USER MOD reduce.3.24.130724 H: found=0, std=0, add=516, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 516 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 62 HIS : no HD1:sc=-0.00788 K(o=-0.7,f=-0.13) USER MOD Set 1.2: A 63 HIS : no HD1:sc= -0.695 K(o=-0.7,f=-0.13) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -172:sc= 0 (180deg=-0.0786) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 164:sc= -1.06 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 169:sc= -1.7 (180deg=-2.03) USER MOD Single : A 16 LYS NZ :NH3+ 167:sc= -0.0211 (180deg=-0.2) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 166:sc= -0.0152 (180deg=-0.226) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.161 K(o=-0.16,f=-1!) USER MOD Single : A 29 THR OG1 : rot 79:sc= 1.16 USER MOD Single : A 31 ASN : amide:sc= 1.2 K(o=1.2,f=-0.0088) USER MOD Single : A 32 TYR OH : rot 15:sc= -0.256 USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.605 USER MOD Single : A 48 LYS NZ :NH3+ 175:sc= 0.971 (180deg=0.857) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 HIS : no HD1:sc= -0.0823 X(o=-0.082,f=-0.21) USER MOD Single : A 58 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 59 HIS : no HD1:sc=-0.00654 X(o=-0.0065,f=0) USER MOD Single : A 60 HIS : no HD1:sc= -0.0215 X(o=-0.022,f=-0.0059) USER MOD Single : A 61 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 8.125 -14.914 -0.879 1.00 0.00 N ATOM 2 CA MET A 1 7.479 -13.608 -1.132 1.00 52.33 C ATOM 3 C MET A 1 7.770 -12.647 0.012 1.00 20.40 C ATOM 4 O MET A 1 7.134 -12.713 1.066 1.00 53.04 O ATOM 5 CB MET A 1 5.960 -13.770 -1.272 1.00 2.45 C ATOM 6 CG MET A 1 5.527 -14.626 -2.451 1.00 34.44 C ATOM 7 SD MET A 1 3.732 -14.775 -2.565 1.00 60.43 S ATOM 8 CE MET A 1 3.569 -15.723 -4.079 1.00 52.45 C ATOM 0 H1 MET A 1 8.035 -15.515 -1.723 1.00 0.00 H new ATOM 0 H2 MET A 1 9.132 -14.767 -0.664 1.00 0.00 H new ATOM 0 H3 MET A 1 7.663 -15.379 -0.072 1.00 0.00 H new ATOM 0 HA MET A 1 7.884 -13.208 -2.062 1.00 52.33 H new ATOM 0 HB2 MET A 1 5.568 -14.210 -0.355 1.00 2.45 H new ATOM 0 HB3 MET A 1 5.509 -12.783 -1.370 1.00 2.45 H new ATOM 0 HG2 MET A 1 5.913 -14.192 -3.373 1.00 34.44 H new ATOM 0 HG3 MET A 1 5.967 -15.619 -2.357 1.00 34.44 H new ATOM 0 HE1 MET A 1 2.513 -15.898 -4.287 1.00 52.45 H new ATOM 0 HE2 MET A 1 4.014 -15.169 -4.905 1.00 52.45 H new ATOM 0 HE3 MET A 1 4.080 -16.679 -3.966 1.00 52.45 H new ATOM 20 N GLY A 2 8.739 -11.764 -0.188 1.00 21.40 N ATOM 21 CA GLY A 2 9.065 -10.787 0.833 1.00 33.40 C ATOM 22 C GLY A 2 8.148 -9.586 0.761 1.00 65.22 C ATOM 23 O GLY A 2 7.941 -8.883 1.750 1.00 33.13 O ATOM 0 H GLY A 2 9.304 -11.706 -1.036 1.00 21.40 H new ATOM 0 HA2 GLY A 2 8.987 -11.248 1.818 1.00 33.40 H new ATOM 0 HA3 GLY A 2 10.099 -10.465 0.713 1.00 33.40 H new ATOM 27 N GLU A 3 7.603 -9.357 -0.422 1.00 41.02 N ATOM 28 CA GLU A 3 6.670 -8.266 -0.652 1.00 42.24 C ATOM 29 C GLU A 3 5.327 -8.832 -1.093 1.00 3.55 C ATOM 30 O GLU A 3 5.239 -10.008 -1.457 1.00 75.23 O ATOM 31 CB GLU A 3 7.241 -7.317 -1.706 1.00 71.13 C ATOM 32 CG GLU A 3 8.563 -6.698 -1.284 1.00 4.03 C ATOM 33 CD GLU A 3 9.315 -6.067 -2.433 1.00 40.01 C ATOM 34 OE1 GLU A 3 9.080 -4.878 -2.728 1.00 1.12 O ATOM 35 OE2 GLU A 3 10.160 -6.759 -3.039 1.00 40.21 O ATOM 0 H GLU A 3 7.794 -9.922 -1.250 1.00 41.02 H new ATOM 0 HA GLU A 3 6.520 -7.703 0.269 1.00 42.24 H new ATOM 0 HB2 GLU A 3 7.381 -7.860 -2.640 1.00 71.13 H new ATOM 0 HB3 GLU A 3 6.520 -6.524 -1.903 1.00 71.13 H new ATOM 0 HG2 GLU A 3 8.376 -5.942 -0.521 1.00 4.03 H new ATOM 0 HG3 GLU A 3 9.187 -7.466 -0.827 1.00 4.03 H new ATOM 42 N LEU A 4 4.285 -8.020 -1.051 1.00 40.24 N ATOM 43 CA LEU A 4 2.948 -8.507 -1.350 1.00 14.41 C ATOM 44 C LEU A 4 2.459 -8.028 -2.712 1.00 20.32 C ATOM 45 O LEU A 4 3.141 -7.268 -3.405 1.00 73.32 O ATOM 46 CB LEU A 4 1.976 -8.083 -0.253 1.00 14.11 C ATOM 47 CG LEU A 4 2.251 -8.704 1.117 1.00 1.51 C ATOM 48 CD1 LEU A 4 1.242 -8.213 2.132 1.00 63.14 C ATOM 49 CD2 LEU A 4 2.220 -10.223 1.028 1.00 11.51 C ATOM 0 H LEU A 4 4.336 -7.029 -0.815 1.00 40.24 H new ATOM 0 HA LEU A 4 2.993 -9.595 -1.387 1.00 14.41 H new ATOM 0 HB2 LEU A 4 2.007 -6.998 -0.158 1.00 14.11 H new ATOM 0 HB3 LEU A 4 0.964 -8.347 -0.560 1.00 14.11 H new ATOM 0 HG LEU A 4 3.245 -8.397 1.442 1.00 1.51 H new ATOM 0 HD11 LEU A 4 1.452 -8.665 3.102 1.00 63.14 H new ATOM 0 HD12 LEU A 4 1.308 -7.128 2.215 1.00 63.14 H new ATOM 0 HD13 LEU A 4 0.238 -8.492 1.812 1.00 63.14 H new ATOM 0 HD21 LEU A 4 2.418 -10.649 2.012 1.00 11.51 H new ATOM 0 HD22 LEU A 4 1.238 -10.547 0.683 1.00 11.51 H new ATOM 0 HD23 LEU A 4 2.982 -10.562 0.326 1.00 11.51 H new ATOM 61 N SER A 5 1.271 -8.481 -3.092 1.00 2.43 N ATOM 62 CA SER A 5 0.715 -8.182 -4.400 1.00 51.01 C ATOM 63 C SER A 5 -0.140 -6.923 -4.354 1.00 21.43 C ATOM 64 O SER A 5 -1.244 -6.932 -3.813 1.00 20.13 O ATOM 65 CB SER A 5 -0.118 -9.366 -4.884 1.00 13.33 C ATOM 66 OG SER A 5 0.612 -10.578 -4.773 1.00 32.50 O ATOM 0 H SER A 5 0.672 -9.061 -2.505 1.00 2.43 H new ATOM 0 HA SER A 5 1.536 -8.007 -5.095 1.00 51.01 H new ATOM 0 HB2 SER A 5 -1.035 -9.434 -4.299 1.00 13.33 H new ATOM 0 HB3 SER A 5 -0.413 -9.208 -5.921 1.00 13.33 H new ATOM 0 HG SER A 5 0.058 -11.323 -5.087 1.00 32.50 H new ATOM 72 N TRP A 6 0.382 -5.843 -4.908 1.00 31.23 N ATOM 73 CA TRP A 6 -0.354 -4.592 -4.991 1.00 53.24 C ATOM 74 C TRP A 6 -1.237 -4.581 -6.233 1.00 61.34 C ATOM 75 O TRP A 6 -0.801 -4.980 -7.315 1.00 0.02 O ATOM 76 CB TRP A 6 0.613 -3.406 -5.028 1.00 34.10 C ATOM 77 CG TRP A 6 1.259 -3.106 -3.706 1.00 22.22 C ATOM 78 CD1 TRP A 6 2.023 -3.946 -2.947 1.00 11.13 C ATOM 79 CD2 TRP A 6 1.206 -1.865 -2.997 1.00 3.45 C ATOM 80 NE1 TRP A 6 2.434 -3.305 -1.803 1.00 25.24 N ATOM 81 CE2 TRP A 6 1.946 -2.026 -1.814 1.00 45.35 C ATOM 82 CE3 TRP A 6 0.597 -0.633 -3.250 1.00 61.11 C ATOM 83 CZ2 TRP A 6 2.096 -1.001 -0.888 1.00 20.43 C ATOM 84 CZ3 TRP A 6 0.748 0.384 -2.328 1.00 54.02 C ATOM 85 CH2 TRP A 6 1.494 0.196 -1.160 1.00 13.01 C ATOM 0 H TRP A 6 1.319 -5.807 -5.310 1.00 31.23 H new ATOM 0 HA TRP A 6 -0.985 -4.503 -4.107 1.00 53.24 H new ATOM 0 HB2 TRP A 6 1.391 -3.607 -5.764 1.00 34.10 H new ATOM 0 HB3 TRP A 6 0.074 -2.521 -5.367 1.00 34.10 H new ATOM 0 HD1 TRP A 6 2.268 -4.965 -3.208 1.00 11.13 H new ATOM 0 HE1 TRP A 6 3.008 -3.715 -1.067 1.00 25.24 H new ATOM 0 HE3 TRP A 6 0.019 -0.479 -4.149 1.00 61.11 H new ATOM 0 HZ2 TRP A 6 2.669 -1.145 0.016 1.00 20.43 H new ATOM 0 HZ3 TRP A 6 0.282 1.341 -2.512 1.00 54.02 H