USER MOD reduce.3.24.130724 H: found=0, std=0, add=520, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 520 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 Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.106 X(o=-0.11,f=-0.0031) USER MOD Single : A 9 GLN : amide:sc= -0.0601 K(o=-0.06,f=-1.9!) USER MOD Single : A 11 GLN : amide:sc= -0.0182 K(o=-0.018,f=-1.3) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot -160:sc= -0.158 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HD1:sc=-0.00514 X(o=-0.0051,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0.0652 USER MOD Single : A 34 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0192) USER MOD Single : A 37 THR OG1 : rot 70:sc= -3.06! USER MOD Single : A 39 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0215) USER MOD Single : A 40 LYS NZ :NH3+ -140:sc= -0.621 (180deg=-2.27!) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ -161:sc= -0.0282 (180deg=-0.248) USER MOD Single : A 56 GLN : amide:sc= -0.121 X(o=-0.12,f=-0.12) USER MOD Single : A 57 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0634) USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00196) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 6 -2.040 -0.590 -0.682 1.00 74.20 N ATOM 2 CA TYR A 6 -1.431 -0.469 -2.001 1.00 53.12 C ATOM 3 C TYR A 6 -1.395 -1.819 -2.711 1.00 22.13 C ATOM 4 O TYR A 6 -1.800 -2.837 -2.151 1.00 34.13 O ATOM 5 CB TYR A 6 -0.015 0.096 -1.882 1.00 64.50 C ATOM 6 CG TYR A 6 0.099 1.244 -0.906 1.00 2.43 C ATOM 7 CD1 TYR A 6 -0.612 2.422 -1.102 1.00 30.35 C ATOM 8 CD2 TYR A 6 0.918 1.152 0.213 1.00 34.05 C ATOM 9 CE1 TYR A 6 -0.510 3.474 -0.212 1.00 52.04 C ATOM 10 CE2 TYR A 6 1.024 2.199 1.109 1.00 64.33 C ATOM 11 CZ TYR A 6 0.309 3.358 0.891 1.00 31.32 C ATOM 12 OH TYR A 6 0.412 4.403 1.780 1.00 51.20 O ATOM 0 HA TYR A 6 -2.039 0.215 -2.593 1.00 53.12 H new ATOM 0 HB2 TYR A 6 0.660 -0.701 -1.572 1.00 64.50 H new ATOM 0 HB3 TYR A 6 0.317 0.431 -2.865 1.00 64.50 H new ATOM 0 HD1 TYR A 6 -1.255 2.517 -1.964 1.00 30.35 H new ATOM 0 HD2 TYR A 6 1.481 0.247 0.385 1.00 34.05 H new ATOM 0 HE1 TYR A 6 -1.069 4.383 -0.380 1.00 52.04 H new ATOM 0 HE2 TYR A 6 1.663 2.110 1.975 1.00 64.33 H new ATOM 0 HH TYR A 6 1.029 4.159 2.502 1.00 51.20 H new ATOM 22 N GLN A 7 -0.905 -1.818 -3.946 1.00 50.12 N ATOM 23 CA GLN A 7 -0.815 -3.042 -4.733 1.00 31.20 C ATOM 24 C GLN A 7 -0.258 -4.188 -3.895 1.00 35.32 C ATOM 25 O GLN A 7 0.028 -4.021 -2.709 1.00 61.02 O ATOM 26 CB GLN A 7 0.066 -2.819 -5.963 1.00 64.41 C ATOM 27 CG GLN A 7 -0.720 -2.650 -7.253 1.00 14.23 C ATOM 28 CD GLN A 7 -1.182 -1.223 -7.471 1.00 53.42 C ATOM 29 OE1 GLN A 7 -2.376 -0.960 -7.622 1.00 61.31 O ATOM 30 NE2 GLN A 7 -0.237 -0.290 -7.489 1.00 61.31 N ATOM 0 H GLN A 7 -0.564 -0.983 -4.423 1.00 50.12 H new ATOM 0 HA GLN A 7 -1.820 -3.309 -5.059 1.00 31.20 H new ATOM 0 HB2 GLN A 7 0.681 -1.933 -5.803 1.00 64.41 H new ATOM 0 HB3 GLN A 7 0.746 -3.664 -6.070 1.00 64.41 H new ATOM 0 HG2 GLN A 7 -0.101 -2.960 -8.095 1.00 14.23 H new ATOM 0 HG3 GLN A 7 -1.587 -3.310 -7.235 1.00 14.23 H new ATOM 0 HE21 GLN A 7 0.740 -0.552 -7.360 1.00 61.31 H new ATOM 0 HE22 GLN A 7 -0.489 0.688 -7.632 1.00 61.31 H new ATOM 39 N ASP A 8 -0.108 -5.352 -4.518 1.00 55.20 N ATOM 40 CA ASP A 8 0.415 -6.526 -3.830 1.00 34.15 C ATOM 41 C ASP A 8 1.430 -6.124 -2.765 1.00 24.22 C ATOM 42 O ASP A 8 1.475 -6.711 -1.684 1.00 0.00 O ATOM 43 CB ASP A 8 1.059 -7.486 -4.831 1.00 4.31 C ATOM 44 CG ASP A 8 0.041 -8.138 -5.746 1.00 24.04 C ATOM 45 OD1 ASP A 8 -1.137 -8.240 -5.345 1.00 53.11 O ATOM 46 OD2 ASP A 8 0.423 -8.546 -6.862 1.00 42.12 O ATOM 0 H ASP A 8 -0.341 -5.507 -5.499 1.00 55.20 H new ATOM 0 HA ASP A 8 -0.418 -7.031 -3.340 1.00 34.15 H new ATOM 0 HB2 ASP A 8 1.789 -6.944 -5.432 1.00 4.31 H new ATOM 0 HB3 ASP A 8 1.604 -8.259 -4.289 1.00 4.31 H new ATOM 51 N GLN A 9 2.244 -5.122 -3.079 1.00 43.51 N ATOM 52 CA GLN A 9 3.261 -4.643 -2.150 1.00 33.15 C ATOM 53 C GLN A 9 2.693 -4.519 -0.739 1.00 64.23 C ATOM 54 O GLN A 9 3.294 -4.992 0.225 1.00 63.23 O ATOM 55 CB GLN A 9 3.809 -3.292 -2.612 1.00 24.22 C ATOM 56 CG GLN A 9 4.797 -3.398 -3.763 1.00 31.23 C ATOM 57 CD GLN A 9 4.926 -2.104 -4.542 1.00 74.53 C ATOM 58 OE1 GLN A 9 4.150 -1.168 -4.346 1.00 62.21 O ATOM 59 NE2 GLN A 9 5.908 -2.045 -5.433 1.00 65.23 N ATOM 0 H GLN A 9 2.219 -4.626 -3.970 1.00 43.51 H new ATOM 0 HA GLN A 9 4.073 -5.370 -2.133 1.00 33.15 H new ATOM 0 HB2 GLN A 9 2.977 -2.656 -2.915 1.00 24.22 H new ATOM 0 HB3 GLN A 9 4.296 -2.800 -1.770 1.00 24.22 H new ATOM 0 HG2 GLN A 9 5.774 -3.682 -3.373 1.00 31.23 H new ATOM 0 HG3 GLN A 9 4.480 -4.193 -4.437 1.00 31.23 H new ATOM 0 HE21 GLN A 9 6.528 -2.845 -5.563 1.00 65.23 H new ATOM 0 HE22 GLN A 9 6.043 -1.200 -5.988 1.00 65.23 H new ATOM 68 N GLU A 10 1.533 -3.880 -0.627 1.00 42.13 N ATOM 69 CA GLU A 10 0.886 -3.693 0.666 1.00 24.31 C ATOM 70 C GLU A 10 0.254 -4.995 1.151 1.00 2.21 C ATOM 71 O GLU A 10 0.296 -5.311 2.340 1.00 71.03 O ATOM 72 CB GLU A 10 -0.179 -2.599 0.575 1.00 11.23 C ATOM 73 CG GLU A 10 -0.700 -2.142 1.928 1.00 62.52 C ATOM 74 CD GLU A 10 -2.209 -1.997 1.953 1.00 20.43 C ATOM 75 OE1 GLU A 10 -2.896 -2.847 1.348 1.00 52.52 O ATOM 76 OE2 GLU A 10 -2.703 -1.036 2.578 1.00 43.51 O ATOM 0 H GLU A 10 1.022 -3.483 -1.416 1.00 42.13 H new ATOM 0 HA GLU A 10 1.648 -3.389 1.384 1.00 24.31 H new ATOM 0 HB2 GLU A 10 0.238 -1.741 0.047 1.00 11.23 H new ATOM 0 HB3 GLU A 10 -1.014 -2.966 -0.022 1.00 11.23 H new ATOM 0 HG2 GLU A 10 -0.395 -2.858 2.691 1.00 62.52 H new ATOM 0 HG3 GLU A 10 -0.243 -1.187 2.186 1.00 62.52 H new ATOM 83 N GLN A 11 -0.331 -5.744 0.222 1.00 43.20 N ATOM 84 CA GLN A 11 -0.973 -7.010 0.555 1.00 43.02 C ATOM 85 C GLN A 11 0.036 -7.995 1.137 1.00 73.25 C ATOM 86 O GLN A 11 -0.322 -8.876 1.919 1.00 14.51 O ATOM 87 CB GLN A 11 -1.634 -7.612 -0.686 1.00 35.11 C ATOM 88 CG GLN A 11 -2.626 -6.678 -1.361 1.00 4.33 C ATOM 89 CD GLN A 11 -3.592 -7.410 -2.271 1.00 24.31 C ATOM 90 OE1 GLN A 11 -3.508 -8.628 -2.433 1.00 21.13 O ATOM 91 NE2 GLN A 11 -4.517 -6.670 -2.871 1.00 64.42 N ATOM 0 H GLN A 11 -0.374 -5.496 -0.767 1.00 43.20 H new ATOM 0 HA GLN A 11 -1.738 -6.815 1.307 1.00 43.02 H new ATOM 0 HB2 GLN A 11 -0.860 -7.886 -1.403 1.00 35.11 H new ATOM 0 HB3 GLN A 11 -2.147 -8.531 -0.404 1.00 35.11 H new ATOM 0 HG2 GLN A 11 -3.189 -6.140 -0.598 1.00 4.33 H new ATOM 0 HG3 GLN A 11 -2.081 -5.933 -1.941 1.00 4.33 H new ATOM 0 HE21 GLN A 11 -4.550 -5.664 -2.708 1.00 64.42 H new ATOM 0 HE22 GLN A 11 -5.195 -7.108 -3.495 1.00 64.42 H new ATOM 100 N ARG A 12 1.298 -7.841 0.749 1.00 75.13 N ATOM 101 CA ARG A 12 2.357 -8.718 1.231 1.00 65.44 C ATOM 102 C ARG A 12 2.747 -8.365 2.663 1.00 15.11 C ATOM 103 O ARG A 12 2.711 -9.214 3.554 1.00 72.41 O ATOM 104 CB ARG A 12 3.583 -8.622 0.319 1.00 15.44 C ATOM 105 CG ARG A 12 3.585 -9.641 -0.808 1.00 22.22 C ATOM 106 CD ARG A 12 4.340 -10.902 -0.417 1.00 35.35 C ATOM 107 NE ARG A 12 3.481 -11.863 0.271 1.00 55.13 N ATOM 108 CZ ARG A 12 3.917 -13.015 0.767 1.00 72.31 C ATOM 109 NH1 ARG A 12 5.195 -13.348 0.653 1.00 20.41 N ATOM 110 NH2 ARG A 12 3.074 -13.837 1.379 1.00 13.00 N ATOM 0 H ARG A 12 1.611 -7.117 0.102 1.00 