.00 0.07 C ATOM 360 O LYS A 25 0.207 -4.847 -5.394 1.00 0.11 O ATOM 361 CB LYS A 25 -2.102 -7.212 -4.870 1.00 0.12 C ATOM 362 CG LYS A 25 -2.176 -6.901 -6.351 1.00 0.22 C ATOM 363 CD LYS A 25 -0.887 -7.244 -7.082 1.00 0.50 C ATOM 364 CE LYS A 25 -0.961 -6.855 -8.549 1.00 0.68 C ATOM 365 NZ LYS A 25 -2.099 -7.515 -9.242 1.00 1.33 N ATOM 0 H LYS A 25 -2.573 -6.108 -2.724 1.00 0.05 H new ATOM 0 HA LYS A 25 -0.114 -6.963 -4.094 1.00 0.08 H new ATOM 0 HB2 LYS A 25 -1.891 -8.275 -4.750 1.00 0.12 H new ATOM 0 HB3 LYS A 25 -3.082 -7.030 -4.429 1.00 0.12 H new ATOM 0 HG2 LYS A 25 -3.001 -7.457 -6.795 1.00 0.22 H new ATOM 0 HG3 LYS A 25 -2.396 -5.842 -6.486 1.00 0.22 H new ATOM 0 HD2 LYS A 25 -0.051 -6.729 -6.609 1.00 0.50 H new ATOM 0 HD3 LYS A 25 -0.692 -8.313 -6.997 1.00 0.50 H new ATOM 0 HE2 LYS A 25 -1.063 -5.773 -8.633 1.00 0.68 H new ATOM 0 HE3 LYS A 25 -0.028 -7.126 -9.044 1.00 0.68 H new ATOM 0 HZ1 LYS A 25 -1.999 -7.390 -10.270 1.00 1.33 H new ATOM 0 HZ2 LYS A 25 -2.102 -8.530 -9.015 1.00 1.33 H new ATOM 0 HZ3 LYS A 25 -2.993 -7.087 -8.927 1.00 1.33 H new ATOM 379 N LEU A 26 -1.638 -4.048 -4.378 1.00 0.04 N ATOM 380 CA LEU A 26 -1.471 -2.691 -4.899 1.00 0.04 C ATOM 381 C LEU A 26 -0.287 -1.970 -4.249 1.00 0.04 C ATOM 382 O LEU A 26 0.575 -1.468 -4.960 1.00 0.04 O ATOM 383 CB LEU A 26 -2.780 -1.897 -4.740 1.00 0.04 C ATOM 384 CG LEU A 26 -2.758 -0.420 -5.145 1.00 0.04 C ATOM 385 CD1 LEU A 26 -2.227 0.415 -3.998 1.00 0.05 C ATOM 386 CD2 LEU A 26 -1.956 -0.201 -6.417 1.00 0.04 C ATOM 0 H LEU A 26 -2.451 -4.170 -3.774 1.00 0.04 H new ATOM 0 HA LEU A 26 -1.241 -2.762 -5.962 1.00 0.04 H new ATOM 0 HB2 LEU A 26 -3.551 -2.396 -5.327 1.00 0.04 H new ATOM 0 HB3 LEU A 26 -3.086 -1.956 -3.695 1.00 0.04 H new ATOM 0 HG LEU A 26 -3.778 -0.103 -5.363 1.00 0.04 H new ATOM 0 HD11 LEU A 26 -2.212 1.465 -4.289 1.00 0.05 H new ATOM 0 HD12 LEU A 26 -2.871 0.288 -3.127 1.00 0.05 H new ATOM 0 HD13 LEU A 26 -1.215 0.093 -3.751 1.00 0.05 H new ATOM 0 HD21 LEU A 26 -1.963 0.858 -6.673 1.00 0.04 H new ATOM 0 HD22 LEU A 26 -0.929 -0.530 -6.261 1.00 0.04 H new ATOM 0 HD23 LEU A 26 -2.401 -0.774 -7.231 1.00 0.04 H new ATOM 398 N VAL A 27 -0.234 -1.910 -2.914 1.00 0.04 N ATOM 399 CA VAL A 27 0.885 -1.244 -2.237 1.00 0.04 C ATOM 400 C VAL A 27 2.190 -1.881 -2.695 1.00 0.05 C ATOM 401 O VAL A 27 3.203 -1.216 -2.899 1.00 0.05 O ATOM 402 CB VAL A 27 0.797 -1.302 -0.688 1.00 0.05 C ATOM 403 CG1 VAL A 27 0.619 -2.719 -0.197 1.00 0.07 C ATOM 404 CG2 VAL A 27 2.045 -0.703 -0.056 1.00 0.05 C ATOM 0 H VAL A 27 -0.938 -2.306 -2.291 1.00 0.04 H new ATOM 0 HA VAL A 27 0.841 -0.190 -2.510 1.00 0.04 H new ATOM 0 HB VAL A 27 -0.075 -0.719 -0.392 1.00 0.05 H new ATOM 0 HG11 VAL A 27 0.561 -2.722 0.891 1.00 0.07 H new ATOM 0 HG12 VAL A 27 -0.300 -3.135 -0.610 1.00 0.07 H new ATOM 0 HG13 VAL A 27 1.467 -3.324 -0.517 1.00 0.07 H new ATOM 0 HG21 VAL A 27 1.963 -0.753 1.030 1.00 0.05 H new ATOM 0 HG22 VAL A 27 2.922 -1.264 -0.380 1.00 0.05 H new ATOM 0 HG23 VAL A 27 2.145 0.338 -0.364 1.00 0.05 H new ATOM 414 N LEU A 28 2.104 -3.182 -2.884 1.00 0.05 N ATOM 415 CA LEU A 28 3.185 -3.982 -3.395 1.00 0.05 C ATOM 416 C LEU A 28 3.576 -3.499 -4.781 1.00 0.05 C ATOM 417 O LEU A 28 4.737 -3.226 -5.058 1.00 0.06 O ATOM 418 CB LEU A 28 2.705 -5.429 -3.448 1.00 0.06 C ATOM 419 CG LEU A 28 3.734 -6.505 -3.148 1.00 0.06 C ATOM 420 CD1 LEU A 28 4.492 -6.162 -1.889 1.00 0.07 C ATOM 421 CD2 LEU A 28 3.031 -7.843 -2.994 1.00 0.06 C ATOM 0 H LEU A 28 1.261 -3.719 -2.681 1.00 0.05 H new ATOM 0 HA LEU A 28 4.062 -3.901 -2.753 1.00 0.05 H new ATOM 0 HB2 LEU A 28 1.882 -5.540 -2.742 1.00 0.06 H new ATOM 0 HB3 LEU A 28 2.299 -5.616 -4.442 1.00 0.06 H new ATOM 0 HG LEU A 28 4.446 -6.566 -3.971 1.00 0.06 H new ATOM 0 HD11 LEU A 28 5.227 -6.940 -1.683 1.00 0.07 H new ATOM 0 HD12 LEU A 28 5.001 -5.207 -2.020 1.00 0.07 H new ATOM 0 HD13 LEU A 28 3.796 -6.091 -1.053 1.00 0.07 H new ATOM 0 HD21 LEU A 28 3.767 -8.618 -2.779 1.00 0.06 H new ATOM 0 HD22 LEU A 28 2.314 -7.785 -2.175 1.00 0.06 H new ATOM 0 HD23 LEU A 28 2.507 -8.087 -3.918 1.00 0.06 H new ATOM 433 N ASP A 29 2.575 -3.345 -5.622 1.00 0.04 N ATOM 434 CA ASP A 29 2.761 -2.950 -7.013 1.00 0.05 C ATOM 435 C ASP A 29 3.378 -1.571 -7.086 1.00 0.03 C ATOM 436 O ASP A 29 4.286 -1.312 -7.874 1.00 0.04 O ATOM 437 CB ASP A 29 1.417 -2.918 -7.721 1.00 0.07 C ATOM 438 CG ASP A 29 1.539 -2.599 -9.196 1.00 0.16 C ATOM 439 OD1 ASP A 29 1.942 -3.492 -9.967 1.00 0.31 O ATOM 440 OD2 ASP A 29 1.240 -1.452 -9.588 1.00 0.29 O ATOM 0 H ASP A 29 1.599 -3.490 -5.363 1.00 0.04 H new ATOM 0 HA ASP A 29 3.421 -3.673 -7.493 1.00 0.05 H new ATOM 0 HB2 ASP A 29 0.926 -3.884 -7.602 1.00 0.07 H new ATOM 0 HB3 ASP A 29 0.778 -2.174 -7.245 1.00 0.07 H new ATOM 445 N GLN A 30 2.858 -0.687 -6.259 1.00 0.03 N ATOM 446 CA GLN A 30 3.345 0.668 -6.172 1.00 0.03 C ATOM 447 C GLN A 30 4.779 0.691 -5.716 1.00 0.03 C ATOM 448 O GLN A 30 5.617 1.358 -6.311 1.00 0.04 O ATOM 449 CB GLN A 30 2.496 1.434 -5.192 1.00 0.03 C ATOM 450 CG GLN A 30 1.016 1.408 -5.520 1.00 0.04 C ATOM 451 CD GLN A 30 0.714 1.891 -6.924 1.00 0.05 C ATOM 452 OE1 GLN A 30 0.491 3.078 -7.153 1.00 0.07 O ATOM 453 NE2 GLN A 30 0.701 0.970 -7.873 1.00 0.06 N ATOM 0 H GLN A 30 2.083 -0.892 -5.628 1.00 0.03 H new ATOM 0 HA GLN A 30 3.288 1.127 -7.159 1.00 0.03 H new ATOM 0 HB2 GLN A 30 2.646 1.021 -4.194 1.00 0.03 H new ATOM 0 HB3 GLN A 30 2.835 2.470 -5.163 1.00 0.03 H new ATOM 0 HG2 GLN A 30 0.641 0.391 -5.403 1.00 0.04 H new ATOM 0 HG3 GLN A 30 0.479 2.030 -4.804 1.00 0.04 H new ATOM 0 HE21 GLN A 30 0.891 -0.005 -7.640 1.00 0.06 H new ATOM 0 HE22 GLN A 30 0.501 1.234 -8.838 1.00 0.06 H new ATOM 462 N ALA A 31 5.047 -0.063 -4.666 1.00 0.02 N ATOM 463 CA ALA A 31 6.385 -0.166 -4.098 1.00 0.03 C ATOM 464 C ALA A 31 7.333 -0.721 -5.129 1.00 0.03 C ATOM 465 O ALA A 31 8.517 -0.395 -5.166 1.00 0.04 O ATOM 466 CB ALA A 31 6.352 -1.066 -2.877 1.00 0.03 C ATOM 0 H ALA A 31 4.346 -0.622 -4.181 1.00 0.02 H new ATOM 0 HA ALA A 31 6.730 0.824 -3.799 1.00 0.03 H new ATOM 0 HB1 ALA A 31 7.354 -1.142 -2.454 1.00 0.03 H new ATOM 0 HB2 ALA A 31 5.675 -0.646 -2.134 1.00 0.03 H new ATOM 0 HB3 ALA A 31 6.004 -2.058 -3.165 1.00 0.03 H new ATOM 472 N ALA A 32 6.772 -1.541 -5.984 1.00 0.03 N ATOM 473 CA ALA A 32 7.495 -2.148 -7.060 1.00 0.04 C ATOM 474 C ALA A 32 7.863 -1.091 -8.076 1.00 0.05 C ATOM 475 O ALA A 32 9.006 -1.006 -8.513 1.00 0.07 O ATOM 476 CB ALA A 32 6.626 -3.231 -7.676 1.00 0.05 C ATOM 0 H ALA A 32 5.787 -1.805 -5.946 1.00 0.03 H new ATOM 0 HA ALA A 32 8.418 -2.602 -6.699 1.00 0.04 H new ATOM 0 HB1 ALA A 32 7.163 -3.704 -8.498 1.00 0.05 H new ATOM 0 HB2 ALA A 32 6.387 -3.979 -6.920 1.00 0.05 H new ATOM 0 HB3 ALA A 32 5.704 -2.788 -8.052 1.00 0.05 H new ATOM 482 N SER A 33 6.899 -0.250 -8.395 1.00 0.05 N ATOM 483 CA SER A 33 7.103 0.828 -9.339 1.00 0.07 C ATOM 484 C SER A 33 8.190 1.772 -8.835 1.00 0.06 C ATOM 485 O SER A 33 8.990 2.293 -9.612 1.00 0.08 O ATOM 486 CB SER A 33 5.788 1.573 -9.519 1.00 0.10 C ATOM 487 OG SER A 33 4.821 0.747 -10.144 1.00 0.69 O ATOM 0 H SER A 33 5.956 -0.295 -8.008 1.00 0.05 H new ATOM 0 HA SER A 33 7.427 0.425 -10.298 1.00 0.07 H new ATOM 0 HB2 SER A 33 5.417 1.904 -8.549 1.00 0.10 H new ATOM 0 HB3 SER A 33 5.951 2.468 -10.120 1.00 0.10 H new ATOM 0 HG SER A 33 4.554 0.033 -9.528 1.00 0.69 H new ATOM 493 N VAL A 34 8.211 1.968 -7.522 1.00 0.04 N ATOM 494 CA VAL A 34 9.202 2.805 -6.878 1.00 0.04 C ATOM 495 C VAL A 34 10.564 2.196 -7.022 1.00 0.05 C ATOM 496 O VAL A 34 11.482 2.768 -7.608 1.00 0.07 O ATOM 497 CB VAL A 34 8.941 2.912 -5.374 1.00 0.03 C ATOM 498 CG1 VAL A 34 9.818 3.973 -4.745 1.00 0.04 C ATOM 499 CG2 VAL A 34 7.500 3.189 -5.101 1.00 0.04 C ATOM 0 H VAL A 34 7.539 1.549 -6.879 1.00 0.04 H new ATOM 0 HA VAL A 34 