new ATOM 0 HH2 TRP A 6 1.596 1.012 -0.460 1.00 13.01 H new ATOM 96 N THR A 7 -2.480 -4.145 -6.082 1.00 74.41 N ATOM 97 CA THR A 7 -3.392 -4.068 -7.211 1.00 72.41 C ATOM 98 C THR A 7 -3.219 -2.749 -7.957 1.00 13.20 C ATOM 99 O THR A 7 -2.631 -1.801 -7.428 1.00 63.21 O ATOM 100 CB THR A 7 -4.866 -4.212 -6.770 1.00 11.20 C ATOM 101 OG1 THR A 7 -5.204 -3.195 -5.816 1.00 61.41 O ATOM 102 CG2 THR A 7 -5.117 -5.589 -6.168 1.00 42.33 C ATOM 0 H THR A 7 -2.877 -3.841 -5.193 1.00 74.41 H new ATOM 0 HA THR A 7 -3.146 -4.898 -7.873 1.00 72.41 H new ATOM 0 HB THR A 7 -5.496 -4.096 -7.652 1.00 11.20 H new ATOM 0 HG1 THR A 7 -6.179 -3.125 -5.744 1.00 61.41 H new ATOM 0 HG21 THR A 7 -6.161 -5.669 -5.864 1.00 42.33 H new ATOM 0 HG22 THR A 7 -4.895 -6.356 -6.910 1.00 42.33 H new ATOM 0 HG23 THR A 7 -4.475 -5.729 -5.299 1.00 42.33 H new ATOM 110 N ALA A 8 -3.733 -2.693 -9.181 1.00 54.33 N ATOM 111 CA ALA A 8 -3.669 -1.483 -9.992 1.00 21.21 C ATOM 112 C ALA A 8 -4.376 -0.332 -9.292 1.00 14.32 C ATOM 113 O ALA A 8 -4.052 0.833 -9.515 1.00 5.50 O ATOM 114 CB ALA A 8 -4.278 -1.731 -11.364 1.00 63.42 C ATOM 0 H ALA A 8 -4.201 -3.477 -9.635 1.00 54.33 H new ATOM 0 HA ALA A 8 -2.622 -1.211 -10.124 1.00 21.21 H new ATOM 0 HB1 ALA A 8 -4.223 -0.818 -11.957 1.00 63.42 H new ATOM 0 HB2 ALA A 8 -3.728 -2.525 -11.868 1.00 63.42 H new ATOM 0 HB3 ALA A 8 -5.321 -2.027 -11.251 1.00 63.42 H new ATOM 120 N GLU A 9 -5.337 -0.670 -8.438 1.00 4.23 N ATOM 121 CA GLU A 9 -6.018 0.322 -7.615 1.00 15.02 C ATOM 122 C GLU A 9 -5.002 1.072 -6.766 1.00 71.23 C ATOM 123 O GLU A 9 -4.954 2.304 -6.760 1.00 73.44 O ATOM 124 CB GLU A 9 -7.016 -0.346 -6.677 1.00 35.54 C ATOM 125 CG GLU A 9 -7.910 -1.378 -7.331 1.00 63.11 C ATOM 126 CD GLU A 9 -8.823 -2.049 -6.326 1.00 0.02 C ATOM 127 OE1 GLU A 9 -8.306 -2.695 -5.388 1.00 43.02 O ATOM 128 OE2 GLU A 9 -10.059 -1.927 -6.463 1.00 13.01 O ATOM 0 H GLU A 9 -5.662 -1.627 -8.298 1.00 4.23 H new ATOM 0 HA GLU A 9 -6.543 1.007 -8.281 1.00 15.02 H new ATOM 0 HB2 GLU A 9 -6.467 -0.824 -5.866 1.00 35.54 H new ATOM 0 HB3 GLU A 9 -7.643 0.424 -6.228 1.00 35.54 H new ATOM 0 HG2 GLU A 9 -8.510 -0.900 -8.105 1.00 63.11 H new ATOM 0 HG3 GLU A 9 -7.295 -2.132 -7.824 1.00 63.11 H new ATOM 135 N ALA A 10 -4.184 0.303 -6.056 1.00 31.14 N ATOM 136 CA ALA A 10 -3.184 0.860 -5.158 1.00 55.54 C ATOM 137 C ALA A 10 -2.061 1.521 -5.944 1.00 1.20 C ATOM 138 O ALA A 10 -1.634 2.623 -5.609 1.00 0.35 O ATOM 139 CB ALA A 10 -2.632 -0.224 -4.245 1.00 32.32 C ATOM 0 H ALA A 10 -4.196 -0.716 -6.087 1.00 31.14 H new ATOM 0 HA ALA A 10 -3.661 1.623 -4.543 1.00 55.54 H new ATOM 0 HB1 ALA A 10 -1.885 0.207 -3.579 1.00 32.32 H new ATOM 0 HB2 ALA A 10 -3.443 -0.650 -3.654 1.00 32.32 H new ATOM 0 HB3 ALA A 10 -2.172 -1.007 -4.847 1.00 32.32 H new ATOM 145 N GLU A 11 -1.604 0.851 -6.998 1.00 65.21 N ATOM 146 CA GLU A 11 -0.554 1.385 -7.864 1.00 25.33 C ATOM 147 C GLU A 11 -0.972 2.717 -8.484 1.00 2.34 C ATOM 148 O GLU A 11 -0.135 3.583 -8.729 1.00 51.33 O ATOM 149 CB GLU A 11 -0.215 0.383 -8.971 1.00 4.11 C ATOM 150 CG GLU A 11 0.496 -0.868 -8.481 1.00 22.23 C ATOM 151 CD GLU A 11 1.918 -0.606 -8.012 1.00 13.31 C ATOM 152 OE1 GLU A 11 2.398 0.544 -8.132 1.00 12.13 O ATOM 153 OE2 GLU A 11 2.571 -1.556 -7.531 1.00 0.22 O ATOM 0 H GLU A 11 -1.946 -0.069 -7.275 1.00 65.21 H new ATOM 0 HA GLU A 11 0.330 1.554 -7.249 1.00 25.33 H new ATOM 0 HB2 GLU A 11 -1.136 0.090 -9.475 1.00 4.11 H new ATOM 0 HB3 GLU A 11 0.412 0.877 -9.713 1.00 4.11 H new ATOM 0 HG2 GLU A 11 -0.075 -1.305 -7.662 1.00 22.23 H new ATOM 0 HG3 GLU A 11 0.515 -1.605 -9.284 1.00 22.23 H new ATOM 160 N LYS A 12 -2.265 2.871 -8.734 1.00 5.32 N ATOM 161 CA LYS A 12 -2.800 4.102 -9.297 1.00 13.02 C ATOM 162 C LYS A 12 -2.602 5.263 -8.327 1.00 4.00 C ATOM 163 O LYS A 12 -2.088 6.321 -8.696 1.00 65.53 O ATOM 164 CB LYS A 12 -4.290 3.934 -9.596 1.00 43.34 C ATOM 165 CG LYS A 12 -4.882 5.054 -10.434 1.00 22.31 C ATOM 166 CD LYS A 12 -4.356 5.015 -11.860 1.00 11.25 C ATOM 167 CE LYS A 12 -4.741 3.718 -12.559 1.00 32.54 C ATOM 168 NZ LYS A 12 -4.156 3.624 -13.920 1.00 53.21 N ATOM 0 H LYS A 12 -2.967 2.153 -8.554 1.00 5.32 H new ATOM 0 HA LYS A 12 -2.266 4.320 -10.222 1.00 13.02 H new ATOM 0 HB2 LYS A 12 -4.442 2.987 -10.114 1.00 43.34 H new ATOM 0 HB3 LYS A 12 -4.834 3.872 -8.654 1.00 43.34 H new ATOM 0 HG2 LYS A 12 -5.969 4.969 -10.443 1.00 22.31 H new ATOM 0 HG3 LYS A 12 -4.641 6.016 -9.981 1.00 22.31 H new ATOM 0 HD2 LYS A 12 -4.752 5.863 -12.419 1.00 11.25 H new ATOM 0 HD3 LYS A 12 -3.271 5.118 -11.852 1.00 11.25 H new ATOM 0 HE2 LYS A 12 -4.405 2.871 -11.961 1.00 32.54 H new ATOM 0 HE3 LYS A 12 -5.827 3.651 -12.626 1.00 32.54 H new ATOM 0 HZ1 LYS A 12 -4.443 2.726 -14.360 1.00 53.21 H new ATOM 0 HZ2 LYS A 12 -4.496 4.418 -14.500 1.00 53.21 H new ATOM 0 HZ3 LYS A 12 -3.119 3.662 -13.855 1.00 53.21 H new ATOM 182 N MET A 13 -3.007 5.045 -7.083 1.00 60.14 N ATOM 183 CA MET A 13 -2.927 6.075 -6.055 1.00 52.11 C ATOM 184 C MET A 13 -1.486 6.289 -5.611 1.00 73.25 C ATOM 185 O MET A 13 -1.084 7.405 -5.277 1.00 75.41 O ATOM 186 CB MET A 13 -3.798 5.693 -4.857 1.00 14.12 C ATOM 187 CG MET A 13 -5.282 5.625 -5.178 1.00 13.04 C ATOM 188 SD MET A 13 -6.270 5.010 -3.801 1.00 13.42 S ATOM 189 CE MET A 13 -5.663 3.328 -3.673 1.00 32.24 C ATOM 0 H MET A 13 -3.396 4.159 -6.760 1.00 60.14 H new ATOM 0 HA MET A 13 -3.296 7.009 -6.478 1.00 52.11 H new ATOM 0 HB2 MET A 13 -3.473 4.725 -4.477 1.00 14.12 H new ATOM 0 HB3 MET A 13 -3.641 6.418 -4.059 1.00 14.12 H new ATOM 0 HG2 MET A 13 -5.634 6.618 -5.456 1.00 13.04 H new ATOM 0 HG3 MET A 13 -5.432 4.979 -6.043 1.00 13.04 H new ATOM 0 HE1 MET A 13 -6.030 2.878 -2.751 1.00 32.24 H new ATOM 0 HE2 MET A 13 -6.016 2.748 -4.526 1.00 32.24 H new ATOM 0 HE3 MET A 13 -4.573 3.334 -3.665 1.00 32.24 H new ATOM 199 N LEU A 14 -0.707 5.216 -5.623 1.00 54.41 N ATOM 200 CA LEU A 14 0.696 5.283 -5.241 1.00 21.11 C ATOM 201 C LEU A 14 1.523 5.905 -6.365 1.00 3.10 C ATOM 202 O LEU A 14 2.640 6.370 -6.146 1.00 71.33 O ATOM 203 CB LEU A 14 1.217 3.883 -4.902 1.00 61.55 C ATOM 204 CG LEU A 14 2.611 3.834 -4.272 1.00 43.05 C ATOM 205 CD1 LEU A 14 2.616 4.533 -2.920 1.00 11.15 C ATOM 206 CD2 LEU A 14 3.080 2.394 -4.129 1.00 21.53 C ATOM 0 H LEU A 14 -1.025 4.286 -5.894 1.00 54.41 H new ATOM 0 HA LEU A 14 0.790 5.913 -4.356 1.00 21.11 H new ATOM 0 HB2 LEU A 14 0.512 3.407 -4.220 1.00 61.55 H new ATOM 0 HB3 LEU A 14 1.229 3.288 -5.815 1.00 61.55 H new ATOM 0 HG LEU A 14 