75.13 H new ATOM 0 HA ARG A 12 1.981 -9.741 1.217 1.00 65.44 H new ATOM 0 HB2 ARG A 12 3.630 -7.620 -0.108 1.00 15.44 H new ATOM 0 HB3 ARG A 12 4.483 -8.755 0.919 1.00 15.44 H new ATOM 0 HG2 ARG A 12 2.559 -9.897 -1.071 1.00 22.22 H new ATOM 0 HG3 ARG A 12 4.041 -9.203 -1.696 1.00 22.22 H new ATOM 0 HD2 ARG A 12 4.759 -11.365 -1.310 1.00 35.35 H new ATOM 0 HD3 ARG A 12 5.178 -10.638 0.228 1.00 35.35 H new ATOM 0 HE ARG A 12 2.492 -11.637 0.376 1.00 55.13 H new ATOM 0 HH11 ARG A 12 5.846 -12.719 0.183 1.00 20.41 H new ATOM 0 HH12 ARG A 12 5.527 -14.233 1.035 1.00 20.41 H new ATOM 0 HH21 ARG A 12 2.090 -13.584 1.469 1.00 13.00 H new ATOM 0 HH22 ARG A 12 3.410 -14.722 1.760 1.00 13.00 H new ATOM 124 N ILE A 13 3.118 -7.107 2.876 1.00 21.25 N ATOM 125 CA ILE A 13 3.513 -6.642 4.200 1.00 20.02 C ATOM 126 C ILE A 13 2.409 -6.891 5.222 1.00 2.14 C ATOM 127 O ILE A 13 2.681 -7.199 6.384 1.00 60.04 O ATOM 128 CB ILE A 13 3.858 -5.141 4.190 1.00 64.24 C ATOM 129 CG1 ILE A 13 2.697 -4.332 3.608 1.00 30.33 C ATOM 130 CG2 ILE A 13 5.132 -4.896 3.394 1.00 30.41 C ATOM 131 CD1 ILE A 13 2.972 -2.847 3.535 1.00 44.24 C ATOM 0 H ILE A 13 3.153 -6.392 2.149 1.00 21.25 H new ATOM 0 HA ILE A 13 4.401 -7.209 4.481 1.00 20.02 H new ATOM 0 HB ILE A 13 4.025 -4.815 5.217 1.00 64.24 H new ATOM 0 HG12 ILE A 13 2.473 -4.701 2.607 1.00 30.33 H new ATOM 0 HG13 ILE A 13 1.808 -4.499 4.216 1.00 30.33 H new ATOM 0 HG21 ILE A 13 5.363 -3.831 3.396 1.00 30.41 H new ATOM 0 HG22 ILE A 13 5.956 -5.447 3.848 1.00 30.41 H new ATOM 0 HG23 ILE A 13 4.991 -5.235 2.368 1.00 30.41 H new ATOM 0 HD11 ILE A 13 2.106 -2.337 3.113 1.00 44.24 H new ATOM 0 HD12 ILE A 13 3.166 -2.463 4.537 1.00 44.24 H new ATOM 0 HD13 ILE A 13 3.842 -2.669 2.903 1.00 44.24 H new ATOM 143 N LEU A 14 1.163 -6.757 4.783 1.00 33.20 N ATOM 144 CA LEU A 14 0.016 -6.970 5.659 1.00 13.41 C ATOM 145 C LEU A 14 -0.071 -8.427 6.100 1.00 65.44 C ATOM 146 O LEU A 14 -0.225 -8.721 7.285 1.00 33.12 O ATOM 147 CB LEU A 14 -1.276 -6.562 4.948 1.00 32.44 C ATOM 148 CG LEU A 14 -2.264 -5.735 5.772 1.00 24.34 C ATOM 149 CD1 LEU A 14 -3.442 -5.301 4.915 1.00 41.32 C ATOM 150 CD2 LEU A 14 -2.744 -6.526 6.980 1.00 21.34 C ATOM 0 H LEU A 14 0.921 -6.502 3.826 1.00 33.20 H new ATOM 0 HA LEU A 14 0.148 -6.350 6.546 1.00 13.41 H new ATOM 0 HB2 LEU A 14 -1.012 -5.993 4.056 1.00 32.44 H new ATOM 0 HB3 LEU A 14 -1.783 -7.466 4.611 1.00 32.44 H new ATOM 0 HG LEU A 14 -1.752 -4.841 6.128 1.00 24.34 H new ATOM 0 HD11 LEU A 14 -4.134 -4.714 5.518 1.00 41.32 H new ATOM 0 HD12 LEU A 14 -3.083 -4.696 4.083 1.00 41.32 H new ATOM 0 HD13 LEU A 14 -3.955 -6.182 4.529 1.00 41.32 H new ATOM 0 HD21 LEU A 14 -3.446 -5.922 7.555 1.00 21.34 H new ATOM 0 HD22 LEU A 14 -3.239 -7.437 6.645 1.00 21.34 H new ATOM 0 HD23 LEU A 14 -1.891 -6.786 7.607 1.00 21.34 H new ATOM 162 N LYS A 15 0.033 -9.338 5.137 1.00 13.24 N ATOM 163 CA LYS A 15 -0.030 -10.766 5.425 1.00 42.11 C ATOM 164 C LYS A 15 1.266 -11.248 6.069 1.00 32.53 C ATOM 165 O LYS A 15 1.317 -12.336 6.645 1.00 0.41 O ATOM 166 CB LYS A 15 -0.298 -11.554 4.141 1.00 63.32 C ATOM 167 CG LYS A 15 -1.714 -11.398 3.615 1.00 10.42 C ATOM 168 CD LYS A 15 -1.877 -12.044 2.250 1.00 62.22 C ATOM 169 CE LYS A 15 -3.342 -12.162 1.860 1.00 53.10 C ATOM 170 NZ LYS A 15 -3.978 -13.373 2.450 1.00 44.31 N ATOM 0 H LYS A 15 0.161 -9.112 4.151 1.00 13.24 H new ATOM 0 HA LYS A 15 -0.848 -10.935 6.125 1.00 42.11 H new ATOM 0 HB2 LYS A 15 0.404 -11.229 3.373 1.00 63.32 H new ATOM 0 HB3 LYS A 15 -0.102 -12.610 4.326 1.00 63.32 H new ATOM 0 HG2 LYS A 15 -2.415 -11.848 4.317 1.00 10.42 H new ATOM 0 HG3 LYS A 15 -1.964 -10.339 3.549 1.00 10.42 H new ATOM 0 HD2 LYS A 15 -1.347 -11.455 1.502 1.00 62.22 H new ATOM 0 HD3 LYS A 15 -1.421 -13.034 2.258 1.00 62.22 H new ATOM 0 HE2 LYS A 15 -3.878 -11.273 2.191 1.00 53.10 H new ATOM 0 HE3 LYS A 15 -3.427 -12.200 0.774 1.00 53.10 H new ATOM 0 HZ1 LYS A 15 -4.976 -13.417 2.161 1.00 44.31 H new ATOM 0 HZ2 LYS A 15 -3.482 -14.224 2.115 1.00 44.31 H new ATOM 0 HZ3 LYS A 15 -3.920 -13.325 3.487 1.00 44.31 H new ATOM 184 N PHE A 16 2.310 -10.433 5.970 1.00 63.02 N ATOM 185 CA PHE A 16 3.606 -10.777 6.544 1.00 41.14 C ATOM 186 C PHE A 16 3.551 -10.748 8.068 1.00 13.32 C ATOM 187 O PHE A 16 3.721 -11.775 8.727 1.00 41.51 O ATOM 188 CB PHE A 16 4.682 -9.811 6.043 1.00 70.25 C ATOM 189 CG PHE A 16 5.937 -9.831 6.868 1.00 72.43 C ATOM 190 CD1 PHE A 16 6.529 -11.033 7.223 1.00 14.33 C ATOM 191 CD2 PHE A 16 6.525 -8.649 7.287 1.00 31.12 C ATOM 192 CE1 PHE A 16 7.683 -11.054 7.983 1.00 11.12 C ATOM 193 CE2 PHE A 16 7.680 -8.664 8.047 1.00 35.00 C ATOM 194 CZ PHE A 16 8.260 -9.868 8.394 1.00 33.25 C ATOM 0 H PHE A 16 2.285 -9.529 5.498 1.00 63.02 H new ATOM 0 HA PHE A 16 3.859 -11.789 6.226 1.00 41.14 H new ATOM 0 HB2 PHE A 16 4.931 -10.060 5.011 1.00 70.25 H new ATOM 0 HB3 PHE A 16 4.276 -8.799 6.037 1.00 70.25 H new ATOM 0 HD1 PHE A 16 6.084 -11.963 6.902 1.00 14.33 H new ATOM 0 HD2 PHE A 16 6.076 -7.705 7.017 1.00 31.12 H new ATOM 0 HE1 PHE A 16 8.133 -11.997 8.255 1.00 11.12 H new ATOM 0 HE2 PHE A 16 8.128 -7.735 8.369 1.00 35.00 H new ATOM 0 HZ PHE A 16 9.163 -9.883 8.986 1.00 33.25 H new ATOM 204 N LEU A 17 3.312 -9.564 8.623 1.00 60.52 N ATOM 205 CA LEU A 17 3.234 -9.400 10.070 1.00 4.42 C ATOM 206 C LEU A 17 1.965 -10.039 10.624 1.00 52.42 C ATOM 207 O LEU A 17 1.859 -10.293 11.823 1.00 0.51 O ATOM 208 CB LEU A 17 3.274 -7.915 10.437 1.00 34.11 C ATOM 209 CG LEU A 17 1.917 -7.226 10.592 1.00 4.00 C ATOM 210 CD1 LEU A 17 1.036 -7.505 9.385 1.00 74.41 C ATOM 211 CD2 LEU A 17 1.232 -7.680 11.872 1.00 34.13 C ATOM 0 H LEU A 17 3.169 -8.704 8.093 1.00 60.52 H new ATOM 0 HA LEU A 17 4.094 -9.901 10.515 1.00 4.42 H new ATOM 0 HB2 LEU A 17 3.823 -7.807 11.372 1.00 34.11 H new ATOM 0 HB3 LEU A 17 3.842 -7.387 9.671 1.00 34.11 H new ATOM 0 HG LEU A 17 2.082 -6.150 10.654 1.00 4.00 H new ATOM 0 HD11 LEU A 17 0.075 -7.007 9.513 1.00 74.41 H new ATOM 0 HD12 LEU A 17 1.522 -7.129 8.485 1.00 74.41 H new ATOM 0 HD13 LEU A 17 0.878 -8.579 9.290 1.00 74.41 H new ATOM 0 HD21 LEU A 17 0.268 -7.180 11.966 1.00 34.13 H new ATOM 0 HD22 LEU A 17 1.079 -8.759 11.840 1.00 34.13 H new ATOM 0 HD23 LEU A 17 1.857 -7.427 12.729 1.00 34.13 H new ATOM 223 N GLU A 18 1.005 -10.297 9.741 1.00 62.31 N ATOM 224 CA GLU A 18 -0.257 -10.908 10.142 1.00 24.32 C ATOM 225 C GLU A 18 -0.053 -12.369 10.536 1.00 51.51 C ATOM 226 O GLU A 18 -0.590 -12.831 11.542 1.00 3.32 O ATOM 227 CB GLU A 18 -1.279 -10.812 9.008 1.00 61.22 C ATOM 228 CG GLU A 18 -2.214 -9.621 9.130 1.00 1.24 C ATOM 229 CD GLU A 18 -3.214 -9.545 7.993 1.00 12.22 C ATOM 230 OE1 GLU A 18 -2.842 -9.886 6.851 1.00 31.12 O ATOM 231 OE2 GLU A 18 -4.370 -9.144 8.246 1.00 3.02 O ATOM 0 H GLU A 18 1.077 -10.093 8.744 1.00 62.31 H new ATOM 0 HA GLU A 18 -0.635 -10.365 11.008 1.00 24.32 H new ATOM 0 HB2 GLU A 18 -0.749 -10.751 8.057 1.00 61.22 H new ATOM 0 HB3 GLU A 18 -1.871 -11.727 8.985 1.00 61.22 H new ATOM 0 HG2 GLU A 18 -2.750 -9.681 10.077 1.00 1.24 H new ATOM 0 HG3 GLU A 18 -1.626 -8.703 9.154 1.00 1.24 H new ATOM 238 N GLU A 19 0.725 -13.089 9.734 1.00 3.41 N ATOM 239 CA GLU A 19 0.998 -14.496 9.998 1.00 23.41 