9.144 3.785 -7.352 1.00 0.04 H new ATOM 0 HB VAL A 34 9.194 1.953 -4.923 1.00 0.03 H new ATOM 0 HG11 VAL A 34 9.612 4.028 -3.676 1.00 0.04 H new ATOM 0 HG12 VAL A 34 10.866 3.718 -4.900 1.00 0.04 H new ATOM 0 HG13 VAL A 34 9.608 4.938 -5.205 1.00 0.04 H new ATOM 0 HG21 VAL A 34 7.341 3.260 -4.025 1.00 0.04 H new ATOM 0 HG22 VAL A 34 7.214 4.129 -5.573 1.00 0.04 H new ATOM 0 HG23 VAL A 34 6.891 2.380 -5.505 1.00 0.04 H new ATOM 509 N LEU A 35 10.660 1.006 -6.471 1.00 0.04 N ATOM 510 CA LEU A 35 11.913 0.321 -6.307 1.00 0.06 C ATOM 511 C LEU A 35 12.602 -0.007 -7.626 1.00 0.08 C ATOM 512 O LEU A 35 13.831 -0.021 -7.697 1.00 0.12 O ATOM 513 CB LEU A 35 11.642 -0.934 -5.509 1.00 0.05 C ATOM 514 CG LEU A 35 11.987 -0.876 -4.023 1.00 0.06 C ATOM 515 CD1 LEU A 35 11.981 0.552 -3.481 1.00 0.06 C ATOM 516 CD2 LEU A 35 10.980 -1.712 -3.280 1.00 0.06 C ATOM 0 H LEU A 35 9.856 0.484 -6.121 1.00 0.04 H new ATOM 0 HA LEU A 35 12.606 0.980 -5.784 1.00 0.06 H new ATOM 0 HB2 LEU A 35 10.584 -1.180 -5.606 1.00 0.05 H new ATOM 0 HB3 LEU A 35 12.202 -1.754 -5.959 1.00 0.05 H new ATOM 0 HG LEU A 35 12.998 -1.260 -3.883 1.00 0.06 H new ATOM 0 HD11 LEU A 35 12.232 0.540 -2.420 1.00 0.06 H new ATOM 0 HD12 LEU A 35 12.716 1.149 -4.021 1.00 0.06 H new ATOM 0 HD13 LEU A 35 10.991 0.988 -3.614 1.00 0.06 H new ATOM 0 HD21 LEU A 35 11.203 -1.688 -2.213 1.00 0.06 H new ATOM 0 HD22 LEU A 35 9.980 -1.314 -3.450 1.00 0.06 H new ATOM 0 HD23 LEU A 35 11.026 -2.741 -3.637 1.00 0.06 H new ATOM 528 N GLY A 36 11.826 -0.265 -8.667 1.00 0.08 N ATOM 529 CA GLY A 36 12.426 -0.599 -9.944 1.00 0.11 C ATOM 530 C GLY A 36 11.813 -1.826 -10.571 1.00 0.13 C ATOM 531 O GLY A 36 12.302 -2.339 -11.577 1.00 0.17 O ATOM 0 H GLY A 36 10.806 -0.250 -8.654 1.00 0.08 H new ATOM 0 HA2 GLY A 36 12.316 0.245 -10.625 1.00 0.11 H new ATOM 0 HA3 GLY A 36 13.495 -0.761 -9.807 1.00 0.11 H new ATOM 535 N TYR A 37 10.727 -2.274 -9.985 1.00 0.11 N ATOM 536 CA TYR A 37 10.142 -3.559 -10.314 1.00 0.14 C ATOM 537 C TYR A 37 8.987 -3.394 -11.286 1.00 0.17 C ATOM 538 O TYR A 37 8.510 -2.283 -11.511 1.00 0.24 O ATOM 539 CB TYR A 37 9.642 -4.216 -9.034 1.00 0.11 C ATOM 540 CG TYR A 37 10.640 -4.208 -7.905 1.00 0.10 C ATOM 541 CD1 TYR A 37 10.202 -4.259 -6.601 1.00 0.09 C ATOM 542 CD2 TYR A 37 12.009 -4.152 -8.138 1.00 0.12 C ATOM 543 CE1 TYR A 37 11.087 -4.258 -5.553 1.00 0.10 C ATOM 544 CE2 TYR A 37 12.909 -4.143 -7.096 1.00 0.13 C ATOM 545 CZ TYR A 37 12.443 -4.198 -5.799 1.00 0.12 C ATOM 546 OH TYR A 37 13.328 -4.200 -4.745 1.00 0.15 O ATOM 0 H TYR A 37 10.221 -1.759 -9.265 1.00 0.11 H new ATOM 0 HA TYR A 37 10.900 -4.183 -10.787 1.00 0.14 H new ATOM 0 HB2 TYR A 37 8.736 -3.706 -8.707 1.00 0.11 H new ATOM 0 HB3 TYR A 37 9.366 -5.248 -9.252 1.00 0.11 H new ATOM 0 HD1 TYR A 37 9.142 -4.301 -6.399 1.00 0.09 H new ATOM 0 HD2 TYR A 37 12.373 -4.115 -9.154 1.00 0.12 H new ATOM 0 HE1 TYR A 37 10.723 -4.304 -4.537 1.00 0.10 H new ATOM 0 HE2 TYR A 37 13.970 -4.093 -7.292 1.00 0.13 H new ATOM 0 HH TYR A 37 14.245 -4.155 -5.088 1.00 0.15 H new ATOM 556 N ALA A 38 8.534 -4.504 -11.843 1.00 0.21 N ATOM 557 CA ALA A 38 7.446 -4.480 -12.808 1.00 0.24 C ATOM 558 C ALA A 38 6.391 -5.525 -12.479 1.00 0.23 C ATOM 559 O ALA A 38 5.331 -5.565 -13.101 1.00 0.26 O ATOM 560 CB ALA A 38 7.989 -4.705 -14.209 1.00 0.33 C ATOM 0 H ALA A 38 8.902 -5.434 -11.644 1.00 0.21 H new ATOM 0 HA ALA A 38 6.972 -3.500 -12.759 1.00 0.24 H new ATOM 0 HB1 ALA A 38 7.167 -4.685 -14.925 1.00 0.33 H new ATOM 0 HB2 ALA A 38 8.702 -3.918 -14.454 1.00 0.33 H new ATOM 0 HB3 ALA A 38 8.487 -5.673 -14.255 1.00 0.33 H new ATOM 566 N SER A 39 6.678 -6.368 -11.501 1.00 0.21 N ATOM 567 CA SER A 39 5.764 -7.429 -11.121 1.00 0.23 C ATOM 568 C SER A 39 6.003 -7.817 -9.664 1.00 0.20 C ATOM 569 O SER A 39 5.816 -8.972 -9.273 1.00 0.25 O ATOM 570 CB SER A 39 5.952 -8.633 -12.052 1.00 0.32 C ATOM 571 OG SER A 39 4.999 -9.650 -11.790 1.00 1.15 O ATOM 0 H SER A 39 7.539 -6.337 -10.955 1.00 0.21 H new ATOM 0 HA SER A 39 4.736 -7.081 -11.218 1.00 0.23 H new ATOM 0 HB2 SER A 39 5.863 -8.309 -13.089 1.00 0.32 H new ATOM 0 HB3 SER A 39 6.957 -9.035 -11.929 1.00 0.32 H new ATOM 0 HG SER A 39 4.942 -9.804 -10.824 1.00 1.15 H new ATOM 577 N THR A 40 6.422 -6.826 -8.870 1.00 0.14 N ATOM 578 CA THR A 40 6.719 -6.998 -7.444 1.00 0.13 C ATOM 579 C THR A 40 7.680 -8.158 -7.204 1.00 0.16 C ATOM 580 O THR A 40 7.636 -8.821 -6.169 1.00 0.22 O ATOM 581 CB THR A 40 5.429 -7.184 -6.609 1.00 0.14 C ATOM 582 OG1 THR A 40 4.696 -8.344 -7.033 1.00 0.18 O ATOM 583 CG2 THR A 40 4.548 -5.954 -6.736 1.00 0.11 C ATOM 0 H THR A 40 6.566 -5.873 -9.203 1.00 0.14 H new ATOM 0 HA THR A 40 7.207 -6.081 -7.113 1.00 0.13 H new ATOM 0 HB THR A 40 5.721 -7.323 -5.568 1.00 0.14 H new ATOM 0 HG1 THR A 40 5.232 -8.852 -7.678 1.00 0.18 H new ATOM 0 HG21 THR A 40 3.642 -6.093 -6.146 1.00 0.11 H new ATOM 0 HG22 THR A 40 5.088 -5.080 -6.372 1.00 0.11 H new ATOM 0 HG23 THR A 40 4.280 -5.805 -7.782 1.00 0.11 H new ATOM 591 N GLU A 41 8.575 -8.349 -8.160 1.00 0.21 N ATOM 592 CA GLU A 41 9.468 -9.497 -8.194 1.00 0.26 C ATOM 593 C GLU A 41 10.387 -9.575 -6.975 1.00 0.25 C ATOM 594 O GLU A 41 10.677 -10.663 -6.486 1.00 0.40 O ATOM 595 CB GLU A 41 10.294 -9.479 -9.489 1.00 0.37 C ATOM 596 CG GLU A 41 10.924 -8.133 -9.820 1.00 0.47 C ATOM 597 CD GLU A 41 10.034 -7.275 -10.701 1.00 1.06 C ATOM 598 OE1 GLU A 41 8.999 -6.784 -10.216 1.00 1.37 O ATOM 599 OE2 GLU A 41 10.371 -7.075 -11.882 1.00 1.58 O ATOM 0 H GLU A 41 8.703 -7.706 -8.941 1.00 0.21 H new ATOM 0 HA GLU A 41 8.843 -10.390 -8.168 1.00 0.26 H new ATOM 0 HB2 GLU A 41 11.084 -10.226 -9.411 1.00 0.37 H new ATOM 0 HB3 GLU A 41 9.653 -9.779 -10.318 1.00 0.37 H new ATOM 0 HG2 GLU A 41 11.138 -7.598 -8.895 1.00 0.47 H new ATOM 0 HG3 GLU A 41 11.878 -8.296 -10.322 1.00 0.47 H new ATOM 606 N SER A 42 10.834 -8.435 -6.470 1.00 0.27 N ATOM 607 CA SER A 42 11.785 -8.437 -5.366 1.00 0.32 C ATOM 608 C SER A 42 11.181 -7.843 -4.100 1.00 0.28 C ATOM 609 O SER A 42 11.875 -7.211 -3.303 1.00 0.41 O ATOM 610 CB SER A 42 13.044 -7.669 -5.764 1.00 0.45 C ATOM 611 OG SER A 42 13.507 -8.078 -7.041 1.00 1.23 O ATOM 0 H SER A 42 10.560 -7.510 -6.800 1.00 0.27 H new ATOM 0 HA SER A 42 12.046 -9.473 -5.149 1.00 0.32 H new ATOM 0 HB2 SER A 42 12.834 -6.600 -5.775 1.00 0.45 H new ATOM 0 HB3 SER A 42 13.824 -7.833 -5.021 1.00 0.45 H new ATOM 0 HG SER A 42 14.313 -7.571 -7.275 1.00 1.23 H new ATOM 617 N LEU A 43 9.890 -8.041 -3.921 1.00 0.16 N ATOM 618 CA LEU A 43 9.204 -7.528 -2.753 1.00 0.12 C ATOM 619 C LEU A 43 8.744 -8.619 -1.807 1.00 0.13 C ATOM 620 O LEU A 43 8.729 -9.805 -2.148 1.00 0.19 O ATOM 621 CB LEU A 43 8.005 -6.726 -3.200 1.00 0.09 C ATOM 622 CG LEU A 43 8.353 -5.428 -3.897 1.00 0.08 C ATOM 623 CD1 LEU A 43 7.123 -4.835 -4.517 1.00 0.08 C ATOM 624 CD2 LEU A 43 8.969 -4.462 -2.915 1.00 0.10 C ATOM 0 H LEU A 43 9.295 -8.554 -4.571 1.00 0.16 H new ATOM 0 HA LEU A 43 9.916 -6.908 -2.207 1.00 0.12 H new ATOM 0 HB2 LEU A 43 7.403 -7.337 -3.873 1.00 0.09 H new ATOM 0 HB3 LEU A 43 7.385 -6.504 -2.331 1.00 0.09 H new ATOM 0 HG LEU A 43 9.078 -5.629 -4.685 1.00 0.08 H new ATOM 0 HD11 LEU A 43 7.381 -3.901 -5.017 1.00 0.08 H new ATOM 0 HD12 LEU A 43 6.709 -5.533 -5.244 1.00 0.08 H new ATOM 0 HD13 LEU A 43 6.383 -4.639 -3.741 1.00 0.08 H new ATOM 0 HD21 LEU A 43 9.216 -3.531 -3.426 1.00 0.10 H new ATOM 0 HD22 LEU A 43 8.261 -4.258 -2.112 1.00 0.10 H new ATOM 0 HD23 LEU A 43 9.876 -4.898 -2.496 1.00 0.10 H new ATOM 636 N ASP A 44 8.354 -8.185 -0.623 1.00 0.10 N ATOM 637 CA ASP A 44 7.795 -9.057 0.389 1.00 0.12 C ATOM 638 C ASP A 44 6.679 -8.312 1.095 1.00 0.12 C ATOM 639 O ASP A 44 6.774 -7.103 1.302 1.00 0.19 O ATOM 640 CB ASP A 44 8.852 -9.450 1.419 1.00 0.14 C ATOM 641 CG ASP A 44 8.560 -10.790 2.059 1.00 