3.303 4.360 -4.931 1.00 43.05 H new ATOM 0 HD11 LEU A 14 3.617 4.486 -2.490 1.00 11.15 H new ATOM 0 HD12 LEU A 14 2.324 5.575 -3.048 1.00 11.15 H new ATOM 0 HD13 LEU A 14 1.911 4.039 -2.252 1.00 11.15 H new ATOM 0 HD21 LEU A 14 4.073 2.378 -3.679 1.00 21.53 H new ATOM 0 HD22 LEU A 14 2.385 1.846 -3.493 1.00 21.53 H new ATOM 0 HD23 LEU A 14 3.119 1.925 -5.112 1.00 21.53 H new ATOM 218 N GLY A 15 0.954 5.920 -7.567 1.00 0.21 N ATOM 219 CA GLY A 15 1.614 6.540 -8.704 1.00 55.12 C ATOM 220 C GLY A 15 1.707 8.046 -8.554 1.00 34.20 C ATOM 221 O GLY A 15 2.541 8.697 -9.183 1.00 31.55 O ATOM 0 H GLY A 15 0.043 5.512 -7.775 1.00 0.21 H new ATOM 0 HA2 GLY A 15 2.616 6.124 -8.813 1.00 55.12 H new ATOM 0 HA3 GLY A 15 1.068 6.299 -9.616 1.00 55.12 H new ATOM 225 N LYS A 16 0.849 8.597 -7.708 1.00 22.23 N ATOM 226 CA LYS A 16 0.873 10.021 -7.406 1.00 43.41 C ATOM 227 C LYS A 16 1.952 10.314 -6.372 1.00 34.10 C ATOM 228 O LYS A 16 2.402 11.451 -6.216 1.00 33.11 O ATOM 229 CB LYS A 16 -0.486 10.463 -6.873 1.00 63.12 C ATOM 230 CG LYS A 16 -1.637 10.192 -7.830 1.00 51.01 C ATOM 231 CD LYS A 16 -2.955 10.712 -7.278 1.00 42.22 C ATOM 232 CE LYS A 16 -2.922 12.222 -7.080 1.00 55.54 C ATOM 233 NZ LYS A 16 -2.687 12.945 -8.358 1.00 73.32 N ATOM 0 H LYS A 16 0.123 8.076 -7.216 1.00 22.23 H new ATOM 0 HA LYS A 16 1.094 10.573 -8.320 1.00 43.41 H new ATOM 0 HB2 LYS A 16 -0.681 9.951 -5.931 1.00 63.12 H new ATOM 0 HB3 LYS A 16 -0.451 11.530 -6.654 1.00 63.12 H new ATOM 0 HG2 LYS A 16 -1.432 10.665 -8.791 1.00 51.01 H new ATOM 0 HG3 LYS A 16 -1.715 9.120 -8.012 1.00 51.01 H new ATOM 0 HD2 LYS A 16 -3.764 10.451 -7.960 1.00 42.22 H new ATOM 0 HD3 LYS A 16 -3.170 10.224 -6.327 1.00 42.22 H new ATOM 0 HE2 LYS A 16 -3.866 12.552 -6.645 1.00 55.54 H new ATOM 0 HE3 LYS A 16 -2.137 12.478 -6.369 1.00 55.54 H new ATOM 0 HZ1 LYS A 16 -2.888 13.957 -8.227 1.00 73.32 H new ATOM 0 HZ2 LYS A 16 -1.696 12.824 -8.648 1.00 73.32 H new ATOM 0 HZ3 LYS A 16 -3.313 12.561 -9.094 1.00 73.32 H new ATOM 247 N VAL A 17 2.370 9.264 -5.682 1.00 15.50 N ATOM 248 CA VAL A 17 3.346 9.368 -4.614 1.00 25.55 C ATOM 249 C VAL A 17 4.767 9.301 -5.178 1.00 15.04 C ATOM 250 O VAL A 17 5.111 8.365 -5.906 1.00 54.12 O ATOM 251 CB VAL A 17 3.133 8.240 -3.583 1.00 62.43 C ATOM 252 CG1 VAL A 17 4.175 8.291 -2.478 1.00 73.32 C ATOM 253 CG2 VAL A 17 1.729 8.311 -3.001 1.00 44.44 C ATOM 0 H VAL A 17 2.039 8.314 -5.849 1.00 15.50 H new ATOM 0 HA VAL A 17 3.212 10.329 -4.118 1.00 25.55 H new ATOM 0 HB VAL A 17 3.249 7.288 -4.101 1.00 62.43 H new ATOM 0 HG11 VAL A 17 3.994 7.482 -1.770 1.00 73.32 H new ATOM 0 HG12 VAL A 17 5.169 8.180 -2.910 1.00 73.32 H new ATOM 0 HG13 VAL A 17 4.110 9.248 -1.960 1.00 73.32 H new ATOM 0 HG21 VAL A 17 1.595 7.509 -2.276 1.00 44.44 H new ATOM 0 HG22 VAL A 17 1.588 9.273 -2.508 1.00 44.44 H new ATOM 0 HG23 VAL A 17 0.997 8.202 -3.802 1.00 44.44 H new ATOM 263 N PRO A 18 5.596 10.315 -4.876 1.00 55.14 N ATOM 264 CA PRO A 18 6.988 10.383 -5.347 1.00 1.42 C ATOM 265 C PRO A 18 7.794 9.145 -4.966 1.00 43.21 C ATOM 266 O PRO A 18 7.643 8.618 -3.865 1.00 12.12 O ATOM 267 CB PRO A 18 7.548 11.614 -4.633 1.00 43.41 C ATOM 268 CG PRO A 18 6.356 12.448 -4.323 1.00 2.52 C ATOM 269 CD PRO A 18 5.240 