C ATOM 240 C GLU A 19 1.629 -14.679 11.376 1.00 73.43 C ATOM 241 O GLU A 19 1.132 -15.447 12.201 1.00 1.24 O ATOM 242 CB GLU A 19 1.922 -15.070 8.922 1.00 25.20 C ATOM 243 CG GLU A 19 2.042 -16.584 8.966 1.00 33.32 C ATOM 244 CD GLU A 19 0.980 -17.278 8.135 1.00 14.42 C ATOM 245 OE1 GLU A 19 -0.135 -16.728 8.018 1.00 54.12 O ATOM 246 OE2 GLU A 19 1.264 -18.371 7.602 1.00 43.51 O ATOM 0 H GLU A 19 1.177 -12.721 8.897 1.00 3.41 H new ATOM 0 HA GLU A 19 0.050 -15.033 9.977 1.00 23.41 H new ATOM 0 HB2 GLU A 19 1.552 -14.772 7.941 1.00 25.20 H new ATOM 0 HB3 GLU A 19 2.914 -14.632 9.035 1.00 25.20 H new ATOM 0 HG2 GLU A 19 3.028 -16.877 8.606 1.00 33.32 H new ATOM 0 HG3 GLU A 19 1.967 -16.921 10.000 1.00 33.32 H new ATOM 253 N LEU A 20 2.726 -13.970 11.617 1.00 53.04 N ATOM 254 CA LEU A 20 3.426 -14.053 12.894 1.00 73.42 C ATOM 255 C LEU A 20 2.552 -13.530 14.029 1.00 33.00 C ATOM 256 O LEU A 20 2.609 -14.030 15.151 1.00 32.35 O ATOM 257 CB LEU A 20 4.733 -13.261 12.834 1.00 13.11 C ATOM 258 CG LEU A 20 4.611 -11.750 13.032 1.00 12.42 C ATOM 259 CD1 LEU A 20 4.717 -11.394 14.507 1.00 24.20 C ATOM 260 CD2 LEU A 20 5.676 -11.019 12.227 1.00 14.43 C ATOM 0 H LEU A 20 3.150 -13.331 10.945 1.00 53.04 H new ATOM 0 HA LEU A 20 3.653 -15.101 13.089 1.00 73.42 H new ATOM 0 HB2 LEU A 20 5.408 -13.654 13.595 1.00 13.11 H new ATOM 0 HB3 LEU A 20 5.201 -13.444 11.867 1.00 13.11 H new ATOM 0 HG LEU A 20 3.632 -11.434 12.673 1.00 12.42 H new ATOM 0 HD11 LEU A 20 4.628 -10.314 14.628 1.00 24.20 H new ATOM 0 HD12 LEU A 20 3.917 -11.888 15.059 1.00 24.20 H new ATOM 0 HD13 LEU A 20 5.682 -11.724 14.893 1.00 24.20 H new ATOM 0 HD21 LEU A 20 5.574 -9.945 12.380 1.00 14.43 H new ATOM 0 HD22 LEU A 20 6.665 -11.340 12.555 1.00 14.43 H new ATOM 0 HD23 LEU A 20 5.553 -11.248 11.168 1.00 14.43 H new ATOM 272 N GLY A 21 1.741 -12.520 13.728 1.00 72.13 N ATOM 273 CA GLY A 21 0.865 -11.947 14.733 1.00 74.14 C ATOM 274 C GLY A 21 0.363 -10.570 14.347 1.00 1.41 C ATOM 275 O GLY A 21 1.148 -9.631 14.216 1.00 60.10 O ATOM 0 H GLY A 21 1.675 -12.089 12.806 1.00 72.13 H new ATOM 0 HA2 GLY A 21 0.014 -12.610 14.889 1.00 74.14 H new ATOM 0 HA3 GLY A 21 1.398 -11.883 15.682 1.00 74.14 H new ATOM 279 N GLU A 22 -0.948 -10.449 14.164 1.00 50.34 N ATOM 280 CA GLU A 22 -1.552 -9.176 13.788 1.00 1.41 C ATOM 281 C GLU A 22 -1.541 -8.201 14.962 1.00 12.02 C ATOM 282 O GLU A 22 -2.233 -8.405 15.959 1.00 41.02 O ATOM 283 CB GLU A 22 -2.987 -9.390 13.302 1.00 21.12 C ATOM 284 CG GLU A 22 -3.857 -10.150 14.290 1.00 43.23 C ATOM 285 CD GLU A 22 -4.343 -11.476 13.739 1.00 60.24 C ATOM 286 OE1 GLU A 22 -4.618 -11.547 12.522 1.00 21.53 O ATOM 287 OE2 GLU A 22 -4.449 -12.442 14.523 1.00 61.14 O ATOM 0 H GLU A 22 -1.612 -11.216 14.270 1.00 50.34 H new ATOM 0 HA GLU A 22 -0.962 -8.749 12.977 1.00 1.41 H new ATOM 0 HB2 GLU A 22 -3.442 -8.420 13.101 1.00 21.12 H new ATOM 0 HB3 GLU A 22 -2.965 -9.933 12.357 1.00 21.12 H new ATOM 0 HG2 GLU A 22 -3.292 -10.326 15.205 1.00 43.23 H new ATOM 0 HG3 GLU A 22 -4.716 -9.536 14.559 1.00 43.23 H new ATOM 294 N GLY A 23 -0.749 -7.140 14.836 1.00 34.11 N ATOM 295 CA GLY A 23 -0.662 -6.150 15.893 1.00 11.23 C ATOM 296 C GLY A 23 0.365 -6.515 16.946 1.00 3.03 C ATOM 297 O GLY A 23 0.321 -6.012 18.069 1.00 10.21 O ATOM 0 H GLY A 23 -0.166 -6.949 14.021 1.00 34.11 H new ATOM 0 HA2 GLY A 23 -0.406 -5.183 15.460 1.00 11.23 H new ATOM 0 HA3 GLY A 23 -1.638 -6.040 16.365 1.00 11.23 H new ATOM 301 N LYS A 24 1.293 -7.395 16.585 1.00 4.51 N ATOM 302 CA LYS A 24 2.337 -7.828 17.506 1.00 21.23 C ATOM 303 C LYS A 24 3.716 -7.417 17.000 1.00 54.55 C ATOM 304 O LYS A 24 3.835 -6.743 15.977 1.00 44.41 O ATOM 305 CB LYS A 24 2.283 -9.346 17.693 1.00 71.22 C ATOM 306 CG LYS A 24 1.145 -9.809 18.586 1.00 2.03 C ATOM 307 CD LYS A 24 0.656 -11.193 18.195 1.00 62.34 C ATOM 308 CE LYS A 24 1.765 -12.229 18.308 1.00 15.33 C ATOM 309 NZ LYS A 24 1.226 -13.617 18.338 1.00 51.31 N ATOM 0 H LYS A 24 1.343 -7.823 15.660 1.00 4.51 H new ATOM 0 HA LYS A 24 2.163 -7.342 18.466 1.00 21.23 H new ATOM 0 HB2 LYS A 24 2.184 -9.821 16.717 1.00 71.22 H new ATOM 0 HB3 LYS A 24 3.228 -9.685 18.118 1.00 71.22 H new ATOM 0 HG2 LYS A 24 1.477 -9.820 19.624 1.00 2.03 H new ATOM 0 HG3 LYS A 24 0.320 -9.099 18.523 1.00 2.03 H new ATOM 0 HD2 LYS A 24 -0.178 -11.480 18.836 1.00 62.34 H new ATOM 0 HD3 LYS A 24 0.280 -11.172 17.172 1.00 62.34 H new ATOM 0 HE2 LYS A 24 2.448 -12.123 17.466 1.00 15.33 H new ATOM 0 HE3 LYS A 24 2.344 -12.044 19.213 1.00 15.33 H new ATOM 0 HZ1 LYS A 24 2.012 -14.293 18.416 1.00 51.31 H new ATOM 0 HZ2 LYS A 24 0.594 -13.726 19.156 1.00 51.31 H new ATOM 0 HZ3 LYS A 24 0.695 -13.802 17.463 1.00 51.31 H new ATOM 323 N ALA A 25 4.753 -7.828 17.721 1.00 43.41 N ATOM 324 CA ALA A 25 6.123 -7.504 17.342 1.00 62.31 C ATOM 325 C ALA A 25 6.842 -8.729 16.786 1.00 44.31 C ATOM 326 O ALA A 25 6.409 -9.863 16.990 1.00 34.10 O ATOM 327 CB ALA A 25 6.882 -6.941 18.534 1.00 14.44 C ATOM 0 H ALA A 25 4.671 -8.386 18.571 1.00 43.41 H new ATOM 0 HA ALA A 25 6.088 -6.748 16.558 1.00 62.31 H new ATOM 0 HB1 ALA A 25 7.903 -6.704 18.236 1.00 14.44 H new ATOM 0 HB2 ALA A 25 6.387 -6.036 18.886 1.00 14.44 H new ATOM 0 HB3 ALA A 25 6.900 -7.679 19.335 1.00 14.44 H new ATOM 333 N THR A 26 7.945 -8.493 16.081 1.00 14.50 N ATOM 334 CA THR A 26 8.723 -9.576 15.494 1.00 50.32 C ATOM 335 C THR A 26 10.218 -9.288 15.579 1.00 15.22 C ATOM 336 O THR A 26 10.631 -8.229 16.054 1.00 71.23 O ATOM 337 CB THR A 26 8.340 -9.808 14.020 1.00 11.00 C ATOM 338 OG1 THR A 26 8.924 -11.027 13.548 1.00 21.22 O ATOM 339 CG2 THR A 26 8.803 -8.648 13.151 1.00 20.33 C ATOM 0 H THR A 26 8.319 -7.561 15.903 1.00 14.50 H new ATOM 0 HA THR A 26 8.495 -10.475 16.067 1.00 50.32 H new ATOM 0 HB THR A 26 7.254 -9.878 13.957 1.00 11.00 H new ATOM 0 HG1 THR A 26 8.954 -11.017 12.569 1.00 21.22 H new ATOM 0 HG21 THR A 26 8.521 -8.835 12.115 1.00 20.33 H new ATOM 0 HG22 THR A 26 8.333 -7.726 13.494 1.00 20.33 H new ATOM 0 HG23 THR A 26 9.886 -8.551 13.221 1.00 20.33 H new ATOM 347 N THR A 27 11.026 -10.236 15.116 1.00 72.40 N ATOM 348 CA THR A 27 12.475 -10.085 15.140 1.00 0.35 C ATOM 349 C THR A 27 13.063 -10.193 13.738 1.00 30.12 C ATOM 350 O THR A 27 12.336 -10.377 12.763 1.00 72.53 O ATOM 351 CB THR A 27 13.135 -11.142 16.045 1.00 64.42 C ATOM 352 OG1 THR A 27 13.110 -12.422 15.402 1.00 43.54 O ATOM 353 CG2 THR A 27 12.422 -11.229 17.386 1.00 61.33 C ATOM 0 H THR A 27 10.701 -11.118 14.719 1.00 72.40 H new ATOM 0 HA THR A 27 12.683 -9.093 15.542 1.00 0.35 H new ATOM 0 HB THR A 27 14.169 -10.843 16.220 1.00 64.42 H new ATOM 0 HG1 THR A 27 13.533 -13.088 15.983 1.00 43.54 H new ATOM 0 HG21 THR A 27 12.906 -11.982 18.007 1.00 61.33 H new ATOM 0 HG22 THR A 27 12.468 -10.262 17.886 1.00 61.33 H new ATOM 0 HG23 THR A 27 11.380 -11.506 17.227 1.00 61.33 H new ATOM 361 N ALA A 28 14.384 -10.078 13.645 1.00 53.02 N ATOM 362 CA ALA A 28 15.069 -10.166 12.362 1.00 43.15 C ATOM 363 C ALA A 28 15.057 -11.595 11.830 1.00 43.05 C ATOM 364 O ALA A 28 14.801 -11.826 10.647 1.00 11.04 O ATOM 365 CB ALA A 28 16.499 -9.661 12.491 1.00 13.12 C ATOM 0 H ALA A 28 15.000 -9.924 14.443 1.00 53.02 H new ATOM 