0.19 C ATOM 642 OD1 ASP A 44 9.310 -11.757 1.808 1.00 0.35 O ATOM 643 OD2 ASP A 44 7.567 -10.895 2.799 1.00 0.29 O ATOM 0 H ASP A 44 8.418 -7.208 -0.336 1.00 0.10 H new ATOM 0 HA ASP A 44 7.424 -9.964 -0.089 1.00 0.12 H new ATOM 0 HB2 ASP A 44 9.830 -9.485 0.938 1.00 0.14 H new ATOM 0 HB3 ASP A 44 8.905 -8.684 2.193 1.00 0.14 H new ATOM 648 N THR A 45 5.624 -9.014 1.460 1.00 0.09 N ATOM 649 CA THR A 45 4.544 -8.396 2.203 1.00 0.08 C ATOM 650 C THR A 45 4.714 -8.645 3.689 1.00 0.08 C ATOM 651 O THR A 45 4.007 -8.075 4.513 1.00 0.11 O ATOM 652 CB THR A 45 3.173 -8.914 1.749 1.00 0.09 C ATOM 653 OG1 THR A 45 3.204 -10.341 1.590 1.00 0.15 O ATOM 654 CG2 THR A 45 2.757 -8.259 0.451 1.00 0.09 C ATOM 0 H THR A 45 5.492 -10.005 1.256 1.00 0.09 H new ATOM 0 HA THR A 45 4.586 -7.325 2.005 1.00 0.08 H new ATOM 0 HB THR A 45 2.443 -8.660 2.517 1.00 0.09 H new ATOM 0 HG1 THR A 45 3.143 -10.565 0.638 1.00 0.15 H new ATOM 0 HG21 THR A 45 1.782 -8.640 0.147 1.00 0.09 H new ATOM 0 HG22 THR A 45 2.697 -7.180 0.591 1.00 0.09 H new ATOM 0 HG23 THR A 45 3.492 -8.484 -0.322 1.00 0.09 H new ATOM 662 N HIS A 46 5.672 -9.495 4.023 1.00 0.07 N ATOM 663 CA HIS A 46 5.938 -9.839 5.407 1.00 0.08 C ATOM 664 C HIS A 46 7.188 -9.126 5.895 1.00 0.08 C ATOM 665 O HIS A 46 7.546 -9.218 7.068 1.00 0.12 O ATOM 666 CB HIS A 46 6.122 -11.348 5.562 1.00 0.12 C ATOM 667 CG HIS A 46 4.886 -12.146 5.316 1.00 0.18 C ATOM 668 ND1 HIS A 46 4.358 -13.009 6.245 1.00 0.27 N ATOM 669 CD2 HIS A 46 4.083 -12.225 4.233 1.00 0.25 C ATOM 670 CE1 HIS A 46 3.285 -13.588 5.744 1.00 0.34 C ATOM 671 NE2 HIS A 46 3.094 -13.128 4.524 1.00 0.33 N ATOM 0 H HIS A 46 6.280 -9.960 3.349 1.00 0.07 H new ATOM 0 HA HIS A 46 5.083 -9.523 6.005 1.00 0.08 H new ATOM 0 HB2 HIS A 46 6.898 -11.680 4.872 1.00 0.12 H new ATOM 0 HB3 HIS A 46 6.481 -11.557 6.570 1.00 0.12 H new ATOM 0 HD2 HIS A 46 4.199 -11.678 3.309 1.00 0.25 H new ATOM 0 HE1 HIS A 46 2.667 -14.316 6.248 1.00 0.34 H new ATOM 0 HE2 HIS A 46 2.335 -13.399 3.899 1.00 0.33 H new ATOM 680 N GLU A 47 7.846 -8.412 4.993 1.00 0.08 N ATOM 681 CA GLU A 47 9.053 -7.684 5.335 1.00 0.08 C ATOM 682 C GLU A 47 8.784 -6.198 5.164 1.00 0.07 C ATOM 683 O GLU A 47 7.971 -5.799 4.327 1.00 0.07 O ATOM 684 CB GLU A 47 10.232 -8.159 4.475 1.00 0.10 C ATOM 685 CG GLU A 47 10.643 -7.208 3.367 1.00 0.12 C ATOM 686 CD GLU A 47 11.658 -7.827 2.427 1.00 0.33 C ATOM 687 OE1 GLU A 47 11.511 -7.675 1.196 1.00 0.55 O ATOM 688 OE2 GLU A 47 12.599 -8.490 2.913 1.00 0.57 O ATOM 0 H GLU A 47 7.561 -8.323 4.018 1.00 0.08 H new ATOM 0 HA GLU A 47 9.328 -7.874 6.372 1.00 0.08 H new ATOM 0 HB2 GLU A 47 11.091 -8.328 5.125 1.00 0.10 H new ATOM 0 HB3 GLU A 47 9.974 -9.120 4.031 1.00 0.10 H new ATOM 0 HG2 GLU A 47 9.761 -6.910 2.801 1.00 0.12 H new ATOM 0 HG3 GLU A 47 11.062 -6.302 3.805 1.00 0.12 H new ATOM 695 N SER A 48 9.440 -5.388 5.969 1.00 0.07 N ATOM 696 CA SER A 48 9.108 -3.980 6.050 1.00 0.07 C ATOM 697 C SER A 48 9.830 -3.187 4.972 1.00 0.06 C ATOM 698 O SER A 48 10.944 -3.527 4.584 1.00 0.09 O ATOM 699 CB SER A 48 9.469 -3.444 7.429 1.00 0.11 C ATOM 700 OG SER A 48 9.089 -4.361 8.444 1.00 0.54 O ATOM 0 H SER A 48 10.206 -5.680 6.576 1.00 0.07 H new ATOM 0 HA SER A 48 8.036 -3.868 5.890 1.00 0.07 H new ATOM 0 HB2 SER A 48 10.542 -3.260 7.483 1.00 0.11 H new ATOM 0 HB3 SER A 48 8.973 -2.487 7.593 1.00 0.11 H new ATOM 0 HG SER A 48 9.332 -3.997 9.321 1.00 0.54 H new ATOM 706 N PHE A 49 9.168 -2.124 4.507 1.00 0.05 N ATOM 707 CA PHE A 49 9.673 -1.258 3.430 1.00 0.05 C ATOM 708 C PHE A 49 11.083 -0.774 3.702 1.00 0.06 C ATOM 709 O PHE A 49 11.817 -0.433 2.776 1.00 0.06 O ATOM 710 CB PHE A 49 8.762 -0.054 3.239 1.00 0.05 C ATOM 711 CG PHE A 49 7.366 -0.415 2.854 1.00 0.03 C ATOM 712 CD1 PHE A 49 6.990 -0.476 1.524 1.00 0.04 C ATOM 713 CD2 PHE A 49 6.427 -0.680 3.824 1.00 0.04 C ATOM 714 CE1 PHE A 49 5.694 -0.795 1.176 1.00 0.05 C ATOM 715 CE2 PHE A 49 5.137 -0.999 3.485 1.00 0.05 C ATOM 716 CZ PHE A 49 4.767 -1.056 2.161 1.00 0.04 C ATOM 0 H PHE A 49 8.259 -1.835 4.868 1.00 0.05 H new ATOM 0 HA PHE A 49 9.686 -1.861 2.522 1.00 0.05 H new ATOM 0 HB2 PHE A 49 8.737 0.522 4.164 1.00 0.05 H new ATOM 0 HB3 PHE A 49 9.186 0.593 2.471 1.00 0.05 H new ATOM 0 HD1 PHE A 49 7.717 -0.272 0.752 1.00 0.04 H new ATOM 0 HD2 PHE A 49 6.709 -0.636 4.866 1.00 0.04 H new ATOM 0 HE1 PHE A 49 5.407 -0.840 0.136 1.00 0.05 H new ATOM 0 HE2 PHE A 49 4.411 -1.206 4.258 1.00 0.05 H new ATOM 0 HZ PHE A 49 3.751 -1.305 1.894 1.00 0.04 H new ATOM 726 N LYS A 50 11.424 -0.692 4.975 1.00 0.07 N ATOM 727 CA LYS A 50 12.791 -0.471 5.396 1.00 0.09 C ATOM 728 C LYS A 50 13.731 -1.364 4.614 1.00 0.09 C ATOM 729 O LYS A 50 14.675 -0.902 3.973 1.00 0.13 O ATOM 730 CB LYS A 50 12.901 -0.788 6.883 1.00 0.14 C ATOM 731 CG LYS A 50 14.246 -0.442 7.502 1.00 1.25 C ATOM 732 CD LYS A 50 15.242 -1.596 7.438 1.00 2.09 C ATOM 733 CE LYS A 50 14.822 -2.776 8.303 1.00 2.22 C ATOM 734 NZ LYS A 50 14.830 -2.445 9.754 1.00 2.98 N ATOM 0 H LYS A 50 10.760 -0.777 5.744 1.00 0.07 H new ATOM 0 HA LYS A 50 13.066 0.568 5.212 1.00 0.09 H new ATOM 0 HB2 LYS A 50 12.120 -0.247 7.416 1.00 0.14 H new ATOM 0 HB3 LYS A 50 12.710 -1.851 7.030 1.00 0.14 H new ATOM 0 HG2 LYS A 50 14.666 0.423 6.988 1.00 1.25 H new ATOM 0 HG3 LYS A 50 14.098 -0.153 8.543 1.00 1.25 H new ATOM 0 HD2 LYS A 50 15.345 -1.926 6.404 1.00 2.09 H new ATOM 0 HD3 LYS A 50 16.222 -1.244 7.760 1.00 2.09 H new ATOM 0 HE2 LYS A 50 13.822 -3.099 8.012 1.00 2.22 H new ATOM 0 HE3 LYS A 50 15.494 -3.615 8.120 1.00 2.22 H new ATOM 0 HZ1 LYS A 50 14.721 -3.317 10.310 1.00 2.98 H new ATOM 0 HZ2 LYS A 50 15.731 -1.987 10.001 1.00 2.98 H new ATOM 0 HZ3 LYS A 50 14.044 -1.799 9.967 1.00 2.98 H new ATOM 748 N ASP A 51 13.441 -2.646 4.663 1.00 0.10 N ATOM 749 CA ASP A 51 14.260 -3.642 3.990 1.00 0.12 C ATOM 750 C ASP A 51 14.134 -3.507 2.473 1.00 0.12 C ATOM 751 O ASP A 51 15.077 -3.783 1.731 1.00 0.20 O ATOM 752 CB ASP A 51 13.864 -5.053 4.425 1.00 0.18 C ATOM 753 CG ASP A 51 14.857 -6.099 3.955 1.00 0.26 C ATOM 754 OD1 ASP A 51 15.700 -6.527 4.772 1.00 0.45 O ATOM 755 OD2 ASP A 51 14.811 -6.488 2.772 1.00 0.58 O ATOM 0 H ASP A 51 12.640 -3.029 5.164 1.00 0.10 H new ATOM 0 HA ASP A 51 15.299 -3.470 4.272 1.00 0.12 H new ATOM 0 HB2 ASP A 51 13.789 -5.088 5.512 1.00 0.18 H new ATOM 0 HB3 ASP A 51 12.876 -5.289 4.030 1.00 0.18 H new ATOM 760 N LEU A 52 12.969 -3.040 2.034 1.00 0.08 N ATOM 761 CA LEU A 52 12.679 -2.851 0.617 1.00 0.07 C ATOM 762 C LEU A 52 13.516 -1.712 0.061 1.00 0.08 C ATOM 763 O LEU A 52 13.701 -1.580 -1.150 1.00 0.11 O ATOM 764 CB LEU A 52 11.187 -2.549 0.420 1.00 0.06 C ATOM 765 CG LEU A 52 10.236 -3.754 0.463 1.00 0.07 C ATOM 766 CD1 LEU A 52 10.344 -4.484 1.773 1.00 0.09 C ATOM 767 CD2 LEU A 52 8.799 -3.323 0.265 1.00 0.08 C ATOM 0 H LEU A 52 12.199 -2.782 2.651 1.00 0.08 H new ATOM 0 HA LEU A 52 12.928 -3.767 0.082 1.00 0.07 H new ATOM 0 HB2 LEU A 52 10.877 -1.841 1.189 1.00 0.06 H new ATOM 0 HB3 LEU A 52 11.063 -2.050 -0.541 1.00 0.06 H new ATOM 0 HG LEU A 52 10.531 -4.419 -0.349 1.00 0.07 H new ATOM 0 HD11 LEU A 52 9.659 -5.332 1.774 1.00 0.09 H new ATOM 0 HD12 LEU A 52 11.365 -4.842 1.907 1.00 0.09 H new ATOM 0 HD13 LEU A 52 10.086 -3.808 2.588 1.00 0.09 H new ATOM 0 HD21 LEU A 52 8.149 -4.197 0.300 1.00 0.08 H new ATOM 0 HD22 LEU A 52 8.515 -2.628 1.055 1.00 0.08 H new ATOM 0 HD23 LEU A 52 8.696 -2.833 -0.703 1.00 0.08 H new ATOM 779 N GLY A 53 14.021 -0.893 0.965 1.00 0.06 N ATOM 780 CA GLY A 53 14.908 0.169 0.584 1.00 0.06 C ATOM 781 C GLY A 53 14.247 1.526 0.586 1.00 0.07 C ATOM 782 O GLY A 53 14.774 2.473 -0.003 1.00 0.12 O ATOM 0 H GLY A 53 13.827 -0.950 1.965 1.00 0.06 H new ATOM 0 HA2 GLY A 53 15.758 0.185 1.266 1.00 0.06 H new ATOM 0 HA3 GLY A 53 15.302 -0.035 -0.412 1.00 0.06 