11.482 -4.052 1.00 40.11 C ATOM 0 HA PRO A 18 7.042 10.438 -6.434 1.00 1.42 H new ATOM 0 HB2 PRO A 18 8.083 11.336 -3.725 1.00 43.41 H new ATOM 0 HB3 PRO A 18 8.253 12.152 -5.266 1.00 43.41 H new ATOM 0 HG2 PRO A 18 6.539 13.086 -3.458 1.00 2.52 H new ATOM 0 HG3 PRO A 18 6.111 13.105 -5.158 1.00 2.52 H new ATOM 0 HD2 PRO A 18 5.179 11.224 -2.995 1.00 40.11 H new ATOM 0 HD3 PRO A 18 4.272 11.895 -4.336 1.00 40.11 H new ATOM 277 N PHE A 19 8.664 8.708 -5.876 1.00 14.31 N ATOM 278 CA PHE A 19 9.436 7.474 -5.706 1.00 12.32 C ATOM 279 C PHE A 19 10.229 7.449 -4.398 1.00 40.02 C ATOM 280 O PHE A 19 10.541 6.374 -3.885 1.00 12.40 O ATOM 281 CB PHE A 19 10.378 7.260 -6.899 1.00 51.22 C ATOM 282 CG PHE A 19 11.438 8.317 -7.062 1.00 13.43 C ATOM 283 CD1 PHE A 19 11.150 9.519 -7.688 1.00 12.32 C ATOM 284 CD2 PHE A 19 12.726 8.101 -6.596 1.00 52.25 C ATOM 285 CE1 PHE A 19 12.125 10.485 -7.844 1.00 1.30 C ATOM 286 CE2 PHE A 19 13.705 9.062 -6.752 1.00 51.24 C ATOM 287 CZ PHE A 19 13.404 10.255 -7.376 1.00 3.52 C ATOM 0 H PHE A 19 8.854 9.197 -6.751 1.00 14.31 H new ATOM 0 HA PHE A 19 8.716 6.657 -5.661 1.00 12.32 H new ATOM 0 HB2 PHE A 19 10.865 6.291 -6.791 1.00 51.22 H new ATOM 0 HB3 PHE A 19 9.783 7.218 -7.811 1.00 51.22 H new ATOM 0 HD1 PHE A 19 10.152 9.703 -8.058 1.00 12.32 H new ATOM 0 HD2 PHE A 19 12.966 7.170 -6.105 1.00 52.25 H new ATOM 0 HE1 PHE A 19 11.887 11.419 -8.331 1.00 1.30 H new ATOM 0 HE2 PHE A 19 14.705 8.880 -6.386 1.00 51.24 H new ATOM 0 HZ PHE A 19 14.168 11.009 -7.498 1.00 3.52 H new ATOM 297 N PHE A 20 10.559 8.628 -3.867 1.00 32.22 N ATOM 298 CA PHE A 20 11.245 8.723 -2.579 1.00 72.24 C ATOM 299 C PHE A 20 10.442 8.020 -1.498 1.00 11.44 C ATOM 300 O PHE A 20 10.838 6.976 -0.977 1.00 20.34 O ATOM 301 CB PHE A 20 11.440 10.184 -2.159 1.00 13.01 C ATOM 302 CG PHE A 20 12.349 10.970 -3.045 1.00 54.41 C ATOM 303 CD1 PHE A 20 13.720 10.804 -2.965 1.00 52.13 C ATOM 304 CD2 PHE A 20 11.834 11.879 -3.947 1.00 54.14 C ATOM 305 CE1 PHE A 20 14.564 11.533 -3.775 1.00 14.10 C ATOM 306 CE2 PHE A 20 12.672 12.614 -4.762 1.00 31.22 C ATOM 307 CZ PHE A 20 14.040 12.441 -4.674 1.00 32.10 C ATOM 0 H PHE A 20 10.363 9.527 -4.308 1.00 32.22 H new ATOM 0 HA PHE A 20 12.219 8.247 -2.696 1.00 72.24 H new ATOM 0 HB2 PHE A 20 10.467 10.674 -2.133 1.00 13.01 H new ATOM 0 HB3 PHE A 20 11.835 10.207 -1.143 1.00 13.01 H new ATOM 0 HD1 PHE A 20 14.133 10.097 -2.261 1.00 52.13 H new ATOM 0 HD2 PHE A 20 10.765 12.017 -4.016 1.00 54.14 H new ATOM 0 HE1 PHE A 20 15.633 11.394 -3.707 1.00 14.10 H new ATOM 0 HE2 PHE A 20 12.260 13.322 -5.466 1.00 31.22 H new ATOM 0 HZ PHE A 20 14.699 13.016 -5.308 1.00 32.10 H new ATOM 317 N VAL A 21 9.291 8.592 -1.189 1.00 25.55 N ATOM 318 CA VAL A 21 8.459 8.099 -0.113 1.00 13.24 C ATOM 319 C VAL A 21 7.592 6.937 -0.583 1.00 71.33 C ATOM 320 O VAL A 21 6.992 6.239 0.224 1.00 61.32 O ATOM 321 CB VAL A 21 7.581 9.226 0.469 1.00 63.54 C ATOM 322 CG1 VAL A 21 8.460 10.329 1.038 1.00 61.12 C ATOM 323 CG2 VAL A 21 6.641 9.789 -0.585 1.00 54.44 C ATOM 0 H VAL A 21 8.912 9.405 -1.675 1.00 25.55 H new ATOM 0 HA VAL A 21 9.118 7.738 0.677 1.00 13.24 H new ATOM 0 HB VAL A 21 6.973 8.806 1.270 1.00 63.54 H new ATOM 0 HG11 VAL A 21 7.832 11.120 