0 HA ALA A 28 14.536 -9.536 11.650 1.00 43.15 H new ATOM 0 HB1 ALA A 28 16.999 -9.733 11.525 1.00 13.12 H new ATOM 0 HB2 ALA A 28 16.490 -8.621 12.819 1.00 13.12 H new ATOM 0 HB3 ALA A 28 17.034 -10.267 13.222 1.00 13.12 H new ATOM 371 N HIS A 29 15.337 -12.551 12.709 1.00 21.53 N ATOM 372 CA HIS A 29 15.359 -13.959 12.327 1.00 14.03 C ATOM 373 C HIS A 29 14.068 -14.347 11.611 1.00 25.33 C ATOM 374 O HIS A 29 14.087 -15.122 10.655 1.00 61.13 O ATOM 375 CB HIS A 29 15.556 -14.841 13.561 1.00 44.15 C ATOM 376 CG HIS A 29 15.885 -16.265 13.232 1.00 1.21 C ATOM 377 ND1 HIS A 29 15.236 -17.338 13.805 1.00 71.35 N ATOM 378 CD2 HIS A 29 16.800 -16.789 12.383 1.00 32.13 C ATOM 379 CE1 HIS A 29 15.738 -18.461 13.323 1.00 23.33 C ATOM 380 NE2 HIS A 29 16.689 -18.156 12.458 1.00 14.34 N ATOM 0 H HIS A 29 15.552 -12.377 13.691 1.00 21.53 H new ATOM 0 HA HIS A 29 16.194 -14.112 11.643 1.00 14.03 H new ATOM 0 HB2 HIS A 29 16.356 -14.423 14.172 1.00 44.15 H new ATOM 0 HB3 HIS A 29 14.648 -14.816 14.164 1.00 44.15 H new ATOM 0 HD2 HIS A 29 17.489 -16.235 11.762 1.00 32.13 H new ATOM 0 HE1 HIS A 29 15.424 -19.459 13.591 1.00 23.33 H new ATOM 0 HE2 HIS A 29 17.249 -18.826 11.932 1.00 14.34 H new ATOM 388 N ASP A 30 12.951 -13.805 12.081 1.00 14.11 N ATOM 389 CA ASP A 30 11.651 -14.094 11.486 1.00 63.34 C ATOM 390 C ASP A 30 11.428 -13.252 10.234 1.00 74.04 C ATOM 391 O ASP A 30 10.740 -13.674 9.303 1.00 70.31 O ATOM 392 CB ASP A 30 10.534 -13.834 12.497 1.00 74.12 C ATOM 393 CG ASP A 30 10.085 -15.099 13.202 1.00 54.03 C ATOM 394 OD1 ASP A 30 10.957 -15.853 13.681 1.00 22.12 O ATOM 395 OD2 ASP A 30 8.861 -15.334 13.275 1.00 75.44 O ATOM 0 H ASP A 30 12.919 -13.163 12.873 1.00 14.11 H new ATOM 0 HA ASP A 30 11.634 -15.146 11.202 1.00 63.34 H new ATOM 0 HB2 ASP A 30 10.879 -13.112 13.237 1.00 74.12 H new ATOM 0 HB3 ASP A 30 9.683 -13.385 11.986 1.00 74.12 H new ATOM 400 N LEU A 31 12.011 -12.059 10.217 1.00 4.15 N ATOM 401 CA LEU A 31 11.875 -11.156 9.080 1.00 43.21 C ATOM 402 C LEU A 31 12.449 -11.784 7.814 1.00 71.40 C ATOM 403 O LEU A 31 11.721 -12.059 6.860 1.00 35.14 O ATOM 404 CB LEU A 31 12.581 -9.830 9.369 1.00 14.41 C ATOM 405 CG LEU A 31 11.762 -8.786 10.131 1.00 23.50 C ATOM 406 CD1 LEU A 31 12.676 -7.879 10.941 1.00 75.22 C ATOM 407 CD2 LEU A 31 10.912 -7.969 9.169 1.00 30.34 C ATOM 0 H LEU A 31 12.583 -11.694 10.979 1.00 4.15 H new ATOM 0 HA LEU A 31 10.813 -10.969 8.922 1.00 43.21 H new ATOM 0 HB2 LEU A 31 13.486 -10.040 9.939 1.00 14.41 H new ATOM 0 HB3 LEU A 31 12.896 -9.394 8.421 1.00 14.41 H new ATOM 0 HG LEU A 31 11.096 -9.306 10.820 1.00 23.50 H new ATOM 0 HD11 LEU A 31 12.076 -7.143 11.476 1.00 75.22 H new ATOM 0 HD12 LEU A 31 13.241 -8.477 11.657 1.00 75.22 H new ATOM 0 HD13 LEU A 31 13.367 -7.367 10.271 1.00 75.22 H new ATOM 0 HD21 LEU A 31 10.336 -7.232 9.728 1.00 30.34 H new ATOM 0 HD22 LEU A 31 11.559 -7.459 8.455 1.00 30.34 H new ATOM 0 HD23 LEU A 31 10.231 -8.630 8.633 1.00 30.34 H new ATOM 419 N SER A 32 13.759 -12.011 7.813 1.00 35.42 N ATOM 420 CA SER A 32 14.431 -12.606 6.664 1.00 75.50 C ATOM 421 C SER A 32 13.973 -14.046 6.453 1.00 74.45 C ATOM 422 O SER A 32 14.099 -14.596 5.359 1.00 50.40 O ATOM 423 CB SER A 32 15.948 -12.565 6.856 1.00 52.23 C ATOM 424 OG SER A 32 16.294 -12.727 8.220 1.00 0.13 O ATOM 0 H SER A 32 14.376 -11.792 8.595 1.00 35.42 H new ATOM 0 HA SER A 32 14.168 -12.026 5.780 1.00 75.50 H new ATOM 0 HB2 SER A 32 16.414 -13.352 6.263 1.00 52.23 H new ATOM 0 HB3 SER A 32 16.339 -11.616 6.489 1.00 52.23 H new ATOM 0 HG SER A 32 17.269 -12.699 8.316 1.00 0.13 H new ATOM 430 N GLY A 33 13.439 -14.653 7.509 1.00 5.41 N ATOM 431 CA GLY A 33 12.971 -16.023 7.420 1.00 73.13 C ATOM 432 C GLY A 33 11.656 -16.139 6.675 1.00 55.51 C ATOM 433 O GLY A 33 11.526 -16.939 5.748 1.00 1.31 O ATOM 0 H GLY A 33 13.322 -14.219 8.425 1.00 5.41 H new ATOM 0 HA2 GLY A 33 13.725 -16.629 6.917 1.00 73.13 H new ATOM 0 HA3 GLY A 33 12.853 -16.429 8.424 1.00 73.13 H new ATOM 437 N LYS A 34 10.675 -15.339 7.081 1.00 43.32 N ATOM 438 CA LYS A 34 9.362 -15.354 6.447 1.00 45.14 C ATOM 439 C LYS A 34 9.367 -14.526 5.166 1.00 45.43 C ATOM 440 O LYS A 34 8.954 -14.999 4.106 1.00 33.05 O ATOM 441 CB LYS A 34 8.302 -14.816 7.410 1.00 73.52 C ATOM 442 CG LYS A 34 7.960 -15.777 8.536 1.00 4.10 C ATOM 443 CD LYS A 34 7.015 -16.871 8.069 1.00 54.52 C ATOM 444 CE LYS A 34 6.665 -17.825 9.200 1.00 73.42 C ATOM 445 NZ LYS A 34 5.753 -17.196 10.195 1.00 4.13 N ATOM 0 H LYS A 34 10.765 -14.672 7.847 1.00 43.32 H new ATOM 0 HA LYS A 34 9.122 -16.386 6.191 1.00 45.14 H new ATOM 0 HB2 LYS A 34 8.655 -13.878 7.839 1.00 73.52 H new ATOM 0 HB3 LYS A 34 7.395 -14.589 6.849 1.00 73.52 H new ATOM 0 HG2 LYS A 34 8.875 -16.226 8.922 1.00 4.10 H new ATOM 0 HG3 LYS A 34 7.503 -15.227 9.358 1.00 4.10 H new ATOM 0 HD2 LYS A 34 6.103 -16.422 7.675 1.00 54.52 H new ATOM 0 HD3 LYS A 34 7.475 -17.427 7.252 1.00 54.52 H new ATOM 0 HE2 LYS A 34 6.194 -18.718 8.789 1.00 73.42 H new ATOM 0 HE3 LYS A 34 7.579 -18.148 9.699 1.00 73.42 H new ATOM 0 HZ1 LYS A 34 5.471 -17.903 10.903 1.00 4.13 H new ATOM 0 HZ2 LYS A 34 6.244 -16.410 10.667 1.00 4.13 H new ATOM 0 HZ3 LYS A 34 4.907 -16.835 9.710 1.00 4.13 H new ATOM 459 N LEU A 35 9.839 -13.288 5.269 1.00 61.02 N ATOM 460 CA LEU A 35 9.900 -12.394 4.118 1.00 54.13 C ATOM 461 C LEU A 35 10.905 -12.899 3.088 1.00 22.10 C ATOM 462 O LEU A 35 10.835 -12.546 1.912 1.00 42.23 O ATOM 463 CB LEU A 35 10.276 -10.980 4.564 1.00 23.23 C ATOM 464 CG LEU A 35 9.582 -9.836 3.825 1.00 4.53 C ATOM 465 CD1 LEU A 35 8.148 -9.682 4.306 1.00 11.42 C ATOM 466 CD2 LEU A 35 10.352 -8.536 4.012 1.00 32.02 C ATOM 0 H LEU A 35 10.185 -12.881 6.138 1.00 61.02 H new ATOM 0 HA LEU A 35 8.914 -12.372 3.655 1.00 54.13 H new ATOM 0 HB2 LEU A 35 10.056 -10.885 5.627 1.00 23.23 H new ATOM 0 HB3 LEU A 35 11.353 -10.859 4.450 1.00 23.23 H new ATOM 0 HG LEU A 35 9.563 -10.074 2.762 1.00 4.53 H new ATOM 0 HD11 LEU A 35 7.670 -8.863 3.769 1.00 11.42 H new ATOM 0 HD12 LEU A 35 7.601 -10.606 4.120 1.00 11.42 H new ATOM 0 HD13 LEU A 35 8.144 -9.466 5.374 1.00 11.42 H new ATOM 0 HD21 LEU A 35 9.844 -7.732 3.479 1.00 32.02 H new ATOM 0 HD22 LEU A 35 10.403 -8.293 5.073 1.00 32.02 H new ATOM 0 HD23 LEU A 35 11.362 -8.651 3.618 1.00 32.02 H new ATOM 478 N GLY A 36 11.840 -13.730 3.539 1.00 32.33 N ATOM 479 CA GLY A 36 12.845 -14.273 2.644 1.00 1.41 C ATOM 480 C GLY A 36 13.747 -13.200 2.067 1.00 1.42 C ATOM 481 O GLY A 36 14.342 -13.382 1.004 1.00 20.34 O ATOM 0 H GLY A 36 11.919 -14.037 4.509 1.00 32.33 H new ATOM 0 HA2 GLY A 36 13.451 -15.002 3.182 1.00 1.41 H new ATOM 0 HA3 GLY A 36 12.353 -14.806 1.830 1.00 1.41 H new ATOM 485 N THR A 37 13.849 -12.074 2.768 1.00 20.40 N ATOM 486 CA THR A 37 14.682 -10.967 2.318 1.00 3.42 C ATOM 487 C THR A 37 16.006 -10.932 3.074 1.00 52.11 C ATOM 488 O THR A 37 16.141 -11.489 4.163 1.00 20.33 O ATOM 489 CB THR A 37 13.966 -9.615 2.499 1.00 74.13 C ATOM 490 OG1 THR A 37 13.132 -9.654 3.662 1.00 35.50 O ATOM 491 CG2 THR A 37 13.124 -9.281 1.276 1.00 21.32 C ATOM 0 H THR A 37 13.364 -11.906 3.650 1.00 20.40 H new ATOM 0 HA THR A 37 14.876 -11.129 1.258 1.00 3.42 H new ATOM 0 HB