H new ATOM 786 N PHE A 54 13.088 1.639 1.222 1.00 0.05 N ATOM 787 CA PHE A 54 12.416 2.921 1.304 1.00 0.05 C ATOM 788 C PHE A 54 13.055 3.836 2.344 1.00 0.07 C ATOM 789 O PHE A 54 13.680 3.379 3.300 1.00 0.12 O ATOM 790 CB PHE A 54 10.925 2.732 1.568 1.00 0.04 C ATOM 791 CG PHE A 54 10.227 2.121 0.396 1.00 0.04 C ATOM 792 CD1 PHE A 54 9.635 2.913 -0.565 1.00 0.04 C ATOM 793 CD2 PHE A 54 10.141 0.750 0.276 1.00 0.05 C ATOM 794 CE1 PHE A 54 8.964 2.350 -1.626 1.00 0.06 C ATOM 795 CE2 PHE A 54 9.480 0.174 -0.782 1.00 0.06 C ATOM 796 CZ PHE A 54 8.984 1.003 -1.813 1.00 0.04 C ATOM 0 H PHE A 54 12.603 0.868 1.681 1.00 0.05 H new ATOM 0 HA PHE A 54 12.530 3.415 0.339 1.00 0.05 H new ATOM 0 HB2 PHE A 54 10.788 2.097 2.444 1.00 0.04 H new ATOM 0 HB3 PHE A 54 10.472 3.696 1.799 1.00 0.04 H new ATOM 0 HD1 PHE A 54 9.699 3.988 -0.484 1.00 0.04 H new ATOM 0 HD2 PHE A 54 10.600 0.120 1.024 1.00 0.05 H new ATOM 0 HE1 PHE A 54 8.419 2.980 -2.313 1.00 0.06 H new ATOM 0 HE2 PHE A 54 9.342 -0.896 -0.825 1.00 0.06 H new ATOM 0 HZ PHE A 54 8.626 0.573 -2.737 1.00 0.04 H new ATOM 806 N ASP A 55 12.868 5.133 2.141 1.00 0.08 N ATOM 807 CA ASP A 55 13.519 6.166 2.941 1.00 0.12 C ATOM 808 C ASP A 55 12.697 7.446 2.814 1.00 0.09 C ATOM 809 O ASP A 55 11.574 7.398 2.314 1.00 0.08 O ATOM 810 CB ASP A 55 14.948 6.397 2.427 1.00 0.22 C ATOM 811 CG ASP A 55 15.855 7.075 3.438 1.00 0.76 C ATOM 812 OD1 ASP A 55 16.576 6.366 4.170 1.00 1.08 O ATOM 813 OD2 ASP A 55 15.866 8.323 3.496 1.00 1.05 O ATOM 0 H ASP A 55 12.257 5.502 1.413 1.00 0.08 H new ATOM 0 HA ASP A 55 13.578 5.862 3.986 1.00 0.12 H new ATOM 0 HB2 ASP A 55 15.384 5.438 2.146 1.00 0.22 H new ATOM 0 HB3 ASP A 55 14.906 7.005 1.523 1.00 0.22 H new ATOM 818 N SER A 56 13.253 8.587 3.206 1.00 0.12 N ATOM 819 CA SER A 56 12.560 9.867 3.083 1.00 0.13 C ATOM 820 C SER A 56 12.610 10.373 1.635 1.00 0.12 C ATOM 821 O SER A 56 12.773 11.563 1.372 1.00 0.14 O ATOM 822 CB SER A 56 13.184 10.889 4.034 1.00 0.18 C ATOM 823 OG SER A 56 13.214 10.388 5.362 1.00 1.18 O ATOM 0 H SER A 56 14.186 8.653 3.614 1.00 0.12 H new ATOM 0 HA SER A 56 11.514 9.728 3.354 1.00 0.13 H new ATOM 0 HB2 SER A 56 14.196 11.126 3.707 1.00 0.18 H new ATOM 0 HB3 SER A 56 12.613 11.817 4.003 1.00 0.18 H new ATOM 0 HG SER A 56 13.618 11.056 5.955 1.00 1.18 H new ATOM 829 N LEU A 57 12.443 9.433 0.712 1.00 0.11 N ATOM 830 CA LEU A 57 12.484 9.676 -0.715 1.00 0.11 C ATOM 831 C LEU A 57 11.490 8.763 -1.417 1.00 0.08 C ATOM 832 O LEU A 57 10.455 9.197 -1.916 1.00 0.08 O ATOM 833 CB LEU A 57 13.874 9.352 -1.229 1.00 0.14 C ATOM 834 CG LEU A 57 15.011 10.052 -0.505 1.00 0.19 C ATOM 835 CD1 LEU A 57 16.341 9.422 -0.876 1.00 0.24 C ATOM 836 CD2 LEU A 57 15.010 11.537 -0.821 1.00 0.21 C ATOM 0 H LEU A 57 12.271 8.456 0.948 1.00 0.11 H new ATOM 0 HA LEU A 57 12.235 10.719 -0.912 1.00 0.11 H new ATOM 0 HB2 LEU A 57 14.028 8.275 -1.159 1.00 0.14 H new ATOM 0 HB3 LEU A 57 13.923 9.613 -2.286 1.00 0.14 H new ATOM 0 HG LEU A 57 14.864 9.934 0.569 1.00 0.19 H new ATOM 0 HD11 LEU A 57 17.146 9.935 -0.349 1.00 0.24 H new ATOM 0 HD12 LEU A 57 16.336 8.369 -0.595 1.00 0.24 H new ATOM 0 HD13 LEU A 57 16.498 9.509 -1.951 1.00 0.24 H new ATOM 0 HD21 LEU A 57 15.831 12.022 -0.293 1.00 0.21 H new ATOM 0 HD22 LEU A 57 15.133 11.681 -1.894 1.00 0.21 H new ATOM 0 HD23 LEU A 57 14.065 11.976 -0.502 1.00 0.21 H new ATOM 848 N THR A 58 11.816 7.479 -1.415 1.00 0.06 N ATOM 849 CA THR A 58 11.027 6.468 -2.095 1.00 0.05 C ATOM 850 C THR A 58 9.693 6.236 -1.407 1.00 0.04 C ATOM 851 O THR A 58 8.673 6.043 -2.064 1.00 0.04 O ATOM 852 CB THR A 58 11.804 5.148 -2.150 1.00 0.05 C ATOM 853 OG1 THR A 58 12.510 4.966 -0.917 1.00 0.07 O ATOM 854 CG2 THR A 58 12.782 5.138 -3.308 1.00 0.07 C ATOM 0 H THR A 58 12.639 7.110 -0.939 1.00 0.06 H new ATOM 0 HA THR A 58 10.831 6.830 -3.104 1.00 0.05 H new ATOM 0 HB THR A 58 11.096 4.332 -2.299 1.00 0.05 H new ATOM 0 HG1 THR A 58 13.358 4.507 -1.090 1.00 0.07 H new ATOM 0 HG21 THR A 58 13.319 4.190 -3.322 1.00 0.07 H new ATOM 0 HG22 THR A 58 12.238 5.261 -4.245 1.00 0.07 H new ATOM 0 HG23 THR A 58 13.493 5.956 -3.191 1.00 0.07 H new ATOM 862 N ALA A 59 9.706 6.245 -0.082 1.00 0.04 N ATOM 863 CA ALA A 59 8.485 6.120 0.686 1.00 0.04 C ATOM 864 C ALA A 59 7.515 7.216 0.307 1.00 0.04 C ATOM 865 O ALA A 59 6.310 7.023 0.312 1.00 0.05 O ATOM 866 CB ALA A 59 8.785 6.202 2.175 1.00 0.04 C ATOM 0 H ALA A 59 10.552 6.338 0.480 1.00 0.04 H new ATOM 0 HA ALA A 59 8.038 5.151 0.464 1.00 0.04 H new ATOM 0 HB1 ALA A 59 7.857 6.106 2.739 1.00 0.04 H new ATOM 0 HB2 ALA A 59 9.464 5.396 2.454 1.00 0.04 H new ATOM 0 HB3 ALA A 59 9.249 7.162 2.400 1.00 0.04 H new ATOM 872 N LEU A 60 8.070 8.366 -0.021 1.00 0.05 N ATOM 873 CA LEU A 60 7.290 9.532 -0.377 1.00 0.07 C ATOM 874 C LEU A 60 6.566 9.325 -1.694 1.00 0.06 C ATOM 875 O LEU A 60 5.367 9.588 -1.789 1.00 0.07 O ATOM 876 CB LEU A 60 8.198 10.759 -0.447 1.00 0.09 C ATOM 877 CG LEU A 60 8.706 11.293 0.904 1.00 0.13 C ATOM 878 CD1 LEU A 60 7.556 11.798 1.744 1.00 0.46 C ATOM 879 CD2 LEU A 60 9.455 10.230 1.682 1.00 0.36 C ATOM 0 H LEU A 60 9.078 8.517 -0.048 1.00 0.05 H new ATOM 0 HA LEU A 60 6.535 9.692 0.392 1.00 0.07 H new ATOM 0 HB2 LEU A 60 9.060 10.515 -1.067 1.00 0.09 H new ATOM 0 HB3 LEU A 60 7.658 11.559 -0.953 1.00 0.09 H new ATOM 0 HG LEU A 60 9.391 12.112 0.684 1.00 0.13 H new ATOM 0 HD11 LEU A 60 7.936 12.171 2.695 1.00 0.46 H new ATOM 0 HD12 LEU A 60 7.046 12.604 1.216 1.00 0.46 H new ATOM 0 HD13 LEU A 60 6.855 10.984 1.928 1.00 0.46 H new ATOM 0 HD21 LEU A 60 9.797 10.646 2.629 1.00 0.36 H new ATOM 0 HD22 LEU A 60 8.793 9.386 1.875 1.00 0.36 H new ATOM 0 HD23 LEU A 60 10.314 9.892 1.102 1.00 0.36 H new ATOM 891 N GLU A 61 7.280 8.838 -2.705 1.00 0.05 N ATOM 892 CA GLU A 61 6.659 8.565 -3.995 1.00 0.05 C ATOM 893 C GLU A 61 5.777 7.329 -3.913 1.00 0.05 C ATOM 894 O GLU A 61 4.787 7.228 -4.620 1.00 0.06 O ATOM 895 CB GLU A 61 7.707 8.405 -5.102 1.00 0.07 C ATOM 896 CG GLU A 61 8.917 7.593 -4.683 1.00 0.11 C ATOM 897 CD GLU A 61 9.960 7.469 -5.775 1.00 0.25 C ATOM 898 OE1 GLU A 61 9.708 6.763 -6.774 1.00 0.37 O ATOM 899 OE2 GLU A 61 11.048 8.065 -5.634 1.00 0.44 O ATOM 0 H GLU A 61 8.277 8.627 -2.657 1.00 0.05 H new ATOM 0 HA GLU A 61 6.036 9.423 -4.250 1.00 0.05 H new ATOM 0 HB2 GLU A 61 7.242 7.928 -5.965 1.00 0.07 H new ATOM 0 HB3 GLU A 61 8.037 9.393 -5.423 1.00 0.07 H new ATOM 0 HG2 GLU A 61 9.371 8.056 -3.807 1.00 0.11 H new ATOM 0 HG3 GLU A 61 8.592 6.596 -4.385 1.00 0.11 H new ATOM 906 N LEU A 62 6.136 6.391 -3.048 1.00 0.04 N ATOM 907 CA LEU A 62 5.290 5.232 -2.795 1.00 0.03 C ATOM 908 C LEU A 62 4.007 5.656 -2.122 1.00 0.04 C ATOM 909 O LEU A 62 2.920 5.230 -2.500 1.00 0.05 O ATOM 910 CB LEU A 62 5.972 4.231 -1.892 1.00 0.03 C ATOM 911 CG LEU A 62 5.063 3.092 -1.459 1.00 0.03 C ATOM 912 CD1 LEU A 62 4.545 2.344 -2.664 1.00 0.03 C ATOM 913 CD2 LEU A 62 5.799 2.171 -0.528 1.00 0.04 C ATOM 0 H LEU A 62 7.003 6.409 -2.511 1.00 0.04 H new ATOM 0 HA LEU A 62 5.088 4.772 -3.762 1.00 0.03 H new ATOM 0 HB2 LEU A 62 6.839 3.818 -2.408 1.00 0.03 H new ATOM 0 HB3 LEU A 62 6.344 4.746 -1.006 1.00 0.03 H new ATOM 0 HG LEU A 62 4.206 3.505 -0.926 1.00 0.03 H new ATOM 0 HD11 LEU A 62 3.896 1.532 -2.337 1.00 0.03 H new ATOM 0 HD12 LEU A 62 3.981 3.026 -3.300 1.00 0.03 H new ATOM 0 HD13 LEU A 62 5.384 1.934 -3.226 1.00 0.03 H new ATOM 0 HD21 LEU A 62 5.139 1.358 -0.223 1.00 0.04 H new ATOM 0 HD22 LEU A 62 6.671 1.760 -1.037 1.00 0.04 H new ATOM 0 HD23 LEU A 62 6.122 2.726 0.353 1.00 0.04 H new ATOM 925 N ARG A 63 4.156 6.484 -1.107 1.00 0.05 N ATOM 926 CA ARG A 63 3.034 7.038 -0.399 1.00 0.06 C ATOM 927 C ARG A 63 2.148 7.721 -1.410 1.00 0.06 C ATOM 928 O ARG A 63 0.938 7.517 -1.449 1.00 0.08 O ATOM 929 CB ARG A 63 3.551 8.051 0.616 