1.447 1.00 61.12 H new ATOM 0 HG12 VAL A 21 9.090 9.921 1.829 1.00 61.12 H new ATOM 0 HG13 VAL A 21 9.089 10.737 0.247 1.00 61.12 H new ATOM 0 HG21 VAL A 21 6.035 10.581 -0.146 1.00 54.44 H new ATOM 0 HG22 VAL A 21 7.223 10.194 -1.413 1.00 54.44 H new ATOM 0 HG23 VAL A 21 5.990 8.996 -0.953 1.00 54.44 H new ATOM 333 N ARG A 22 7.543 6.727 -1.895 1.00 12.13 N ATOM 334 CA ARG A 22 6.800 5.611 -2.467 1.00 3.40 C ATOM 335 C ARG A 22 7.375 4.287 -1.978 1.00 31.25 C ATOM 336 O ARG A 22 6.638 3.396 -1.561 1.00 32.32 O ATOM 337 CB ARG A 22 6.840 5.659 -3.996 1.00 73.32 C ATOM 338 CG ARG A 22 6.073 4.529 -4.657 1.00 64.14 C ATOM 339 CD ARG A 22 6.274 4.514 -6.162 1.00 35.23 C ATOM 340 NE ARG A 22 5.742 5.708 -6.811 1.00 14.32 N ATOM 341 CZ ARG A 22 5.361 5.749 -8.085 1.00 32.23 C ATOM 342 NH1 ARG A 22 5.435 4.655 -8.836 1.00 55.35 N ATOM 343 NH2 ARG A 22 4.909 6.880 -8.607 1.00 73.22 N ATOM 0 H ARG A 22 8.011 7.317 -2.583 1.00 12.13 H new ATOM 0 HA ARG A 22 5.763 5.693 -2.142 1.00 3.40 H new ATOM 0 HB2 ARG A 22 6.430 6.611 -4.333 1.00 73.32 H new ATOM 0 HB3 ARG A 22 7.878 5.624 -4.326 1.00 73.32 H new ATOM 0 HG2 ARG A 22 6.397 3.576 -4.238 1.00 64.14 H new ATOM 0 HG3 ARG A 22 5.011 4.631 -4.433 1.00 64.14 H new ATOM 0 HD2 ARG A 22 7.338 4.429 -6.382 1.00 35.23 H new ATOM 0 HD3 ARG A 22 5.791 3.631 -6.581 1.00 35.23 H new ATOM 0 HE ARG A 22 5.657 6.560 -6.256 1.00 14.32 H new ATOM 0 HH11 ARG A 22 5.784 3.784 -8.436 1.00 55.35 H new ATOM 0 HH12 ARG A 22 5.143 4.686 -9.813 1.00 55.35 H new ATOM 0 HH21 ARG A 22 4.853 7.721 -8.032 1.00 73.22 H new ATOM 0 HH22 ARG A 22 4.617 6.910 -9.584 1.00 73.22 H new ATOM 357 N LYS A 23 8.699 4.180 -2.026 1.00 14.33 N ATOM 358 CA LYS A 23 9.399 3.000 -1.532 1.00 32.55 C ATOM 359 C LYS A 23 9.122 2.814 -0.044 1.00 4.31 C ATOM 360 O LYS A 23 8.886 1.699 0.430 1.00 23.11 O ATOM 361 CB LYS A 23 10.904 3.157 -1.775 1.00 42.03 C ATOM 362 CG LYS A 23 11.750 2.012 -1.237 1.00 33.31 C ATOM 363 CD LYS A 23 13.236 2.300 -1.386 1.00 3.12 C ATOM 364 CE LYS A 23 13.649 2.383 -2.848 1.00 4.30 C ATOM 365 NZ LYS A 23 15.039 2.891 -3.007 1.00 31.15 N ATOM 0 H LYS A 23 9.312 4.902 -2.405 1.00 14.33 H new ATOM 0 HA LYS A 23 9.042 2.119 -2.066 1.00 32.55 H new ATOM 0 HB2 LYS A 23 11.079 3.250 -2.847 1.00 42.03 H new ATOM 0 HB3 LYS A 23 11.239 4.087 -1.316 1.00 42.03 H new ATOM 0 HG2 LYS A 23 11.514 1.846 -0.186 1.00 33.31 H new ATOM 0 HG3 LYS A 23 11.501 1.093 -1.768 1.00 33.31 H new ATOM 0 HD2 LYS A 23 13.477 3.238 -0.886 1.00 3.12 H new ATOM 0 HD3 LYS A 23 13.810 1.518 -0.889 1.00 3.12 H new ATOM 0 HE2 LYS A 23 13.569 1.396 -3.304 1.00 4.30 H new ATOM 0 HE3 LYS A 23 12.960 3.037 -3.383 1.00 4.30 H new ATOM 0 HZ1 LYS A 23 15.280 2.932 -4.018 1.00 31.15 H new ATOM 0 HZ2 LYS A 23 15.110 3.843 -2.595 1.00 31.15 H new ATOM 0 HZ3 LYS A 23 15.700 2.253 -2.519 1.00 31.15 H new ATOM 379 N LYS A 24 9.123 3.930 0.672 1.00 23.24 N ATOM 380 CA LYS A 24 8.890 3.935 2.107 1.00 62.12 C ATOM 381 C LYS A 24 7.476 3.452 2.424 1.00 60.54 C ATOM 382 O LYS A 24 7.274 2.638 3.324 1.00 12.31 O ATOM 383 CB LYS A 24 9.105 5.353 2.646 1.00 40.52 C ATOM 384 CG LYS A 24 9.045 5.464 4.158 1.00 64.42 C ATOM 385 CD LYS A 24 9.273 6.899 4.610 1.00 62.15 C ATOM 386 CE LYS A 