THR A 37 14.724 -8.841 2.622 1.00 74.13 H new ATOM 0 HG1 THR A 37 13.692 -9.677 4.466 1.00 35.50 H new ATOM 0 HG21 THR A 37 12.628 -8.322 1.427 1.00 21.32 H new ATOM 0 HG22 THR A 37 13.766 -9.223 0.397 1.00 21.32 H new ATOM 0 HG23 THR A 37 12.374 -10.058 1.127 1.00 21.32 H new ATOM 499 N PRO A 38 17.007 -10.262 2.485 1.00 41.43 N ATOM 500 CA PRO A 38 18.338 -10.137 3.086 1.00 21.22 C ATOM 501 C PRO A 38 18.335 -9.243 4.321 1.00 10.40 C ATOM 502 O PRO A 38 17.347 -8.567 4.609 1.00 74.22 O ATOM 503 CB PRO A 38 19.174 -9.505 1.970 1.00 20.53 C ATOM 504 CG PRO A 38 18.188 -8.772 1.127 1.00 24.53 C ATOM 505 CD PRO A 38 16.917 -9.573 1.186 1.00 12.13 C ATOM 0 HA PRO A 38 18.720 -11.097 3.432 1.00 21.22 H new ATOM 0 HB2 PRO A 38 19.928 -8.830 2.374 1.00 20.53 H new ATOM 0 HB3 PRO A 38 19.702 -10.264 1.393 1.00 20.53 H new ATOM 0 HG2 PRO A 38 18.030 -7.761 1.502 1.00 24.53 H new ATOM 0 HG3 PRO A 38 18.544 -8.680 0.101 1.00 24.53 H new ATOM 0 HD2 PRO A 38 16.036 -8.933 1.131 1.00 12.13 H new ATOM 0 HD3 PRO A 38 16.849 -10.281 0.360 1.00 12.13 H new ATOM 513 N LYS A 39 19.447 -9.242 5.048 1.00 0.21 N ATOM 514 CA LYS A 39 19.574 -8.429 6.252 1.00 42.32 C ATOM 515 C LYS A 39 19.595 -6.943 5.905 1.00 21.44 C ATOM 516 O LYS A 39 18.967 -6.129 6.581 1.00 14.44 O ATOM 517 CB LYS A 39 20.848 -8.804 7.013 1.00 14.32 C ATOM 518 CG LYS A 39 21.017 -8.053 8.323 1.00 53.23 C ATOM 519 CD LYS A 39 20.153 -8.647 9.422 1.00 34.40 C ATOM 520 CE LYS A 39 20.507 -8.069 10.784 1.00 61.44 C ATOM 521 NZ LYS A 39 21.776 -8.640 11.315 1.00 34.12 N ATOM 0 H LYS A 39 20.274 -9.796 4.824 1.00 0.21 H new ATOM 0 HA LYS A 39 18.709 -8.624 6.886 1.00 42.32 H new ATOM 0 HB2 LYS A 39 20.838 -9.875 7.216 1.00 14.32 H new ATOM 0 HB3 LYS A 39 21.712 -8.608 6.378 1.00 14.32 H new ATOM 0 HG2 LYS A 39 22.063 -8.081 8.627 1.00 53.23 H new ATOM 0 HG3 LYS A 39 20.754 -7.005 8.179 1.00 53.23 H new ATOM 0 HD2 LYS A 39 19.103 -8.453 9.205 1.00 34.40 H new ATOM 0 HD3 LYS A 39 20.280 -9.729 9.441 1.00 34.40 H new ATOM 0 HE2 LYS A 39 20.601 -6.986 10.706 1.00 61.44 H new ATOM 0 HE3 LYS A 39 19.697 -8.269 11.485 1.00 61.44 H new ATOM 0 HZ1 LYS A 39 21.922 -8.313 12.291 1.00 34.12 H new ATOM 0 HZ2 LYS A 39 21.722 -9.678 11.302 1.00 34.12 H new ATOM 0 HZ3 LYS A 39 22.572 -8.328 10.723 1.00 34.12 H new ATOM 535 N LYS A 40 20.321 -6.597 4.847 1.00 35.53 N ATOM 536 CA LYS A 40 20.422 -5.211 4.409 1.00 54.35 C ATOM 537 C LYS A 40 19.063 -4.682 3.960 1.00 10.52 C ATOM 538 O LYS A 40 18.875 -3.474 3.816 1.00 73.24 O ATOM 539 CB LYS A 40 21.431 -5.088 3.265 1.00 61.31 C ATOM 540 CG LYS A 40 20.786 -4.954 1.896 1.00 23.42 C ATOM 541 CD LYS A 40 20.051 -6.223 1.500 1.00 75.42 C ATOM 542 CE LYS A 40 20.815 -7.004 0.442 1.00 45.10 C ATOM 543 NZ LYS A 40 20.100 -7.016 -0.864 1.00 42.41 N ATOM 0 H LYS A 40 20.848 -7.259 4.277 1.00 35.53 H new ATOM 0 HA LYS A 40 20.765 -4.614 5.254 1.00 54.35 H new ATOM 0 HB2 LYS A 40 22.067 -4.221 3.444 1.00 61.31 H new ATOM 0 HB3 LYS A 40 22.079 -5.964 3.268 1.00 61.31 H new ATOM 0 HG2 LYS A 40 20.090 -4.116 1.901 1.00 23.42 H new ATOM 0 HG3 LYS A 40 21.551 -4.728 1.153 1.00 23.42 H new ATOM 0 HD2 LYS A 40 19.904 -6.849 2.380 1.00 75.42 H new ATOM 0 HD3 LYS A 40 19.061 -5.968 1.121 1.00 75.42 H new ATOM 0 HE2 LYS A 40 21.804 -6.565 0.310 1.00 45.10 H new ATOM 0 HE3 LYS A 40 20.964 -8.028 0.784 1.00 45.10 H new ATOM 0 HZ1 LYS A 40 20.183 -7.958 -1.296 1.00 42.41 H new ATOM 0 HZ2 LYS A 40 19.096 -6.792 -0.712 1.00 42.41 H new ATOM 0 HZ3 LYS A 40 20.521 -6.306 -1.497 1.00 42.41 H new ATOM 557 N GLU A 41 18.120 -5.593 3.744 1.00 71.14 N ATOM 558 CA GLU A 41 16.779 -5.216 3.313 1.00 71.35 C ATOM 559 C GLU A 41 15.899 -4.871 4.511 1.00 43.44 C ATOM 560 O GLU A 41 15.446 -3.734 4.654 1.00 25.51 O ATOM 561 CB GLU A 41 16.140 -6.350 2.507 1.00 24.15 C ATOM 562 CG GLU A 41 14.646 -6.179 2.296 1.00 75.43 C ATOM 563 CD GLU A 41 14.295 -4.848 1.660 1.00 34.11 C ATOM 564 OE1 GLU A 41 15.177 -4.252 1.008 1.00 3.21 O ATOM 565 OE2 GLU A 41 13.138 -4.403 1.815 1.00 45.43 O ATOM 0 H GLU A 41 18.259 -6.597 3.860 1.00 71.14 H new ATOM 0 HA GLU A 41 16.864 -4.333 2.680 1.00 71.35 H new ATOM 0 HB2 GLU A 41 16.630 -6.415 1.536 1.00 24.15 H new ATOM 0 HB3 GLU A 41 16.320 -7.295 3.019 1.00 24.15 H new ATOM 0 HG2 GLU A 41 14.277 -6.987 1.665 1.00 75.43 H new ATOM 0 HG3 GLU A 41 14.135 -6.265 3.255 1.00 75.43 H new ATOM 572 N ILE A 42 15.662 -5.858 5.367 1.00 33.21 N ATOM 573 CA ILE A 42 14.837 -5.659 6.553 1.00 43.14 C ATOM 574 C ILE A 42 15.365 -4.508 7.402 1.00 40.31 C ATOM 575 O ILE A 42 14.596 -3.793 8.044 1.00 32.31 O ATOM 576 CB ILE A 42 14.776 -6.933 7.416 1.00 55.30 C ATOM 577 CG1 ILE A 42 16.168 -7.286 7.943 1.00 12.32 C ATOM 578 CG2 ILE A 42 14.198 -8.089 6.613 1.00 22.14 C ATOM 579 CD1 ILE A 42 16.451 -6.729 9.321 1.00 62.30 C ATOM 0 H ILE A 42 16.029 -6.804 5.262 1.00 33.21 H new ATOM 0 HA ILE A 42 13.833 -5.419 6.203 1.00 43.14 H new ATOM 0 HB ILE A 42 14.123 -6.746 8.268 1.00 55.30 H new ATOM 0 HG12 ILE A 42 16.273 -8.371 7.970 1.00 12.32 H new ATOM 0 HG13 ILE A 42 16.918 -6.910 7.247 1.00 12.32 H new ATOM 0 HG21 ILE A 42 14.161 -8.982 7.236 1.00 22.14 H new ATOM 0 HG22 ILE A 42 13.191 -7.835 6.283 1.00 22.14 H new ATOM 0 HG23 ILE A 42 14.828 -8.279 5.744 1.00 22.14 H new ATOM 0 HD11 ILE A 42 17.455 -7.018 9.631 1.00 62.30 H new ATOM 0 HD12 ILE A 42 16.378 -5.642 9.296 1.00 62.30 H new ATOM 0 HD13 ILE A 42 15.724 -7.125 10.030 1.00 62.30 H new ATOM 591 N ALA A 43 16.682 -4.333 7.399 1.00 45.32 N ATOM 592 CA ALA A 43 17.313 -3.266 8.166 1.00 42.32 C ATOM 593 C ALA A 43 17.052 -1.904 7.530 1.00 32.43 C ATOM 594 O ALA A 43 17.119 -0.873 8.199 1.00 21.35 O ATOM 595 CB ALA A 43 18.809 -3.516 8.286 1.00 2.41 C ATOM 0 H ALA A 43 17.333 -4.917 6.874 1.00 45.32 H new ATOM 0 HA ALA A 43 16.875 -3.262 9.164 1.00 42.32 H new ATOM 0 HB1 ALA A 43 19.267 -2.711 8.861 1.00 2.41 H new ATOM 0 HB2 ALA A 43 18.980 -4.466 8.792 1.00 2.41 H new ATOM 0 HB3 ALA A 43 19.253 -3.549 7.291 1.00 2.41 H new ATOM 601 N ARG A 44 16.754 -1.909 6.235 1.00 2.40 N ATOM 602 CA ARG A 44 16.485 -0.673 5.509 1.00 33.31 C ATOM 603 C ARG A 44 15.023 -0.262 5.660 1.00 1.21 C ATOM 604 O ARG A 44 14.720 0.896 5.950 1.00 32.54 O ATOM 605 CB ARG A 44 16.828 -0.842 4.028 1.00 73.02 C ATOM 606 CG ARG A 44 18.253 -0.441 3.683 1.00 32.32 C ATOM 607 CD ARG A 44 18.555 -0.670 2.210 1.00 1.15 C ATOM 608 NE ARG A 44 19.726 0.083 1.769 1.00 50.02 N ATOM 609 CZ ARG A 44 20.209 0.032 0.532 1.00 21.15 C ATOM 610 NH1 ARG A 44 19.625 -0.732 -0.380 1.00 72.11 N ATOM 611 NH2 ARG A 44 21.279 0.746 0.207 1.00 53.43 N ATOM 0 H ARG A 44 16.693 -2.754 5.667 1.00 2.40 H new ATOM 0 HA ARG A 44 17.111 0.112 5.933 1.00 33.31 H new ATOM 0 HB2 ARG A 44 16.674 -1.883 3.745 1.00 73.02 H new ATOM 0 HB3 ARG A 44 16.137 -0.244 3.433 1.00 73.02 H new ATOM 0 HG2 ARG A 44 18.406 0.610 3.928 1.00 32.32 H new ATOM 0 HG3 ARG A 44 18.951 -1.015 4.292 1.00 32.32 H new ATOM 0 HD2 ARG A 44 18.720 -1.733 2.035 1.00 1.15 H new ATOM 0 HD3 ARG A 44 17.691 -0.379 1.613 1.00 1.15 H new ATOM 0 HE ARG A 44 20.199 0.680 2.447 1.00 50.02 H new ATOM 0 HH11 ARG A 44 18.803 -1.283 -0.133 1.00 72.11 H new ATOM 0 HH12 ARG A 44 