1.00 0.10 C ATOM 930 CG ARG A 63 2.501 9.042 1.076 1.00 0.15 C ATOM 931 CD ARG A 63 3.133 10.342 1.539 1.00 0.43 C ATOM 932 NE ARG A 63 3.931 10.988 0.493 1.00 0.21 N ATOM 933 CZ ARG A 63 3.993 12.309 0.319 1.00 0.52 C ATOM 934 NH1 ARG A 63 3.290 13.121 1.098 1.00 0.74 N ATOM 935 NH2 ARG A 63 4.752 12.822 -0.642 1.00 0.76 N ATOM 0 H ARG A 63 5.063 6.788 -0.754 1.00 0.05 H new ATOM 0 HA ARG A 63 2.472 6.265 0.126 1.00 0.06 H new ATOM 0 HB2 ARG A 63 3.939 7.517 1.484 1.00 0.10 H new ATOM 0 HB3 ARG A 63 4.386 8.597 0.178 1.00 0.10 H new ATOM 0 HG2 ARG A 63 1.806 9.243 0.261 1.00 0.15 H new ATOM 0 HG3 ARG A 63 1.920 8.608 1.890 1.00 0.15 H new ATOM 0 HD2 ARG A 63 2.350 11.025 1.867 1.00 0.43 H new ATOM 0 HD3 ARG A 63 3.766 10.145 2.404 1.00 0.43 H new ATOM 0 HE ARG A 63 4.469 10.394 -0.137 1.00 0.21 H new ATOM 0 HH11 ARG A 63 2.698 12.736 1.834 1.00 0.74 H new ATOM 0 HH12 ARG A 63 3.341 14.130 0.961 1.00 0.74 H new ATOM 0 HH21 ARG A 63 5.290 12.205 -1.251 1.00 0.76 H new ATOM 0 HH22 ARG A 63 4.797 13.833 -0.772 1.00 0.76 H new ATOM 949 N ASP A 64 2.806 8.493 -2.264 1.00 0.06 N ATOM 950 CA ASP A 64 2.154 9.182 -3.350 1.00 0.07 C ATOM 951 C ASP A 64 1.438 8.192 -4.255 1.00 0.06 C ATOM 952 O ASP A 64 0.313 8.435 -4.689 1.00 0.07 O ATOM 953 CB ASP A 64 3.175 9.971 -4.148 1.00 0.09 C ATOM 954 CG ASP A 64 2.520 10.956 -5.095 1.00 0.19 C ATOM 955 OD1 ASP A 64 2.576 10.736 -6.320 1.00 0.32 O ATOM 956 OD2 ASP A 64 1.932 11.949 -4.618 1.00 0.39 O ATOM 0 H ASP A 64 3.812 8.655 -2.216 1.00 0.06 H new ATOM 0 HA ASP A 64 1.416 9.869 -2.935 1.00 0.07 H new ATOM 0 HB2 ASP A 64 3.832 10.508 -3.464 1.00 0.09 H new ATOM 0 HB3 ASP A 64 3.800 9.283 -4.717 1.00 0.09 H new ATOM 961 N HIS A 65 2.093 7.060 -4.510 1.00 0.05 N ATOM 962 CA HIS A 65 1.512 6.004 -5.312 1.00 0.05 C ATOM 963 C HIS A 65 0.245 5.473 -4.671 1.00 0.05 C ATOM 964 O HIS A 65 -0.747 5.302 -5.348 1.00 0.06 O ATOM 965 CB HIS A 65 2.487 4.854 -5.497 1.00 0.04 C ATOM 966 CG HIS A 65 3.668 5.148 -6.362 1.00 0.04 C ATOM 967 ND1 HIS A 65 4.892 4.609 -6.332 1.00 0.06 N flip ATOM 968 CD2 HIS A 65 3.693 6.085 -7.375 1.00 0.05 C flip ATOM 969 CE1 HIS A 65 5.640 5.211 -7.302 1.00 0.06 C flip ATOM 970 NE2 HIS A 65 4.901 6.099 -7.919 1.00 0.05 N flip ATOM 0 H HIS A 65 3.032 6.858 -4.167 1.00 0.05 H new ATOM 0 HA HIS A 65 1.276 6.434 -6.285 1.00 0.05 H new ATOM 0 HB2 HIS A 65 2.845 4.542 -4.516 1.00 0.04 H new ATOM 0 HB3 HIS A 65 1.948 4.008 -5.923 1.00 0.04 H new ATOM 0 HD2 HIS A 65 2.862 6.706 -7.676 1.00 0.05 H new ATOM 0 HE1 HIS A 65 6.674 4.991 -7.525 1.00 0.06 H new ATOM 0 HE2 HIS A 65 5.204 6.699 -8.687 1.00 0.05 H new ATOM 979 N LEU A 66 0.274 5.228 -3.361 1.00 0.04 N ATOM 980 CA LEU A 66 -0.866 4.628 -2.676 1.00 0.04 C ATOM 981 C LEU A 66 -2.077 5.539 -2.721 1.00 0.05 C ATOM 982 O LEU A 66 -3.187 5.091 -2.955 1.00 0.06 O ATOM 983 CB LEU A 66 -0.515 4.335 -1.223 1.00 0.05 C ATOM 984 CG LEU A 66 0.221 3.015 -0.953 1.00 0.18 C ATOM 985 CD1 LEU A 66 1.158 2.648 -2.084 1.00 0.44 C ATOM 986 CD2 LEU A 66 1.001 3.127 0.334 1.00 0.38 C ATOM 0 H LEU A 66 1.070 5.435 -2.758 1.00 0.04 H new ATOM 0 HA LEU A 66 -1.107 3.699 -3.192 1.00 0.04 H new ATOM 0 HB2 LEU A 66 0.101 5.153 -0.848 1.00 0.05 H new ATOM 0 HB3 LEU A 66 -1.437 4.338 -0.641 1.00 0.05 H new ATOM 0 HG LEU A 66 -0.527 2.227 -0.873 1.00 0.18 H new ATOM 0 HD11 LEU A 66 1.658 1.708 -1.852 1.00 0.44 H new ATOM 0 HD12 LEU A 66 0.589 2.538 -3.007 1.00 0.44 H new ATOM 0 HD13 LEU A 66 1.903 3.434 -2.209 1.00 0.44 H new ATOM 0 HD21 LEU A 66 1.523 2.190 0.526 1.00 0.38 H new ATOM 0 HD22 LEU A 66 1.726 3.936 0.251 1.00 0.38 H new ATOM 0 HD23 LEU A 66 0.317 3.336 1.157 1.00 0.38 H new ATOM 998 N GLN A 67 -1.856 6.816 -2.501 1.00 0.05 N ATOM 999 CA GLN A 67 -2.949 7.788 -2.485 1.00 0.07 C ATOM 1000 C GLN A 67 -3.467 8.009 -3.885 1.00 0.07 C ATOM 1001 O GLN A 67 -4.631 8.323 -4.090 1.00 0.10 O ATOM 1002 CB GLN A 67 -2.470 9.111 -1.930 1.00 0.07 C ATOM 1003 CG GLN A 67 -1.544 8.931 -0.762 1.00 0.08 C ATOM 1004 CD GLN A 67 -0.590 10.090 -0.574 1.00 0.11 C ATOM 1005 OE1 GLN A 67 -0.132 10.661 -1.675 1.00 0.14 O flip ATOM 1006 NE2 GLN A 67 -0.242 10.445 0.552 1.00 0.10 N flip ATOM 0 H GLN A 67 -0.933 7.215 -2.330 1.00 0.05 H new ATOM 0 HA GLN A 67 -3.745 7.394 -1.853 1.00 0.07 H new ATOM 0 HB2 GLN A 67 -1.959 9.669 -2.715 1.00 0.07 H new ATOM 0 HB3 GLN A 67 -3.329 9.707 -1.623 1.00 0.07 H new ATOM 0 HG2 GLN A 67 -2.134 8.804 0.145 1.00 0.08 H new ATOM 0 HG3 GLN A 67 -0.970 8.015 -0.900 1.00 0.08 H new ATOM 0 HE21 GLN A 67 -0.621 9.976 1.375 1.00 0.10 H new ATOM 0 HE22 GLN A 67 0.425 11.208 0.663 1.00 0.10 H new ATOM 1015 N THR A 68 -2.581 7.876 -4.843 1.00 0.06 N ATOM 1016 CA THR A 68 -2.936 7.952 -6.231 1.00 0.08 C ATOM 1017 C THR A 68 -3.686 6.694 -6.643 1.00 0.07 C ATOM 1018 O THR A 68 -4.736 6.749 -7.286 1.00 0.09 O ATOM 1019 CB THR A 68 -1.634 8.138 -7.032 1.00 0.11 C ATOM 1020 OG1 THR A 68 -1.282 9.528 -7.069 1.00 0.22 O ATOM 1021 CG2 THR A 68 -1.720 7.569 -8.435 1.00 0.10 C ATOM 0 H THR A 68 -1.588 7.711 -4.675 1.00 0.06 H new ATOM 0 HA THR A 68 -3.601 8.793 -6.427 1.00 0.08 H new ATOM 0 HB THR A 68 -0.853 7.576 -6.520 1.00 0.11 H new ATOM 0 HG1 THR A 68 -0.653 9.726 -6.344 1.00 0.22 H new ATOM 0 HG21 THR A 68 -0.774 7.729 -8.951 1.00 0.10 H new ATOM 0 HG22 THR A 68 -1.928 6.500 -8.382 1.00 0.10 H new ATOM 0 HG23 THR A 68 -2.520 8.068 -8.981 1.00 0.10 H new ATOM 1029 N ALA A 69 -3.127 5.574 -6.240 1.00 0.06 N ATOM 1030 CA ALA A 69 -3.701 4.265 -6.476 1.00 0.07 C ATOM 1031 C ALA A 69 -5.070 4.112 -5.834 1.00 0.10 C ATOM 1032 O ALA A 69 -6.022 3.691 -6.482 1.00 0.13 O ATOM 1033 CB ALA A 69 -2.765 3.214 -5.935 1.00 0.08 C ATOM 0 H ALA A 69 -2.244 5.546 -5.730 1.00 0.06 H new ATOM 0 HA ALA A 69 -3.833 4.144 -7.551 1.00 0.07 H new ATOM 0 HB1 ALA A 69 -3.189 2.225 -6.108 1.00 0.08 H new ATOM 0 HB2 ALA A 69 -1.802 3.289 -6.440 1.00 0.08 H new ATOM 0 HB3 ALA A 69 -2.626 3.367 -4.865 1.00 0.08 H new ATOM 1039 N THR A 70 -5.165 4.449 -4.560 1.00 0.10 N ATOM 1040 CA THR A 70 -6.385 4.209 -3.807 1.00 0.13 C ATOM 1041 C THR A 70 -7.322 5.398 -3.884 1.00 0.14 C ATOM 1042 O THR A 70 -8.545 5.256 -3.964 1.00 0.16 O ATOM 1043 CB THR A 70 -6.072 3.922 -2.330 1.00 0.13 C ATOM 1044 OG1 THR A 70 -5.475 5.078 -1.727 1.00 0.11 O ATOM 1045 CG2 THR A 70 -5.111 2.761 -2.210 1.00 0.13 C ATOM 0 H THR A 70 -4.415 4.888 -4.026 1.00 0.10 H new ATOM 0 HA THR A 70 -6.869 3.340 -4.254 1.00 0.13 H new ATOM 0 HB THR A 70 -7.005 3.675 -1.823 1.00 0.13 H new ATOM 0 HG1 THR A 70 -4.504 5.049 -1.856 1.00 0.11 H new ATOM 0 HG21 THR A 70 -4.900 2.571 -1.158 1.00 0.13 H new ATOM 0 HG22 THR A 70 -5.556 1.872 -2.657 1.00 0.13 H new ATOM 0 HG23 THR A 70 -4.183 3.002 -2.729 1.00 0.13 H new ATOM 1053 N GLY A 71 -6.722 6.572 -3.876 1.00 0.13 N ATOM 1054 CA GLY A 71 -7.482 7.795 -3.817 1.00 0.15 C ATOM 1055 C GLY A 71 -7.703 8.209 -2.386 1.00 0.19 C ATOM 1056 O GLY A 71 -8.448 9.144 -2.101 1.00 0.31 O ATOM 0 H GLY A 71 -5.711 6.700 -3.910 1.00 0.13 H new ATOM 0 HA2 GLY A 71 -6.955 8.584 -4.353 1.00 0.15 H new ATOM 0 HA3 GLY A 71 -8.442 7.658 -4.315 1.00 0.15 H new ATOM 1060 N LEU A 72 -7.053 7.477 -1.492 1.00 0.15 N ATOM 1061 CA LEU A 72 -7.180 7.682 -0.065 1.00 0.17 C ATOM 1062 C LEU A 72 -6.189 8.717 0.436 1.00 0.17 C ATOM 1063 O LEU A 72 -5.466 9.343 -0.344 1.00 0.18 O ATOM 1064 CB LEU A 72 -6.962 6.350 0.650 1.00 0.19 C ATOM 1065 CG LEU A 72 -8.016 5.289 0.343 1.00 0.26 C ATOM 1066 CD1 LEU A 72 -7.631 3.949 0.944 1.00 0.65 C ATOM 1067 CD2 LEU A 72 -9.374 5.764 0.837 1.00 0.32 C ATOM 0 H LEU A 72 -6.419 6.719 -1.744 1.00 0.15 H new ATOM 0 HA LEU A 72 -8.181 8.058 0.148 1.00 0.17 H new ATOM 0 HB2 LEU A 72 -5.982 5.961 0.376 1.00 0.19 H new ATOM 0 HB3 LEU A 72 -6.945 6.527 1.725 1.00 0.19 H new ATOM 0 HG LEU A 72 -8.076 5.143 -0.736 1.00 0.26 H new ATOM 0 HD11 LEU A 72 -8.399 3.211 0.710 1.00 0.65 H new ATOM 0 HD12 LEU A 72 -6.677 3.624 0.528 1.00 0.65 H new ATOM 0 HD13 LEU A 72 -7.540 4.048 2.026 1.00 0.65 H new ATOM 0 HD21 LEU A 72 -10.126 5.006 0.618 1.00 0.32 H new ATOM 0 HD22 LEU A 72 -9.331 5.932 1.913 1.00 0.32 H new ATOM 0 HD23 LEU A 72 -9.639 6.694 0.335 1.00 0.32 H new ATOM 1079 N ASN A 73 -6.165 8.890 1.744 1.00 0.18 N ATOM 1080 CA ASN A 73 -5.344 9.912 2.362 1.00 0.20 C ATOM 1081 C ASN A 73 -4.282 9.290 3.258 1.00 0.17 C ATOM 1082 O ASN A 73 -4.546 8.967 4.417 1.00 0.24 O ATOM 1083 CB ASN A 73 -6.232 10.850 3.172 1.00 0.29 C ATOM 1084 CG ASN A 73 -5.468 12.043 3.718 1.00 0.39 C ATOM 1085 OD1 ASN A 73 -4.468 12.477 3.139 1.00 1.08 O ATOM 1086 ND2 ASN A 73 -5.930 12.584 4.834 1.00 1.26 N ATOM 0 H ASN A 73 -6.709 8.332 2.402 1.00 0.18 H new ATOM 0 HA ASN A 73 -4.835 10.475 1.580 1.00 0.20 H new ATOM 0 HB2 ASN A 73 -7.051 11.203 2.545 1.00 0.29 H new ATOM 0 HB3 ASN A 73 -6.679 10.299 3.999 1.00 0.29 H new ATOM 0 HD21 ASN A 73 -5.456 13.388 5.245 1.00 1.26 H new ATOM 0 HD22 ASN A 73 -6.760 12.197 5.283 1.00 1.26 H new ATOM 1093 N LEU A 74 -3.084 9.111 2.715 1.00 0.10 N ATOM 1094 CA LEU A 74 -1.996 8.512 3.463 1.00 0.09 C ATOM 1095 C LEU A 74 -0.971 9.574 3.890 1.00 0.13 C ATOM 1096 O LEU A 74 -1.243 10.771 3.771 1.00 0.17 O ATOM 1097 CB LEU A 74 -1.364 7.389 2.644 1.00 0.07 C ATOM 1098 CG LEU A 74 -2.319 6.239 2.290 1.00 0.08 C ATOM 1099 CD1 LEU A 74 -3.077 6.504 0.992 1.00 0.41 C ATOM 1100 CD2 LEU A 74 -1.555 4.940 2.201 1.00 0.42 C ATOM 0 H LEU A 74 -2.846 9.374 1.759 1.00 0.10 H new ATOM 0 HA LEU A 74 -2.388 8.075 4.381 1.00 0.09 H new ATOM 0 HB2 LEU A 74 -0.966 7.810 1.721 1.00 0.07 H new ATOM 0 HB3 LEU A 74 -0.519 6.983 3.200 1.00 0.07 H new ATOM 0 HG LEU A 74 -3.059 6.167 3.087 1.00 0.08 H new ATOM 0 HD11 LEU A 74 -3.740 5.665 0.780 1.00 0.41 H new ATOM 0 HD12 LEU A 74 -3.666 7.416 1.094 1.00 0.41 H new ATOM 0 HD13 LEU A 74 -2.367 6.620 0.173 1.00 0.41 H new ATOM 0 HD21 LEU A 74 -2.241 4.131 1.950 1.00 0.42 H new ATOM 0 HD22 LEU A 74 -0.790 5.020 1.429 1.00 0.42 H new ATOM 0 HD23 LEU A 74 -1.082 4.730 3.160 1.00 0.42 H new ATOM 1112 N SER A 75 0.211 9.157 4.363 1.00 0.15 N ATOM 1113 CA SER A 75 1.091 10.083 5.088 1.00 0.22 C ATOM 1114 C SER A 75 2.570 9.878 4.741 1.00 0.15 C ATOM 1115 O SER A 75 2.933 8.859 4.162 1.00 0.12 O ATOM 1116 CB SER A 75 0.878 9.924 6.598 1.00 0.35 C ATOM 1117 OG SER A 75 1.647 10.861 7.333 1.00 0.98 O ATOM 0 H SER A 75 0.574 8.209 4.261 1.00 0.15 H new ATOM 0 HA SER A 75 0.827 11.094 4.779 1.00 0.22 H new ATOM 0 HB2 SER A 75 -0.178 10.055 6.833 1.00 0.35 H new ATOM 0 HB3 SER A 75 1.149 8.912 6.900 1.00 0.35 H new ATOM 0 HG SER A 75 1.488 10.735 8.292 1.00 0.98 H new ATOM 1123 N SER A 76 3.410 10.846 5.104 1.00 0.21 N ATOM 1124 CA SER A 76 4.832 10.844 4.743 1.00 0.22 C ATOM 1125 C SER A 76 5.544 9.550 5.160 1.00 0.18 C ATOM 1126 O SER A 76 6.208 8.903 4.348 1.00 0.23 O ATOM 1127 CB SER A 76 5.520 12.055 5.379 1.00 0.31 C ATOM 1128 OG SER A 76 5.153 12.192 6.745 1.00 1.32 O ATOM 0 H SER A 76 3.127 11.655 5.657 1.00 0.21 H new ATOM 0 HA SER A 76 4.897 10.903 3.657 1.00 0.22 H new ATOM 0 HB2 SER A 76 6.602 11.946 5.299 1.00 0.31 H new ATOM 0 HB3 SER A 76 5.249 12.959 4.834 1.00 0.31 H new ATOM 0 HG SER A 76 5.607 12.971 7.129 1.00 1.32 H new ATOM 1134 N THR A 77 5.358 9.156 6.411 1.00 0.15 N ATOM 1135 CA THR A 77 6.046 8.000 6.968 1.00 0.13 C ATOM 1136 C THR A 77 5.079 6.841 7.065 1.00 0.10 C ATOM 1137 O THR A 77 5.131 6.027 7.979 1.00 0.11 O ATOM 1138 CB THR A 77 6.631 8.318 8.349 1.00 0.18 C ATOM 1139 OG1 THR A 77 5.645 8.977 9.156 1.00 0.25 O ATOM 1140 CG2 THR A 77 7.856 9.199 8.205 1.00 0.21 C ATOM 0 H THR A 77 4.731 9.624 7.065 1.00 0.15 H new ATOM 0 HA THR A 77 6.872 7.734 6.309 1.00 0.13 H new ATOM 0 HB THR A 77 6.923 7.386 8.833 1.00 0.18 H new ATOM 0 HG1 THR A 77 6.024 9.176 10.038 1.00 0.25 H new ATOM 0 HG21 THR A 77 8.264 9.419 9.192 1.00 0.21 H new ATOM 0 HG22 THR A 77 8.608 8.682 7.609 1.00 0.21 H new ATOM 0 HG23 THR A 77 7.578 10.130 7.711 1.00 0.21 H new ATOM 1148 N LEU A 78 4.202 6.808 6.090 1.00 0.08 N ATOM 1149 CA LEU A 78 3.141 5.825 5.975 1.00 0.06 C ATOM 1150 C LEU A 78 3.671 4.396 6.151 1.00 0.05 C ATOM 1151 O LEU A 78 3.242 3.665 7.045 1.00 0.06 O ATOM 1152 CB LEU A 78 2.517 6.027 4.593 1.00 0.06 C ATOM 1153 CG LEU A 78 1.300 5.191 4.235 1.00 0.06 C ATOM 1154 CD1 LEU A 78 1.705 3.953 3.462 1.00 0.07 C ATOM 1155 CD2 LEU A 78 0.503 4.856 5.479 1.00 0.09 C ATOM 0 H LEU A 78 4.204 7.486 5.328 1.00 0.08 H new ATOM 0 HA LEU A 78 2.399 5.960 6.762 1.00 0.06 H new ATOM 0 HB2 LEU A 78 2.240 7.077 4.501 1.00 0.06 H new ATOM 0 HB3 LEU A 78 3.287 5.834 3.846 1.00 0.06 H new ATOM 0 HG LEU A 78 0.652 5.775 3.582 1.00 0.06 H new ATOM 0 HD11 LEU A 78 0.817 3.370 3.217 1.00 0.07 H new ATOM 0 HD12 LEU A 78 2.211 4.247 2.543 1.00 0.07 H new ATOM 0 HD13 LEU A 78 2.379 3.349 4.070 1.00 0.07 H new ATOM 0 HD21 LEU A 78 -0.365 4.257 5.204 1.00 0.09 H new ATOM 0 HD22 LEU A 78 1.129 4.292 6.171 1.00 0.09 H new ATOM 0 HD23 LEU A 78 0.171 5.777 5.958 1.00 0.09 H new ATOM 1167 N ILE A 79 4.603 4.018 5.297 1.00 0.05 N ATOM 1168 CA ILE A 79 5.171 2.670 5.304 1.00 0.05 C ATOM 1169 C ILE A 79 6.187 2.469 6.419 1.00 0.06 C ATOM 1170 O ILE A 79 6.868 1.444 6.481 1.00 0.07 O ATOM 1171 CB ILE A 79 5.844 2.388 3.960 1.00 0.04 C ATOM 1172 CG1 ILE A 79 7.050 3.292 3.758 1.00 0.04 C ATOM 1173 CG2 ILE A 79 4.875 2.591 2.818 1.00 0.04 C ATOM 1174 CD1 ILE A 79 7.547 3.289 2.339 1.00 0.05 C ATOM 0 H ILE A 79 4.991 4.629 4.579 1.00 0.05 H new ATOM 0 HA ILE A 79 4.347 1.977 5.477 1.00 0.05 H new ATOM 0 HB ILE A 79 6.172 1.349 3.971 1.00 0.04 H new ATOM 0 HG12 ILE A 79 6.787 4.310 4.044 1.00 0.04 H new ATOM 0 HG13 ILE A 79 7.854 2.972 4.421 1.00 0.04 H new ATOM 0 HG21 ILE A 79 5.378 2.384 1.873 1.00 0.04 H new ATOM 0 HG22 ILE A 79 4.029 1.914 2.934 1.00 0.04 H new ATOM 0 HG23 ILE A 79 4.519 3.621 2.822 1.00 0.04 H new ATOM 0 HD11 ILE A 79 8.408 3.951 2.254 1.00 0.05 H new ATOM 0 HD12 ILE A 79 7.838 2.277 2.058 1.00 0.05 H new ATOM 0 HD13 ILE A 79 6.755 3.636 1.675 1.00 0.05 H new ATOM 1186 N PHE A 80 6.290 3.443 7.293 1.00 0.08 N ATOM 1187 CA PHE A 80 7.146 3.332 8.451 1.00 0.10 C ATOM 1188 C PHE A 80 6.285 3.432 9.693 1.00 0.12 C ATOM 1189 O PHE A 80 6.738 3.213 10.815 1.00 0.19 O ATOM 1190 CB PHE A 80 8.228 4.405 8.411 1.00 0.11 C ATOM 1191 CG PHE A 80 9.119 4.269 7.205 1.00 0.11 C ATOM 1192 CD1 PHE A 80 9.438 5.369 6.430 1.00 0.12 C ATOM 1193 CD2 PHE A 80 9.615 3.025 6.832 1.00 0.12 C ATOM 1194 CE1 PHE A 80 10.237 5.236 5.311 1.00 0.14 C ATOM 1195 CE2 PHE A 80 10.414 2.883 5.716 1.00 0.14 C ATOM 1196 CZ PHE A 80 10.726 3.992 4.953 1.00 0.14 C ATOM 0 H PHE A 80 5.787 4.328 7.223 1.00 0.08 H new ATOM 0 HA PHE A 80 7.659 2.370 8.460 1.00 0.10 H new ATOM 0 HB2 PHE A 80 7.761 5.390 8.406 1.00 0.11 H new ATOM 0 HB3 PHE A 80 8.832 4.343 9.316 1.00 0.11 H new ATOM 0 HD1 PHE A 80 9.058 6.343 6.703 1.00 0.12 H new ATOM 0 HD2 PHE A 80 9.371 2.156 7.425 1.00 0.12 H new ATOM 0 HE1 PHE A 80 10.480 6.103 4.715 1.00 0.14 H new ATOM 0 HE2 PHE A 80 10.794 1.910 5.440 1.00 0.14 H new ATOM 0 HZ PHE A 80 11.351 3.888 4.078 1.00 0.14 H new ATOM 1206 N ASP A 81 5.024 3.762 9.453 1.00 0.11 N ATOM 1207 CA ASP A 81 3.994 3.678 10.460 1.00 0.13 C ATOM 1208 C ASP A 81 3.449 2.270 10.428 1.00 0.10 C ATOM 1209 O ASP A 81 3.150 1.659 11.453 1.00 0.12 O ATOM 1210 CB ASP A 81 2.861 4.644 10.150 1.00 0.18 C ATOM 1211 CG ASP A 81 2.036 4.978 11.376 1.00 0.55 C ATOM 1212 OD1 ASP A 81 0.955 4.382 11.554 1.00 0.89 O ATOM 1213 OD2 ASP A 81 2.473 5.829 12.176 1.00 0.82 O ATOM 0 H ASP A 81 4.692 4.096 8.548 1.00 0.11 H new ATOM 0 HA ASP A 81 4.409 3.931 11.436 1.00 0.13 H new ATOM 0 HB2 ASP A 81 3.274 