19.998 -0.769 -1.329 1.00 72.11 H new ATOM 0 HH21 ARG A 44 21.731 1.334 0.907 1.00 53.43 H new ATOM 0 HH22 ARG A 44 21.649 0.706 -0.743 1.00 53.43 H new ATOM 625 N VAL A 45 14.121 -1.217 5.460 1.00 31.44 N ATOM 626 CA VAL A 45 12.691 -0.955 5.575 1.00 63.02 C ATOM 627 C VAL A 45 12.335 -0.450 6.968 1.00 1.24 C ATOM 628 O VAL A 45 11.473 0.416 7.125 1.00 5.43 O ATOM 629 CB VAL A 45 11.863 -2.217 5.271 1.00 31.51 C ATOM 630 CG1 VAL A 45 12.018 -2.620 3.813 1.00 64.34 C ATOM 631 CG2 VAL A 45 12.270 -3.356 6.194 1.00 64.34 C ATOM 0 H VAL A 45 14.355 -2.180 5.217 1.00 31.44 H new ATOM 0 HA VAL A 45 12.450 -0.186 4.841 1.00 63.02 H new ATOM 0 HB VAL A 45 10.812 -1.992 5.450 1.00 31.51 H new ATOM 0 HG11 VAL A 45 11.425 -3.514 3.618 1.00 64.34 H new ATOM 0 HG12 VAL A 45 11.673 -1.808 3.173 1.00 64.34 H new ATOM 0 HG13 VAL A 45 13.067 -2.827 3.602 1.00 64.34 H new ATOM 0 HG21 VAL A 45 11.675 -4.240 5.965 1.00 64.34 H new ATOM 0 HG22 VAL A 45 13.326 -3.582 6.049 1.00 64.34 H new ATOM 0 HG23 VAL A 45 12.101 -3.063 7.230 1.00 64.34 H new ATOM 641 N LEU A 46 13.003 -0.996 7.978 1.00 4.22 N ATOM 642 CA LEU A 46 12.758 -0.600 9.361 1.00 63.22 C ATOM 643 C LEU A 46 13.150 0.856 9.588 1.00 2.31 C ATOM 644 O LEU A 46 12.377 1.638 10.140 1.00 1.43 O ATOM 645 CB LEU A 46 13.538 -1.505 10.317 1.00 75.13 C ATOM 646 CG LEU A 46 13.719 -0.979 11.741 1.00 71.00 C ATOM 647 CD1 LEU A 46 13.438 -2.077 12.755 1.00 13.33 C ATOM 648 CD2 LEU A 46 15.123 -0.423 11.929 1.00 31.14 C ATOM 0 H LEU A 46 13.719 -1.714 7.866 1.00 4.22 H new ATOM 0 HA LEU A 46 11.691 -0.705 9.560 1.00 63.22 H new ATOM 0 HB2 LEU A 46 13.031 -2.468 10.369 1.00 75.13 H new ATOM 0 HB3 LEU A 46 14.524 -1.687 9.890 1.00 75.13 H new ATOM 0 HG LEU A 46 13.005 -0.172 11.904 1.00 71.00 H new ATOM 0 HD11 LEU A 46 13.572 -1.684 13.763 1.00 13.33 H new ATOM 0 HD12 LEU A 46 12.413 -2.429 12.636 1.00 13.33 H new ATOM 0 HD13 LEU A 46 14.127 -2.906 12.594 1.00 13.33 H new ATOM 0 HD21 LEU A 46 15.234 -0.053 12.948 1.00 31.14 H new ATOM 0 HD22 LEU A 46 15.854 -1.211 11.747 1.00 31.14 H new ATOM 0 HD23 LEU A 46 15.288 0.394 11.226 1.00 31.14 H new ATOM 660 N ALA A 47 14.355 1.214 9.157 1.00 63.44 N ATOM 661 CA ALA A 47 14.848 2.577 9.309 1.00 21.11 C ATOM 662 C ALA A 47 14.024 3.555 8.478 1.00 64.41 C ATOM 663 O ALA A 47 14.020 4.757 8.740 1.00 4.23 O ATOM 664 CB ALA A 47 16.316 2.654 8.917 1.00 2.32 C ATOM 0 H ALA A 47 15.008 0.578 8.699 1.00 63.44 H new ATOM 0 HA ALA A 47 14.748 2.858 10.357 1.00 21.11 H new ATOM 0 HB1 ALA A 47 16.671 3.678 9.035 1.00 2.32 H new ATOM 0 HB2 ALA A 47 16.899 1.992 9.557 1.00 2.32 H new ATOM 0 HB3 ALA A 47 16.431 2.348 7.877 1.00 2.32 H new ATOM 670 N SER A 48 13.328 3.031 7.474 1.00 65.41 N ATOM 671 CA SER A 48 12.504 3.858 6.601 1.00 4.41 C ATOM 672 C SER A 48 11.199 4.243 7.291 1.00 42.40 C ATOM 673 O SER A 48 10.853 5.422 7.377 1.00 52.41 O ATOM 674 CB SER A 48 12.206 3.120 5.295 1.00 35.52 C ATOM 675 OG SER A 48 11.759 4.016 4.293 1.00 43.04 O ATOM 0 H SER A 48 13.319 2.037 7.245 1.00 65.41 H new ATOM 0 HA SER A 48 13.058 4.769 6.376 1.00 4.41 H new ATOM 0 HB2 SER A 48 13.103 2.605 4.952 1.00 35.52 H new ATOM 0 HB3 SER A 48 11.447 2.357 5.470 1.00 35.52 H new ATOM 0 HG SER A 48 11.577 3.520 3.468 1.00 43.04 H new ATOM 681 N LEU A 49 10.479 3.241 7.781 1.00 34.12 N ATOM 682 CA LEU A 49 9.211 3.472 8.464 1.00 14.54 C ATOM 683 C LEU A 49 9.423 4.253 9.758 1.00 64.24 C ATOM 684 O LEU A 49 8.845 5.322 9.951 1.00 24.12 O ATOM 685 CB LEU A 49 8.521 2.141 8.766 1.00 32.04 C ATOM 686 CG LEU A 49 7.673 1.553 7.638 1.00 51.22 C ATOM 687 CD1 LEU A 49 8.479 1.473 6.351 1.00 61.42 C ATOM 688 CD2 LEU A 49 7.146 0.179 8.026 1.00 2.44 C ATOM 0 H LEU A 49 10.751 2.260 7.718 1.00 34.12 H new ATOM 0 HA LEU A 49 8.575 4.063 7.805 1.00 14.54 H new ATOM 0 HB2 LEU A 49 9.285 1.412 9.037 1.00 32.04 H new ATOM 0 HB3 LEU A 49 7.884 2.275 9.640 1.00 32.04 H new ATOM 0 HG LEU A 49 6.821 2.212 7.469 1.00 51.22 H new ATOM 0 HD11 LEU A 49 7.859 1.052 5.559 1.00 61.42 H new ATOM 0 HD12 LEU A 49 8.806 2.472 6.064 1.00 61.42 H new ATOM 0 HD13 LEU A 49 9.351 0.837 6.506 1.00 61.42 H new ATOM 0 HD21 LEU A 49 6.545 -0.224 7.211 1.00 2.44 H new ATOM 0 HD22 LEU A 49 7.984 -0.490 8.223 1.00 2.44 H new ATOM 0 HD23 LEU A 49 6.531 0.265 8.922 1.00 2.44 H new ATOM 700 N ALA A 50 10.258 3.712 10.639 1.00 62.43 N ATOM 701 CA ALA A 50 10.551 4.359 11.911 1.00 12.14 C ATOM 702 C ALA A 50 10.918 5.825 11.710 1.00 54.42 C ATOM 703 O ALA A 50 10.451 6.699 12.441 1.00 3.22 O ATOM 704 CB ALA A 50 11.674 3.626 12.631 1.00 55.14 C ATOM 0 H ALA A 50 10.744 2.827 10.495 1.00 62.43 H new ATOM 0 HA ALA A 50 9.652 4.317 12.526 1.00 12.14 H new ATOM 0 HB1 ALA A 50 11.882 4.121 13.580 1.00 55.14 H new ATOM 0 HB2 ALA A 50 11.374 2.595 12.818 1.00 55.14 H new ATOM 0 HB3 ALA A 50 12.571 3.637 12.012 1.00 55.14 H new ATOM 710 N LYS A 51 11.757 6.089 10.714 1.00 74.02 N ATOM 711 CA LYS A 51 12.187 7.450 10.415 1.00 75.23 C ATOM 712 C LYS A 51 10.986 8.362 10.189 1.00 55.54 C ATOM 713 O LYS A 51 11.072 9.577 10.371 1.00 44.02 O ATOM 714 CB LYS A 51 13.089 7.461 9.179 1.00 3.40 C ATOM 715 CG LYS A 51 13.411 8.857 8.674 1.00 4.33 C ATOM 716 CD LYS A 51 14.778 8.909 8.012 1.00 51.12 C ATOM 717 CE LYS A 51 14.709 8.469 6.557 1.00 23.15 C ATOM 718 NZ LYS A 51 15.918 8.885 5.794 1.00 25.14 N ATOM 0 H LYS A 51 12.153 5.378 10.100 1.00 74.02 H new ATOM 0 HA LYS A 51 12.749 7.824 11.271 1.00 75.23 H new ATOM 0 HB2 LYS A 51 14.020 6.945 9.414 1.00 3.40 H new ATOM 0 HB3 LYS A 51 12.605 6.898 8.381 1.00 3.40 H new ATOM 0 HG2 LYS A 51 12.649 9.172 7.962 1.00 4.33 H new ATOM 0 HG3 LYS A 51 13.381 9.561 9.505 1.00 4.33 H new ATOM 0 HD2 LYS A 51 15.173 9.924 8.068 1.00 51.12 H new ATOM 0 HD3 LYS A 51 15.471 8.267 8.555 1.00 51.12 H new ATOM 0 HE2 LYS A 51 14.605 7.385 6.510 1.00 23.15 H new ATOM 0 HE3 LYS A 51 13.821 8.895 6.090 1.00 23.15 H new ATOM 0 HZ1 LYS A 51 15.833 8.567 4.808 1.00 25.14 H new ATOM 0 HZ2 LYS A 51 16.004 9.921 5.817 1.00 25.14 H new ATOM 0 HZ3 LYS A 51 16.763 8.458 6.224 1.00 25.14 H new ATOM 732 N LYS A 52 9.864 7.770 9.792 1.00 44.02 N ATOM 733 CA LYS A 52 8.644 8.529 9.543 1.00 22.53 C ATOM 734 C LYS A 52 7.668 8.385 10.706 1.00 33.52 C ATOM 735 O LYS A 52 6.783 9.218 10.893 1.00 12.53 O ATOM 736 CB LYS A 52 7.982 8.058 8.246 1.00 0.22 C ATOM 737 CG LYS A 52 6.868 8.972 7.766 1.00 35.32 C ATOM 738 CD LYS A 52 5.602 8.191 7.454 1.00 61.25 C ATOM 739 CE LYS A 52 4.757 7.976 8.700 1.00 25.21 C ATOM 740 NZ LYS A 52 3.968 9.189 9.051 1.00 73.41 N ATOM 0 H LYS A 52 9.775 6.766 9.636 1.00 44.02 H new ATOM 0 HA LYS A 52 8.913 9.581 9.445 1.00 22.53 H new ATOM 0 HB2 LYS A 52 8.741 7.983 7.467 1.00 0.22 H new ATOM 0 HB3 LYS A 52 7.580 7.056 8.396 1.00 0.22 H new ATOM 0 HG2 LYS A 52 6.656 9.721 8.529 1.00 35.32 H new ATOM 0 HG3 LYS A 52 7.195 9.509 6.875 1.00 35.32 H new ATOM 0 HD2 LYS A 52 5.018 8.727 6.705 1.00 61.25 H new ATOM 0 HD3 LYS A 52 5.866 7.226 7.022 1.00 61.25 H new ATOM 0 HE2 LYS A 52 4.080 7.137 8.540 1.00 25.21 H new ATOM 0 HE3 LYS A 52 5.404 7.709 9.536 1.00 25.21 H new ATOM 0 HZ1 LYS A 52 3.406 9.002 9.906 1.00 73.41 H new ATOM 0 HZ2 LYS A 52 4.614 9.984 9.229 1.00 