5.562 9.732 1.00 0.18 H new ATOM 0 HB3 ASP A 81 2.215 4.209 9.388 1.00 0.18 H new ATOM 1218 N HIS A 82 3.328 1.782 9.204 1.00 0.06 N ATOM 1219 CA HIS A 82 2.845 0.457 8.917 1.00 0.05 C ATOM 1220 C HIS A 82 3.940 -0.271 8.169 1.00 0.05 C ATOM 1221 O HIS A 82 4.213 0.025 7.009 1.00 0.05 O ATOM 1222 CB HIS A 82 1.567 0.551 8.089 1.00 0.05 C ATOM 1223 CG HIS A 82 0.598 1.528 8.669 1.00 0.07 C ATOM 1224 ND1 HIS A 82 -0.303 1.204 9.656 1.00 0.10 N ATOM 1225 CD2 HIS A 82 0.456 2.855 8.449 1.00 0.09 C ATOM 1226 CE1 HIS A 82 -0.953 2.290 10.026 1.00 0.12 C ATOM 1227 NE2 HIS A 82 -0.511 3.311 9.309 1.00 0.11 N ATOM 0 H HIS A 82 3.571 2.315 8.369 1.00 0.06 H new ATOM 0 HA HIS A 82 2.604 -0.089 9.829 1.00 0.05 H new ATOM 0 HB2 HIS A 82 1.816 0.848 7.070 1.00 0.05 H new ATOM 0 HB3 HIS A 82 1.100 -0.432 8.030 1.00 0.05 H new ATOM 0 HD2 HIS A 82 1.003 3.446 7.729 1.00 0.09 H new ATOM 0 HE1 HIS A 82 -1.718 2.338 10.787 1.00 0.12 H new ATOM 0 HE2 HIS A 82 -0.835 4.275 9.383 1.00 0.11 H new ATOM 1236 N PRO A 83 4.572 -1.226 8.841 1.00 0.05 N ATOM 1237 CA PRO A 83 5.860 -1.783 8.429 1.00 0.06 C ATOM 1238 C PRO A 83 5.852 -2.438 7.057 1.00 0.05 C ATOM 1239 O PRO A 83 6.772 -2.240 6.269 1.00 0.06 O ATOM 1240 CB PRO A 83 6.162 -2.828 9.512 1.00 0.08 C ATOM 1241 CG PRO A 83 4.839 -3.141 10.122 1.00 0.09 C ATOM 1242 CD PRO A 83 4.062 -1.860 10.061 1.00 0.06 C ATOM 0 HA PRO A 83 6.605 -0.993 8.337 1.00 0.06 H new ATOM 0 HB2 PRO A 83 6.621 -3.719 9.084 1.00 0.08 H new ATOM 0 HB3 PRO A 83 6.857 -2.437 10.255 1.00 0.08 H new ATOM 0 HG2 PRO A 83 4.332 -3.935 9.575 1.00 0.09 H new ATOM 0 HG3 PRO A 83 4.951 -3.484 11.150 1.00 0.09 H new ATOM 0 HD2 PRO A 83 2.989 -2.041 10.004 1.00 0.06 H new ATOM 0 HD3 PRO A 83 4.235 -1.240 10.941 1.00 0.06 H new ATOM 1250 N THR A 84 4.828 -3.213 6.767 1.00 0.04 N ATOM 1251 CA THR A 84 4.818 -3.999 5.567 1.00 0.04 C ATOM 1252 C THR A 84 3.680 -3.580 4.671 1.00 0.03 C ATOM 1253 O THR A 84 2.724 -2.961 5.127 1.00 0.03 O ATOM 1254 CB THR A 84 4.689 -5.487 5.910 1.00 0.06 C ATOM 1255 OG1 THR A 84 3.455 -5.721 6.604 1.00 0.07 O ATOM 1256 CG2 THR A 84 5.849 -5.938 6.784 1.00 0.07 C ATOM 0 H THR A 84 3.996 -3.311 7.349 1.00 0.04 H new ATOM 0 HA THR A 84 5.758 -3.835 5.040 1.00 0.04 H new ATOM 0 HB THR A 84 4.703 -6.056 4.981 1.00 0.06 H new ATOM 0 HG1 THR A 84 3.510 -6.569 7.092 1.00 0.07 H new ATOM 0 HG21 THR A 84 5.739 -6.997 7.017 1.00 0.07 H new ATOM 0 HG22 THR A 84 6.788 -5.779 6.253 1.00 0.07 H new ATOM 0 HG23 THR A 84 5.853 -5.362 7.709 1.00 0.07 H new ATOM 1264 N PRO A 85 3.773 -3.902 3.377 1.00 0.04 N ATOM 1265 CA PRO A 85 2.682 -3.681 2.433 1.00 0.03 C ATOM 1266 C PRO A 85 1.431 -4.404 2.892 1.00 0.04 C ATOM 1267 O PRO A 85 0.320 -4.116 2.463 1.00 0.04 O ATOM 1268 CB PRO A 85 3.204 -4.277 1.121 1.00 0.04 C ATOM 1269 CG PRO A 85 4.686 -4.335 1.269 1.00 0.05 C ATOM 1270 CD PRO A 85 4.957 -4.491 2.737 1.00 0.04 C ATOM 0 HA PRO A 85 2.410 -2.630 2.336 1.00 0.03 H new ATOM 0 HB2 PRO A 85 2.788 -5.270 0.949 1.00 0.04 H new ATOM 0 HB3 PRO A 85 2.919 -3.660 0.269 1.00 0.04 H new ATOM 0 HG2 PRO A 85 5.101 -5.171 0.706 1.00 0.05 H new ATOM 0 HG3 PRO A 85 5.151 -3.428 0.882 1.00 0.05 H new ATOM 0 HD2 PRO A 85 5.081 -5.539 3.012 1.00 0.04 H new ATOM 0 HD3 PRO A 85 5.870 -3.974 3.032 1.00 0.04 H new ATOM 1278 N HIS A 86 1.642 -5.329 3.796 1.00 0.04 N ATOM 1279 CA HIS A 86 0.561 -6.036 4.443 1.00 0.04 C ATOM 1280 C HIS A 86 -0.109 -5.108 5.444 1.00 0.04 C ATOM 1281 O HIS A 86 -1.327 -4.962 5.458 1.00 0.06 O ATOM 1282 CB HIS A 86 1.122 -7.287 5.125 1.00 0.06 C ATOM 1283 CG HIS A 86 0.364 -7.756 6.333 1.00 0.10 C ATOM 1284 ND1 HIS A 86 -0.465 -8.854 6.333 1.00 0.15 N ATOM 1285 CD2 HIS A 86 0.358 -7.280 7.601 1.00 0.11 C ATOM 1286 CE1 HIS A 86 -0.947 -9.038 7.548 1.00 0.18 C ATOM 1287 NE2 HIS A 86 -0.462 -8.096 8.335 1.00 0.16 N ATOM 0 H HIS A 86 2.571 -5.615 4.106 1.00 0.04 H new ATOM 0 HA HIS A 86 -0.187 -6.350 3.715 1.00 0.04 H new ATOM 0 HB2 HIS A 86 1.148 -8.097 4.396 1.00 0.06 H new ATOM 0 HB3 HIS A 86 2.153 -7.089 5.418 1.00 0.06 H new ATOM 0 HD2 HIS A 86 0.898 -6.419 7.965 1.00 0.11 H new ATOM 0 HE1 HIS A 86 -1.623 -9.825 7.847 1.00 0.18 H new ATOM 0 HE2 HIS A 86 -0.665 -7.992 9.329 1.00 0.16 H new ATOM 1296 N ALA A 87 0.722 -4.456 6.250 1.00 0.03 N ATOM 1297 CA ALA A 87 0.255 -3.560 7.300 1.00 0.03 C ATOM 1298 C ALA A 87 -0.287 -2.289 6.695 1.00 0.03 C ATOM 1299 O ALA A 87 -1.092 -1.577 7.291 1.00 0.06 O ATOM 1300 CB ALA A 87 1.390 -3.225 8.251 1.00 0.04 C ATOM 0 H ALA A 87 1.737 -4.534 6.193 1.00 0.03 H new ATOM 0 HA ALA A 87 -0.538 -4.062 7.854 1.00 0.03 H new ATOM 0 HB1 ALA A 87 1.026 -2.555 9.030 1.00 0.04 H new ATOM 0 HB2 ALA A 87 1.765 -4.141 8.707 1.00 0.04 H new ATOM 0 HB3 ALA A 87 2.195 -2.738 7.700 1.00 0.04 H new ATOM 1306 N VAL A 88 0.173 -2.024 5.501 1.00 0.02 N ATOM 1307 CA VAL A 88 -0.205 -0.835 4.782 1.00 0.03 C ATOM 1308 C VAL A 88 -1.500 -1.057 4.041 1.00 0.03 C ATOM 1309 O VAL A 88 -2.388 -0.214 4.069 1.00 0.04 O ATOM 1310 CB VAL A 88 0.892 -0.436 3.794 1.00 0.03 C ATOM 1311 CG1 VAL A 88 0.406 0.649 2.863 1.00 0.04 C ATOM 1312 CG2 VAL A 88 2.150 -0.004 4.529 1.00 0.03 C ATOM 0 H VAL A 88 0.823 -2.628 4.998 1.00 0.02 H new ATOM 0 HA VAL A 88 -0.342 -0.030 5.504 1.00 0.03 H new ATOM 0 HB VAL A 88 1.141 -1.309 3.190 1.00 0.03 H new ATOM 0 HG11 VAL A 88 1.203 0.917 2.169 1.00 0.04 H new ATOM 0 HG12 VAL A 88 -0.457 0.288 2.303 1.00 0.04 H new ATOM 0 HG13 VAL A 88 0.121 1.526 3.444 1.00 0.04 H new ATOM 0 HG21 VAL A 88 2.916 0.275 3.806 1.00 0.03 H new ATOM 0 HG22 VAL A 88 1.924 0.851 5.166 1.00 0.03 H new ATOM 0 HG23 VAL A 88 2.514 -0.828 5.143 1.00 0.03 H new ATOM 1322 N ALA A 89 -1.611 -2.195 3.393 1.00 0.03 N ATOM 1323 CA ALA A 89 -2.820 -2.517 2.666 1.00 0.04 C ATOM 1324 C ALA A 89 -4.014 -2.577 3.598 1.00 0.04 C ATOM 1325 O ALA A 89 -5.076 -2.080 3.257 1.00 0.06 O ATOM 1326 CB ALA A 89 -2.674 -3.820 1.916 1.00 0.04 C ATOM 0 H ALA A 89 -0.884 -2.910 3.354 1.00 0.03 H new ATOM 0 HA ALA A 89 -2.989 -1.722 1.940 1.00 0.04 H new ATOM 0 HB1 ALA A 89 -3.598 -4.036 1.379 1.00 0.04 H new ATOM 0 HB2 ALA A 89 -1.851 -3.741 1.205 1.00 0.04 H new ATOM 0 HB3 ALA A 89 -2.467 -4.625 2.622 1.00 0.04 H new ATOM 1332 N GLU A 90 -3.843 -3.149 4.791 1.00 0.04 N ATOM 1333 CA GLU A 90 -4.944 -3.197 5.743 1.00 0.05 C ATOM 1334 C GLU A 90 -5.167 -1.810 6.328 1.00 0.05 C ATOM 1335 O GLU A 90 -6.256 -1.472 6.793 1.00 0.07 O ATOM 1336 CB GLU A 90 -4.665 -4.214 6.844 1.00 0.08 C ATOM 1337 CG GLU A 90 -3.317 -4.030 7.504 1.00 0.11 C ATOM 1338 CD GLU A 90 -3.082 -5.019 8.622 1.00 0.21 C ATOM 1339 OE1 GLU A 90 -3.393 -4.693 9.788 1.00 0.34 O ATOM 1340 OE2 GLU A 90 -2.599 -6.131 8.341 1.00 0.30 O ATOM 0 H GLU A 90 -2.974 -3.575 5.112 1.00 0.04 H new ATOM 0 HA GLU A 90 -5.849 -3.514 5.226 1.00 0.05 H new ATOM 0 HB2 GLU A 90 -5.445 -4.141 7.602 1.00 0.08 H new ATOM 0 HB3 GLU A 90 -4.721 -5.218 6.424 1.00 0.08 H new ATOM 0 HG2 GLU A 90 -2.532 -4.138 6.756 1.00 0.11 H new ATOM 0 HG3 GLU A 90 -3.244 -3.016 7.898 1.00 0.11 H new ATOM 1347 N HIS A 91 -4.112 -1.011 6.289 1.00 0.05 N ATOM 1348 CA HIS A 91 -4.182 0.383 6.667 1.00 0.05 C ATOM 1349 C HIS A 91 -5.019 1.168 5.660 1.00 0.05 C ATOM 1350 O HIS A 91 -5.583 2.211 5.981 1.00 0.06 O ATOM 1351 CB HIS A 91 -2.775 0.969 6.781 1.00 0.05 C ATOM 1352 CG HIS A 91 -2.755 2.459 6.807 1.00 0.06 C ATOM 1353 ND1 HIS A 91 -3.126 3.205 7.901 1.00 0.08 N ATOM 1354 CD2 HIS A 91 -2.430 3.336 5.841 1.00 0.07 C ATOM 1355 CE1 HIS A 91 -3.026 4.486 7.605 1.00 0.10 C ATOM 1356 NE2 HIS A 91 -2.604 4.596 6.359 1.00 0.09 N ATOM 0 H HIS A 91 -3.184 -1.316 5.993 1.00 0.05 H new ATOM 0 HA HIS A 91 -4.666 0.459 7.641 1.00 0.05 H new ATOM 0 HB2 HIS A 91 -2.304 0.591 7.688 1.00 0.05 H new ATOM 0 HB3 HIS A 91 -2.175 0.620 5.941 1.00 0.05 H new ATOM 0 