73.41 H new ATOM 0 HZ3 LYS A 52 3.332 9.429 8.264 1.00 73.41 H new ATOM 754 N GLY A 53 7.836 7.321 11.486 1.00 31.04 N ATOM 755 CA GLY A 53 6.963 7.088 12.622 1.00 52.50 C ATOM 756 C GLY A 53 5.886 6.063 12.326 1.00 45.15 C ATOM 757 O GLY A 53 4.756 6.184 12.798 1.00 52.15 O ATOM 0 H GLY A 53 8.561 6.616 11.351 1.00 31.04 H new ATOM 0 HA2 GLY A 53 7.558 6.750 13.470 1.00 52.50 H new ATOM 0 HA3 GLY A 53 6.495 8.028 12.915 1.00 52.50 H new ATOM 761 N LYS A 54 6.237 5.051 11.540 1.00 74.44 N ATOM 762 CA LYS A 54 5.293 3.999 11.179 1.00 12.23 C ATOM 763 C LYS A 54 5.743 2.651 11.732 1.00 23.21 C ATOM 764 O LYS A 54 5.110 1.624 11.484 1.00 31.25 O ATOM 765 CB LYS A 54 5.147 3.916 9.658 1.00 31.32 C ATOM 766 CG LYS A 54 3.794 3.396 9.205 1.00 71.44 C ATOM 767 CD LYS A 54 3.848 2.868 7.781 1.00 40.45 C ATOM 768 CE LYS A 54 3.744 3.996 6.765 1.00 64.54 C ATOM 769 NZ LYS A 54 2.383 4.598 6.742 1.00 52.32 N ATOM 0 H LYS A 54 7.169 4.937 11.140 1.00 74.44 H new ATOM 0 HA LYS A 54 4.326 4.247 11.617 1.00 12.23 H new ATOM 0 HB2 LYS A 54 5.308 4.906 9.231 1.00 31.32 H new ATOM 0 HB3 LYS A 54 5.928 3.267 9.261 1.00 31.32 H new ATOM 0 HG2 LYS A 54 3.465 2.603 9.876 1.00 71.44 H new ATOM 0 HG3 LYS A 54 3.056 4.195 9.270 1.00 71.44 H new ATOM 0 HD2 LYS A 54 4.780 2.324 7.628 1.00 40.45 H new ATOM 0 HD3 LYS A 54 3.035 2.159 7.624 1.00 40.45 H new ATOM 0 HE2 LYS A 54 4.478 4.766 7.001 1.00 64.54 H new ATOM 0 HE3 LYS A 54 3.990 3.615 5.774 1.00 64.54 H new ATOM 0 HZ1 LYS A 54 2.249 5.119 5.852 1.00 52.32 H new ATOM 0 HZ2 LYS A 54 1.669 3.845 6.814 1.00 52.32 H new ATOM 0 HZ3 LYS A 54 2.279 5.252 7.544 1.00 52.32 H new ATOM 783 N LEU A 55 6.839 2.661 12.483 1.00 64.34 N ATOM 784 CA LEU A 55 7.374 1.438 13.072 1.00 11.14 C ATOM 785 C LEU A 55 8.379 1.759 14.174 1.00 41.12 C ATOM 786 O LEU A 55 9.169 2.695 14.052 1.00 61.21 O ATOM 787 CB LEU A 55 8.037 0.577 11.996 1.00 21.11 C ATOM 788 CG LEU A 55 9.283 -0.197 12.429 1.00 40.31 C ATOM 789 CD1 LEU A 55 9.313 -1.569 11.774 1.00 24.03 C ATOM 790 CD2 LEU A 55 10.542 0.587 12.088 1.00 23.22 C ATOM 0 H LEU A 55 7.374 3.502 12.698 1.00 64.34 H new ATOM 0 HA LEU A 55 6.545 0.883 13.512 1.00 11.14 H new ATOM 0 HB2 LEU A 55 7.301 -0.137 11.625 1.00 21.11 H new ATOM 0 HB3 LEU A 55 8.306 1.221 11.159 1.00 21.11 H new ATOM 0 HG LEU A 55 9.246 -0.334 13.510 1.00 40.31 H new ATOM 0 HD11 LEU A 55 10.206 -2.105 12.094 1.00 24.03 H new ATOM 0 HD12 LEU A 55 8.427 -2.132 12.068 1.00 24.03 H new ATOM 0 HD13 LEU A 55 9.327 -1.455 10.690 1.00 24.03 H new ATOM 0 HD21 LEU A 55 11.419 0.022 12.403 1.00 23.22 H new ATOM 0 HD22 LEU A 55 10.586 0.755 11.012 1.00 23.22 H new ATOM 0 HD23 LEU A 55 10.524 1.547 12.605 1.00 23.22 H new ATOM 802 N GLN A 56 8.344 0.975 15.247 1.00 51.43 N ATOM 803 CA GLN A 56 9.253 1.176 16.369 1.00 63.03 C ATOM 804 C GLN A 56 10.403 0.175 16.323 1.00 44.52 C ATOM 805 O GLN A 56 10.226 -0.973 15.915 1.00 42.53 O ATOM 806 CB GLN A 56 8.500 1.044 17.693 1.00 15.22 C ATOM 807 CG GLN A 56 7.425 2.102 17.890 1.00 61.54 C ATOM 808 CD GLN A 56 7.993 3.506 17.951 1.00 34.12 C ATOM 809 OE1 GLN A 56 8.726 3.851 18.878 1.00 11.41 O ATOM 810 NE2 GLN A 56 7.656 4.325 16.961 1.00 30.35 N ATOM 0 H GLN A 56 7.696 0.195 15.363 1.00 51.43 H new ATOM 0 HA GLN A 56 9.667 2.182 16.293 1.00 63.03 H new ATOM 0 HB2 GLN A 56 8.040 0.057 17.743 1.00 15.22 H new ATOM 0 HB3 GLN A 56 9.213 1.105 18.515 1.00 15.22 H new ATOM 0 HG2 GLN A 56 6.706 2.040 17.073 1.00 61.54 H new ATOM 0 HG3 GLN A 56 6.880 1.894 18.811 1.00 61.54 H new ATOM 0 HE21 GLN A 56 7.046 3.996 16.213 1.00 30.35 H new ATOM 0 HE22 GLN A 56 8.008 5.282 16.949 1.00 30.35 H new ATOM 819 N LYS A 57 11.583 0.618 16.744 1.00 43.33 N ATOM 820 CA LYS A 57 12.764 -0.238 16.752 1.00 13.40 C ATOM 821 C LYS A 57 13.248 -0.483 18.178 1.00 74.34 C ATOM 822 O LYS A 57 13.881 0.380 18.785 1.00 74.34 O ATOM 823 CB LYS A 57 13.884 0.396 15.924 1.00 61.31 C ATOM 824 CG LYS A 57 14.082 1.876 16.200 1.00 2.11 C ATOM 825 CD LYS A 57 15.140 2.477 15.289 1.00 32.41 C ATOM 826 CE LYS A 57 15.511 3.887 15.720 1.00 55.41 C ATOM 827 NZ LYS A 57 16.340 3.890 16.957 1.00 74.20 N ATOM 0 H LYS A 57 11.747 1.565 17.084 1.00 43.33 H new ATOM 0 HA LYS A 57 12.491 -1.196 16.310 1.00 13.40 H new ATOM 0 HB2 LYS A 57 14.817 -0.131 16.127 1.00 61.31 H new ATOM 0 HB3 LYS A 57 13.664 0.259 14.865 1.00 61.31 H new ATOM 0 HG2 LYS A 57 13.138 2.403 16.060 1.00 2.11 H new ATOM 0 HG3 LYS A 57 14.374 2.017 17.241 1.00 2.11 H new ATOM 0 HD2 LYS A 57 16.029 1.847 15.298 1.00 32.41 H new ATOM 0 HD3 LYS A 57 14.771 2.494 14.263 1.00 32.41 H new ATOM 0 HE2 LYS A 57 16.057 4.380 14.916 1.00 55.41 H new ATOM 0 HE3 LYS A 57 14.603 4.465 15.890 1.00 55.41 H new ATOM 0 HZ1 LYS A 57 16.712 4.847 17.123 1.00 74.20 H new ATOM 0 HZ2 LYS A 57 15.756 3.600 17.767 1.00 74.20 H new ATOM 0 HZ3 LYS A 57 17.132 3.225 16.846 1.00 74.20 H new ATOM 841 N GLU A 58 12.946 -1.666 18.705 1.00 62.05 N ATOM 842 CA GLU A 58 13.352 -2.024 20.059 1.00 51.04 C ATOM 843 C GLU A 58 14.812 -2.467 20.090 1.00 32.11 C ATOM 844 O GLU A 58 15.111 -3.659 20.028 1.00 60.13 O ATOM 845 CB GLU A 58 12.457 -3.139 20.605 1.00 2.40 C ATOM 846 CG GLU A 58 11.830 -2.811 21.950 1.00 73.34 C ATOM 847 CD GLU A 58 10.615 -1.913 21.823 1.00 11.32 C ATOM 848 OE1 GLU A 58 9.908 -2.010 20.798 1.00 22.14 O ATOM 849 OE2 GLU A 58 10.371 -1.112 22.750 1.00 21.02 O ATOM 0 H GLU A 58 12.422 -2.392 18.215 1.00 62.05 H new ATOM 0 HA GLU A 58 13.245 -1.141 20.689 1.00 51.04 H new ATOM 0 HB2 GLU A 58 11.665 -3.344 19.884 1.00 2.40 H new ATOM 0 HB3 GLU A 58 13.045 -4.052 20.700 1.00 2.40 H new ATOM 0 HG2 GLU A 58 11.542 -3.737 22.448 1.00 73.34 H new ATOM 0 HG3 GLU A 58 12.572 -2.325 22.584 1.00 73.34 H new ATOM 856 N ALA A 59 15.716 -1.498 20.187 1.00 62.15 N ATOM 857 CA ALA A 59 17.144 -1.787 20.228 1.00 62.33 C ATOM 858 C ALA A 59 17.666 -1.776 21.661 1.00 54.34 C ATOM 859 O ALA A 59 18.346 -0.839 22.076 1.00 24.12 O ATOM 860 CB ALA A 59 17.910 -0.785 19.377 1.00 24.10 C ATOM 0 H ALA A 59 15.485 -0.506 20.239 1.00 62.15 H new ATOM 0 HA ALA A 59 17.299 -2.786 19.821 1.00 62.33 H new ATOM 0 HB1 ALA A 59 18.975 -1.013 19.417 1.00 24.10 H new ATOM 0 HB2 ALA A 59 17.565 -0.845 18.345 1.00 24.10 H new ATOM 0 HB3 ALA A 59 17.740 0.222 19.759 1.00 24.10 H new ATOM 866 N GLY A 60 17.341 -2.823 22.412 1.00 34.15 N ATOM 867 CA GLY A 60 17.784 -2.913 23.791 1.00 1.44 C ATOM 868 C GLY A 60 17.865 -4.344 24.282 1.00 24.45 C ATOM 869 O GLY A 60 18.380 -5.220 23.586 1.00 22.01 O ATOM 0 H GLY A 60 16.779 -3.611 22.090 1.00 34.15 H new ATOM 0 HA2 GLY A 60 18.763 -2.444 23.886 1.00 1.44 H new ATOM 0 HA3 GLY A 60 17.099 -2.352 24.427 1.00 1.44 H new ATOM 873 N THR A 61 17.357 -4.585 25.487 1.00 24.03 N ATOM 874 CA THR A 61 17.377 -5.920 26.073 1.00 43.45 C ATOM 875 C THR A 61 16.644 -6.920 25.186 1.00 43.22 C ATOM 876 O THR A 61 17.221 -7.891 24.696 1.00 30.35 O ATOM 877 CB THR A 61 16.738 -5.928 27.474 1.00 72.22 C ATOM 878 OG1 THR A 61 17.724 -5.619 28.464 1.00 25.25 O ATOM 879 CG2 THR A 61 16.115 -7.283 27.776 1.00 1.22 C ATOM 0 H THR A 61 16.926 -3.873 26.076 1.00 24.03 H new ATOM 0 HA THR A 61 18.424 -6.213 26.158 1.00 43.45 H new ATOM 0 