HD2 HIS A 91 -2.094 3.094 4.843 1.00 0.07 H new ATOM 0 HE1 HIS A 91 -3.251 5.307 8.270 1.00 0.10 H new ATOM 0 HE2 HIS A 91 -2.435 5.471 5.863 1.00 0.09 H new ATOM 1365 N LEU A 92 -5.083 0.670 4.440 1.00 0.05 N ATOM 1366 CA LEU A 92 -5.890 1.289 3.403 1.00 0.06 C ATOM 1367 C LEU A 92 -7.362 1.023 3.659 1.00 0.08 C ATOM 1368 O LEU A 92 -8.211 1.758 3.191 1.00 0.12 O ATOM 1369 CB LEU A 92 -5.434 0.804 2.021 1.00 0.07 C ATOM 1370 CG LEU A 92 -4.327 1.663 1.394 1.00 0.07 C ATOM 1371 CD1 LEU A 92 -3.329 2.126 2.442 1.00 0.07 C ATOM 1372 CD2 LEU A 92 -3.605 0.896 0.309 1.00 0.09 C ATOM 0 H LEU A 92 -4.583 -0.167 4.140 1.00 0.05 H new ATOM 0 HA LEU A 92 -5.752 2.370 3.425 1.00 0.06 H new ATOM 0 HB2 LEU A 92 -5.079 -0.223 2.106 1.00 0.07 H new ATOM 0 HB3 LEU A 92 -6.293 0.790 1.350 1.00 0.07 H new ATOM 0 HG LEU A 92 -4.803 2.540 0.956 1.00 0.07 H new ATOM 0 HD11 LEU A 92 -2.557 2.732 1.967 1.00 0.07 H new ATOM 0 HD12 LEU A 92 -3.844 2.720 3.197 1.00 0.07 H new ATOM 0 HD13 LEU A 92 -2.869 1.258 2.915 1.00 0.07 H new ATOM 0 HD21 LEU A 92 -2.825 1.523 -0.122 1.00 0.09 H new ATOM 0 HD22 LEU A 92 -3.156 -0.001 0.735 1.00 0.09 H new ATOM 0 HD23 LEU A 92 -4.314 0.612 -0.469 1.00 0.09 H new ATOM 1384 N LEU A 93 -7.638 0.022 4.488 1.00 0.08 N ATOM 1385 CA LEU A 93 -9.012 -0.334 4.853 1.00 0.10 C ATOM 1386 C LEU A 93 -9.509 0.666 5.864 1.00 0.11 C ATOM 1387 O LEU A 93 -10.690 0.992 5.934 1.00 0.13 O ATOM 1388 CB LEU A 93 -9.090 -1.724 5.475 1.00 0.12 C ATOM 1389 CG LEU A 93 -8.973 -2.919 4.528 1.00 0.13 C ATOM 1390 CD1 LEU A 93 -7.917 -2.687 3.466 1.00 0.44 C ATOM 1391 CD2 LEU A 93 -8.632 -4.153 5.334 1.00 0.42 C ATOM 0 H LEU A 93 -6.926 -0.563 4.925 1.00 0.08 H new ATOM 0 HA LEU A 93 -9.619 -0.329 3.948 1.00 0.10 H new ATOM 0 HB2 LEU A 93 -8.300 -1.805 6.221 1.00 0.12 H new ATOM 0 HB3 LEU A 93 -10.039 -1.804 6.005 1.00 0.12 H new ATOM 0 HG LEU A 93 -9.927 -3.053 4.019 1.00 0.13 H new ATOM 0 HD11 LEU A 93 -7.862 -3.557 2.811 1.00 0.44 H new ATOM 0 HD12 LEU A 93 -8.179 -1.807 2.879 1.00 0.44 H new ATOM 0 HD13 LEU A 93 -6.950 -2.530 3.943 1.00 0.44 H new ATOM 0 HD21 LEU A 93 -8.546 -5.011 4.667 1.00 0.42 H new ATOM 0 HD22 LEU A 93 -7.685 -4.000 5.851 1.00 0.42 H new ATOM 0 HD23 LEU A 93 -9.419 -4.339 6.065 1.00 0.42 H new ATOM 1403 N GLU A 94 -8.555 1.149 6.639 1.00 0.11 N ATOM 1404 CA GLU A 94 -8.788 2.165 7.644 1.00 0.13 C ATOM 1405 C GLU A 94 -9.414 3.396 7.006 1.00 0.14 C ATOM 1406 O GLU A 94 -10.182 4.124 7.632 1.00 0.17 O ATOM 1407 CB GLU A 94 -7.450 2.539 8.271 1.00 0.15 C ATOM 1408 CG GLU A 94 -6.793 1.426 9.071 1.00 0.26 C ATOM 1409 CD GLU A 94 -7.616 0.979 10.254 1.00 0.44 C ATOM 1410 OE1 GLU A 94 -8.059 -0.185 10.274 1.00 0.59 O ATOM 1411 OE2 GLU A 94 -7.847 1.801 11.161 1.00 0.64 O ATOM 0 H GLU A 94 -7.584 0.841 6.586 1.00 0.11 H new ATOM 0 HA GLU A 94 -9.468 1.782 8.405 1.00 0.13 H new ATOM 0 HB2 GLU A 94 -6.768 2.852 7.480 1.00 0.15 H new ATOM 0 HB3 GLU A 94 -7.597 3.399 8.924 1.00 0.15 H new ATOM 0 HG2 GLU A 94 -6.616 0.573 8.416 1.00 0.26 H new ATOM 0 HG3 GLU A 94 -5.819 1.766 9.422 1.00 0.26 H new ATOM 1418 N GLN A 95 -9.073 3.608 5.744 1.00 0.12 N ATOM 1419 CA GLN A 95 -9.509 4.781 5.012 1.00 0.14 C ATOM 1420 C GLN A 95 -10.851 4.522 4.326 1.00 0.15 C ATOM 1421 O GLN A 95 -11.587 5.450 3.987 1.00 0.16 O ATOM 1422 CB GLN A 95 -8.461 5.100 3.953 1.00 0.13 C ATOM 1423 CG GLN A 95 -7.050 4.732 4.370 1.00 0.11 C ATOM 1424 CD GLN A 95 -6.475 5.679 5.388 1.00 0.14 C ATOM 1425 OE1 GLN A 95 -6.768 6.873 5.393 1.00 0.18 O ATOM 1426 NE2 GLN A 95 -5.675 5.135 6.273 1.00 0.13 N ATOM 0 H GLN A 95 -8.488 2.972 5.202 1.00 0.12 H new ATOM 0 HA GLN A 95 -9.629 5.614 5.704 1.00 0.14 H new ATOM 0 HB2 GLN A 95 -8.710 4.569 3.034 1.00 0.13 H new ATOM 0 HB3 GLN A 95 -8.498 6.165 3.725 1.00 0.13 H new ATOM 0 HG2 GLN A 95 -7.049 3.722 4.780 1.00 0.11 H new ATOM 0 HG3 GLN A 95 -6.408 4.719 3.489 1.00 0.11 H new ATOM 0 HE21 GLN A 95 -5.464 4.138 6.225 1.00 0.13 H new ATOM 0 HE22 GLN A 95 -5.264 5.708 7.010 1.00 0.13 H new ATOM 1435 N ILE A 96 -11.152 3.243 4.133 1.00 0.16 N ATOM 1436 CA ILE A 96 -12.290 2.807 3.340 1.00 0.19 C ATOM 1437 C ILE A 96 -13.615 3.023 4.064 1.00 0.24 C ATOM 1438 O ILE A 96 -13.738 2.779 5.261 1.00 0.25 O ATOM 1439 CB ILE A 96 -12.084 1.332 2.974 1.00 0.17 C ATOM 1440 CG1 ILE A 96 -10.761 1.217 2.240 1.00 0.15 C ATOM 1441 CG2 ILE A 96 -13.208 0.768 2.130 1.00 0.19 C ATOM 1442 CD1 ILE A 96 -10.754 1.863 0.867 1.00 0.19 C ATOM 0 H ILE A 96 -10.608 2.475 4.526 1.00 0.16 H new ATOM 0 HA ILE A 96 -12.346 3.410 2.434 1.00 0.19 H new ATOM 0 HB ILE A 96 -12.079 0.744 3.892 1.00 0.17 H new ATOM 0 HG12 ILE A 96 -9.980 1.673 2.848 1.00 0.15 H new ATOM 0 HG13 ILE A 96 -10.507 0.162 2.134 1.00 0.15 H new ATOM 0 HG21 ILE A 96 -13.004 -0.279 1.904 1.00 0.19 H new ATOM 0 HG22 ILE A 96 -14.148 0.844 2.677 1.00 0.19 H new ATOM 0 HG23 ILE A 96 -13.283 1.332 1.200 1.00 0.19 H new ATOM 0 HD11 ILE A 96 -9.772 1.736 0.410 1.00 0.19 H new ATOM 0 HD12 ILE A 96 -11.510 1.391 0.239 1.00 0.19 H new ATOM 0 HD13 ILE A 96 -10.974 2.926 0.964 1.00 0.19 H new ATOM 1454 N PRO A 97 -14.619 3.486 3.312 1.00 0.27 N ATOM 1455 CA PRO A 97 -15.910 3.937 3.845 1.00 0.33 C ATOM 1456 C PRO A 97 -16.852 2.806 4.274 1.00 0.35 C ATOM 1457 O PRO A 97 -17.710 2.373 3.501 1.00 0.36 O ATOM 1458 CB PRO A 97 -16.504 4.683 2.655 1.00 0.36 C ATOM 1459 CG PRO A 97 -15.966 3.952 1.484 1.00 0.33 C ATOM 1460 CD PRO A 97 -14.564 3.607 1.849 1.00 0.28 C ATOM 0 HA PRO A 97 -15.779 4.523 4.755 1.00 0.33 H new ATOM 0 HB2 PRO A 97 -17.594 4.665 2.673 1.00 0.36 H new ATOM 0 HB3 PRO A 97 -16.203 5.731 2.647 1.00 0.36 H new ATOM 0 HG2 PRO A 97 -16.551 3.056 1.277 1.00 0.33 H new ATOM 0 HG3 PRO A 97 -15.999 4.569 0.586 1.00 0.33 H new ATOM 0 HD2 PRO A 97 -14.243 2.677 1.380 1.00 0.28 H new ATOM 0 HD3 PRO A 97 -13.864 4.381 1.535 1.00 0.28 H new ATOM 1468 N GLY A 98 -16.690 2.330 5.501 1.00 0.36 N ATOM 1469 CA GLY A 98 -17.628 1.365 6.069 1.00 0.39 C ATOM 1470 C GLY A 98 -17.400 -0.054 5.584 1.00 0.38 C ATOM 1471 O GLY A 98 -17.248 -0.977 6.382 1.00 0.42 O ATOM 0 H GLY A 98 -15.924 2.593 6.121 1.00 0.36 H new ATOM 0 HA2 GLY A 98 -17.547 1.387 7.156 1.00 0.39 H new ATOM 0 HA3 GLY A 98 -18.645 1.668 5.819 1.00 0.39 H new ATOM 1475 N ILE A 99 -17.397 -0.218 4.268 1.00 0.34 N ATOM 1476 CA ILE A 99 -17.145 -1.509 3.630 1.00 0.34 C ATOM 1477 C ILE A 99 -15.809 -2.098 4.060 1.00 0.37 C ATOM 1478 O ILE A 99 -15.639 -3.316 4.092 1.00 0.59 O ATOM 1479 CB ILE A 99 -17.139 -1.378 2.095 1.00 0.32 C ATOM 1480 CG1 ILE A 99 -16.641 0.011 1.699 1.00 0.39 C ATOM 1481 CG2 ILE A 99 -18.523 -1.643 1.528 1.00 0.34 C ATOM 1482 CD1 ILE A 99 -15.864 0.045 0.408 1.00 0.29 C ATOM 0 H ILE A 99 -17.569 0.541 3.609 1.00 0.34 H new ATOM 0 HA ILE A 99 -17.952 -2.170 3.946 1.00 0.34 H new ATOM 0 HB ILE A 99 -16.463 -2.124 1.677 1.00 0.32 H new ATOM 0 HG12 ILE A 99 -17.497 0.680 1.612 1.00 0.39 H new ATOM 0 HG13 ILE A 99 -16.011 0.401 2.499 1.00 0.39 H new ATOM 0 HG21 ILE A 99 -18.496 -1.545 0.443 1.00 0.34 H new ATOM 0 HG22 ILE A 99 -18.838 -2.652 1.794 1.00 0.34 H new ATOM 0 HG23 ILE A 99 -19.229 -0.922 1.940 1.00 0.34 H new ATOM 0 HD11 ILE A 99 -15.548 1.067 0.201 1.00 0.29 H new ATOM 0 HD12 ILE A 99 -14.987 -0.596 0.494 1.00 0.29 H new ATOM 0 HD13 ILE A 99 -16.495 -0.312 -0.406 1.00 0.29 H new ATOM 1494 N GLY A 100 -14.864 -1.229 4.372 1.00 0.26 N ATOM 1495 CA GLY A 100 -13.553 -1.669 4.775 1.00 0.28 C ATOM 1496 C GLY A 100 -13.251 -1.274 6.202 1.00 0.56 C ATOM 1497 O GLY A 100 -12.508 -2.003 6.886 1.00 1.33 O ATOM 1498 OXT GLY A 100 -13.783 -0.238 6.658 1.00 1.31 O ATOM 0 H GLY A 100 -14.986 -0.217 4.352 1.00 0.26 H new ATOM 0 HA2 GLY A 100 -13.484 -2.752 4.674 1.00 0.28 H new ATOM 0 HA3 GLY A 100 -12.803 -1.239 4.111 1.00 0.28 H new TER 1502 GLY A 100