HB THR A 61 15.953 -5.172 27.496 1.00 72.22 H new ATOM 0 HG1 THR A 61 17.309 -5.624 29.352 1.00 25.25 H new ATOM 0 HG21 THR A 61 15.670 -7.265 28.771 1.00 1.22 H new ATOM 0 HG22 THR A 61 15.344 -7.502 27.037 1.00 1.22 H new ATOM 0 HG23 THR A 61 16.884 -8.054 27.737 1.00 1.22 H new ATOM 887 N PRO A 62 15.342 -6.679 24.972 1.00 43.13 N ATOM 888 CA PRO A 62 14.503 -7.547 24.141 1.00 33.53 C ATOM 889 C PRO A 62 14.863 -7.460 22.662 1.00 12.31 C ATOM 890 O PRO A 62 14.614 -6.454 21.997 1.00 62.24 O ATOM 891 CB PRO A 62 13.090 -7.009 24.381 1.00 71.24 C ATOM 892 CG PRO A 62 13.288 -5.585 24.772 1.00 62.45 C ATOM 893 CD PRO A 62 14.590 -5.540 25.523 1.00 13.33 C ATOM 0 HA PRO A 62 14.623 -8.599 24.400 1.00 33.53 H new ATOM 0 HB2 PRO A 62 12.477 -7.091 23.483 1.00 71.24 H new ATOM 0 HB3 PRO A 62 12.582 -7.568 25.166 1.00 71.24 H new ATOM 0 HG2 PRO A 62 13.321 -4.940 23.894 1.00 62.45 H new ATOM 0 HG3 PRO A 62 12.466 -5.233 25.395 1.00 62.45 H new ATOM 0 HD2 PRO A 62 15.114 -4.598 25.363 1.00 13.33 H new ATOM 0 HD3 PRO A 62 14.438 -5.641 26.598 1.00 13.33 H new ATOM 901 N PRO A 63 15.462 -8.537 22.133 1.00 2.23 N ATOM 902 CA PRO A 63 15.868 -8.606 20.726 1.00 2.24 C ATOM 903 C PRO A 63 14.674 -8.685 19.782 1.00 71.04 C ATOM 904 O PRO A 63 14.257 -9.773 19.382 1.00 53.23 O ATOM 905 CB PRO A 63 16.691 -9.895 20.658 1.00 51.25 C ATOM 906 CG PRO A 63 16.179 -10.731 21.779 1.00 61.31 C ATOM 907 CD PRO A 63 15.789 -9.770 22.868 1.00 62.41 C ATOM 0 HA PRO A 63 16.417 -7.717 20.415 1.00 2.24 H new ATOM 0 HB2 PRO A 63 16.562 -10.397 19.699 1.00 51.25 H new ATOM 0 HB3 PRO A 63 17.756 -9.691 20.770 1.00 51.25 H new ATOM 0 HG2 PRO A 63 15.324 -11.329 21.461 1.00 61.31 H new ATOM 0 HG3 PRO A 63 16.943 -11.427 22.127 1.00 61.31 H new ATOM 0 HD2 PRO A 63 14.936 -10.135 23.440 1.00 62.41 H new ATOM 0 HD3 PRO A 63 16.603 -9.612 23.575 1.00 62.41 H new ATOM 915 N LEU A 64 14.128 -7.527 19.428 1.00 51.14 N ATOM 916 CA LEU A 64 12.981 -7.465 18.528 1.00 32.04 C ATOM 917 C LEU A 64 12.590 -6.019 18.243 1.00 41.50 C ATOM 918 O LEU A 64 13.259 -5.085 18.687 1.00 21.51 O ATOM 919 CB LEU A 64 11.793 -8.216 19.132 1.00 22.44 C ATOM 920 CG LEU A 64 10.874 -7.399 20.041 1.00 31.41 C ATOM 921 CD1 LEU A 64 9.835 -8.297 20.695 1.00 54.22 C ATOM 922 CD2 LEU A 64 11.685 -6.663 21.097 1.00 42.20 C ATOM 0 H LEU A 64 14.461 -6.618 19.750 1.00 51.14 H new ATOM 0 HA LEU A 64 13.263 -7.938 17.587 1.00 32.04 H new ATOM 0 HB2 LEU A 64 11.195 -8.625 18.317 1.00 22.44 H new ATOM 0 HB3 LEU A 64 12.176 -9.062 19.702 1.00 22.44 H new ATOM 0 HG LEU A 64 10.354 -6.660 19.431 1.00 31.41 H new ATOM 0 HD11 LEU A 64 9.190 -7.698 21.338 1.00 54.22 H new ATOM 0 HD12 LEU A 64 9.233 -8.778 19.924 1.00 54.22 H new ATOM 0 HD13 LEU A 64 10.336 -9.059 21.292 1.00 54.22 H new ATOM 0 HD21 LEU A 64 11.014 -6.087 21.735 1.00 42.20 H new ATOM 0 HD22 LEU A 64 12.232 -7.384 21.704 1.00 42.20 H new ATOM 0 HD23 LEU A 64 12.390 -5.990 20.610 1.00 42.20 H new ATOM 934 N TRP A 65 11.503 -5.840 17.501 1.00 31.45 N ATOM 935 CA TRP A 65 11.022 -4.507 17.159 1.00 53.22 C ATOM 936 C TRP A 65 9.498 -4.473 17.114 1.00 40.23 C ATOM 937 O TRP A 65 8.848 -5.508 16.966 1.00 52.11 O ATOM 938 CB TRP A 65 11.594 -4.067 15.811 1.00 41.45 C ATOM 939 CG TRP A 65 12.857 -4.784 15.439 1.00 54.35 C ATOM 940 CD1 TRP A 65 12.958 -5.985 14.797 1.00 42.13 C ATOM 941 CD2 TRP A 65 14.197 -4.345 15.688 1.00 75.21 C ATOM 942 NE1 TRP A 65 14.281 -6.320 14.632 1.00 13.51 N ATOM 943 CE2 TRP A 65 15.060 -5.330 15.169 1.00 3.34 C ATOM 944 CE3 TRP A 65 14.751 -3.216 16.297 1.00 53.04 C ATOM 945 CZ2 TRP A 65 16.446 -5.217 15.244 1.00 61.45 C ATOM 946 CZ3 TRP A 65 16.126 -3.106 16.370 1.00 63.23 C ATOM 947 CH2 TRP A 65 16.961 -4.102 15.845 1.00 45.50 C ATOM 0 H TRP A 65 10.938 -6.601 17.125 1.00 31.45 H new ATOM 0 HA TRP A 65 11.359 -3.817 17.932 1.00 53.22 H new ATOM 0 HB2 TRP A 65 10.847 -4.235 15.035 1.00 41.45 H new ATOM 0 HB3 TRP A 65 11.788 -2.995 15.839 1.00 41.45 H new ATOM 0 HD1 TRP A 65 12.122 -6.584 14.467 1.00 42.13 H new ATOM 0 HE1 TRP A 65 14.626 -7.168 14.183 1.00 13.51 H new ATOM 0 HE3 TRP A 65 14.115 -2.443 16.703 1.00 53.04 H new ATOM 0 HZ2 TRP A 65 17.092 -5.983 14.841 1.00 61.45 H new ATOM 0 HZ3 TRP A 65 16.565 -2.238 16.839 1.00 63.23 H new ATOM 0 HH2 TRP A 65 18.032 -3.986 15.917 1.00 45.50 H new ATOM 958 N LYS A 66 8.933 -3.277 17.242 1.00 62.04 N ATOM 959 CA LYS A 66 7.485 -3.107 17.214 1.00 63.31 C ATOM 960 C LYS A 66 7.035 -2.491 15.893 1.00 11.45 C ATOM 961 O LYS A 66 7.759 -1.699 15.289 1.00 15.51 O ATOM 962 CB LYS A 66 7.032 -2.227 18.381 1.00 72.41 C ATOM 963 CG LYS A 66 6.384 -3.005 19.513 1.00 21.23 C ATOM 964 CD LYS A 66 5.443 -2.130 20.324 1.00 72.11 C ATOM 965 CE LYS A 66 6.208 -1.174 21.226 1.00 44.04 C ATOM 966 NZ LYS A 66 6.740 -1.859 22.436 1.00 12.14 N ATOM 0 H LYS A 66 9.456 -2.410 17.366 1.00 62.04 H new ATOM 0 HA LYS A 66 7.026 -4.091 17.310 1.00 63.31 H new ATOM 0 HB2 LYS A 66 7.893 -1.684 18.771 1.00 72.41 H new ATOM 0 HB3 LYS A 66 6.326 -1.483 18.012 1.00 72.41 H new ATOM 0 HG2 LYS A 66 5.833 -3.852 19.105 1.00 21.23 H new ATOM 0 HG3 LYS A 66 7.157 -3.412 20.165 1.00 21.23 H new ATOM 0 HD2 LYS A 66 4.802 -1.561 19.650 1.00 72.11 H new ATOM 0 HD3 LYS A 66 4.791 -2.759 20.929 1.00 72.11 H new ATOM 0 HE2 LYS A 66 7.032 -0.730 20.668 1.00 44.04 H new ATOM 0 HE3 LYS A 66 5.552 -0.358 21.530 1.00 44.04 H new ATOM 0 HZ1 LYS A 66 7.240 -1.170 23.033 1.00 12.14 H new ATOM 0 HZ2 LYS A 66 5.953 -2.276 22.973 1.00 12.14 H new ATOM 0 HZ3 LYS A 66 7.399 -2.610 22.148 1.00 12.14 H new ATOM 980 N ILE A 67 5.836 -2.858 15.453 1.00 44.44 N ATOM 981 CA ILE A 67 5.290 -2.338 14.205 1.00 14.24 C ATOM 982 C ILE A 67 4.245 -1.259 14.470 1.00 35.55 C ATOM 983 O ILE A 67 3.407 -1.398 15.362 1.00 43.13 O ATOM 984 CB ILE A 67 4.653 -3.457 13.360 1.00 2.11 C ATOM 985 CG1 ILE A 67 3.482 -4.091 14.113 1.00 53.02 C ATOM 986 CG2 ILE A 67 5.693 -4.509 13.005 1.00 43.01 C ATOM 987 CD1 ILE A 67 2.805 -5.207 13.348 1.00 41.11 C ATOM 0 H ILE A 67 5.225 -3.512 15.941 1.00 44.44 H new ATOM 0 HA ILE A 67 6.123 -1.906 13.651 1.00 14.24 H new ATOM 0 HB ILE A 67 4.273 -3.023 12.435 1.00 2.11 H new ATOM 0 HG12 ILE A 67 3.841 -4.480 15.066 1.00 53.02 H new ATOM 0 HG13 ILE A 67 2.747 -3.319 14.341 1.00 53.02 H new ATOM 0 HG21 ILE A 67 5.228 -5.293 12.408 1.00 43.01 H new ATOM 0 HG22 ILE A 67 6.498 -4.047 12.433 1.00 43.01 H new ATOM 0 HG23 ILE A 67 6.099 -4.942 13.919 1.00 43.01 H new ATOM 0 HD11 ILE A 67 1.985 -5.610 13.942 1.00 41.11 H new ATOM 0 HD12 ILE A 67 2.415 -4.819 12.407 1.00 41.11 H new ATOM 0 HD13 ILE A 67 3.527 -5.998 13.143 1.00 41.11 H new ATOM 999 N ALA A 68 4.299 -0.186 13.689 1.00 53.10 N ATOM 1000 CA ALA A 68 3.354 0.915 13.836 1.00 25.34 C ATOM 1001 C ALA A 68 2.582 1.153 12.543 1.00 24.41 C ATOM 1002 O ALA A 68 1.354 1.062 12.516 1.00 24.54 O ATOM 1003 CB ALA A 68 4.083 2.182 14.259 1.00 32.23 C ATOM 0 H ALA A 68 4.987 -0.055 12.948 1.00 53.10 H new ATOM 0 HA ALA A 68 2.637 0.645 14.611 1.00 25.34 H new ATOM 0 HB1 ALA A 68 3.366 2.996 14.365 1.00 32.23 H new ATOM 0 HB2 ALA A 68 4.584 2.013 15.212 1.00 32.23 H new ATOM 0 HB3 ALA A 68 4.822 2.446 13.503 1.00 32.23 H new