24 9.261 7.018 6.124 1.00 73.21 C ATOM 387 NZ LYS A 24 10.359 6.241 6.754 1.00 45.33 N ATOM 0 H LYS A 24 9.285 4.855 0.274 1.00 23.24 H new ATOM 0 HA LYS A 24 9.592 3.254 2.588 1.00 62.12 H new ATOM 0 HB2 LYS A 24 10.075 5.715 2.305 1.00 40.52 H new ATOM 0 HB3 LYS A 24 8.350 6.011 2.215 1.00 40.52 H new ATOM 0 HG2 LYS A 24 8.075 5.117 4.513 1.00 64.42 H new ATOM 0 HG3 LYS A 24 9.798 4.815 4.604 1.00 64.42 H new ATOM 0 HD2 LYS A 24 10.228 7.255 4.224 1.00 62.15 H new ATOM 0 HD3 LYS A 24 8.500 7.541 4.188 1.00 62.15 H new ATOM 0 HE2 LYS A 24 9.352 8.067 6.406 1.00 73.21 H new ATOM 0 HE3 LYS A 24 8.303 6.667 6.507 1.00 73.21 H new ATOM 0 HZ1 LYS A 24 10.464 6.531 7.747 1.00 45.33 H new ATOM 0 HZ2 LYS A 24 10.135 5.226 6.712 1.00 45.33 H new ATOM 0 HZ3 LYS A 24 11.248 6.421 6.245 1.00 45.33 H new ATOM 401 N VAL A 25 6.503 3.949 1.670 1.00 0.45 N ATOM 402 CA VAL A 25 5.106 3.590 1.886 1.00 2.22 C ATOM 403 C VAL A 25 4.814 2.164 1.418 1.00 52.52 C ATOM 404 O VAL A 25 4.118 1.419 2.106 1.00 62.14 O ATOM 405 CB VAL A 25 4.146 4.577 1.179 1.00 24.34 C ATOM 406 CG1 VAL A 25 2.696 4.129 1.320 1.00 53.53 C ATOM 407 CG2 VAL A 25 4.317 5.981 1.740 1.00 75.33 C ATOM 0 H VAL A 25 6.656 4.603 0.902 1.00 0.45 H new ATOM 0 HA VAL A 25 4.933 3.648 2.961 1.00 2.22 H new ATOM 0 HB VAL A 25 4.399 4.587 0.119 1.00 24.34 H new ATOM 0 HG11 VAL A 25 2.044 4.841 0.814 1.00 53.53 H new ATOM 0 HG12 VAL A 25 2.574 3.143 0.871 1.00 53.53 H new ATOM 0 HG13 VAL A 25 2.431 4.082 2.376 1.00 53.53 H new ATOM 0 HG21 VAL A 25 3.634 6.662 1.231 1.00 75.33 H new ATOM 0 HG22 VAL A 25 4.096 5.976 2.807 1.00 75.33 H new ATOM 0 HG23 VAL A 25 5.343 6.313 1.584 1.00 75.33 H new ATOM 417 N ARG A 26 5.354 1.778 0.265 1.00 13.01 N ATOM 418 CA ARG A 26 5.070 0.458 -0.295 1.00 0.22 C ATOM 419 C ARG A 26 5.460 -0.645 0.683 1.00 31.33 C ATOM 420 O ARG A 26 4.633 -1.478 1.049 1.00 53.11 O ATOM 421 CB ARG A 26 5.801 0.252 -1.625 1.00 1.20 C ATOM 422 CG ARG A 26 5.505 -1.100 -2.259 1.00 43.33 C ATOM 423 CD ARG A 26 6.247 -1.302 -3.569 1.00 63.32 C ATOM 424 NE ARG A 26 5.841 -0.340 -4.593 1.00 72.15 N ATOM 425 CZ ARG A 26 4.845 -0.545 -5.458 1.00 42.23 C ATOM 426 NH1 ARG A 26 4.094 -1.637 -5.373 1.00 61.33 N ATOM 427 NH2 ARG A 26 4.591 0.352 -6.402 1.00 72.34 N ATOM 0 H ARG A 26 5.984 2.352 -0.295 1.00 13.01 H new ATOM 0 HA ARG A 26 3.996 0.406 -0.476 1.00 0.22 H new ATOM 0 HB2 ARG A 26 5.515 1.043 -2.318 1.00 1.20 H new ATOM 0 HB3 ARG A 26 6.875 0.344 -1.462 1.00 1.20 H new ATOM 0 HG2 ARG A 26 5.780 -1.892 -1.563 1.00 43.33 H new ATOM 0 HG3 ARG A 26 4.433 -1.189 -2.435 1.00 43.33 H new ATOM 0 HD2 ARG A 26 7.319 -1.212 -3.394 1.00 63.32 H new ATOM 0 HD3 ARG A 26 6.068 -2.314 -3.933 1.00 63.32 H new ATOM 0 HE ARG A 26 6.350 0.542 -4.650 1.00 72.15 H new ATOM 0 HH11 ARG A 26 4.276 -2.326 -4.643 1.00 61.33 H new ATOM 0 HH12 ARG A 26 3.335 -1.787 -6.037 1.00 61.33 H new ATOM 0 HH21 ARG A 26 5.157 1.198 -6.467 1.00 72.34 H new ATOM 0 HH22 ARG A 26 3.830 0.195 -7.063 1.00 72.34 H new ATOM 441 N LYS A 27 6.707 -0.615 1.139 1.00 1.50 N ATOM 442 CA LYS A 27 7.208 -1.633 2.052 1.00 3.20 C ATOM 443 C LYS A 27 6.472 -1.577 3.385 1.00 32.33 C ATOM 444 O LYS A 27 6.304 -2.596 4.061 1.00 24.31 O ATOM 445 CB LYS A 27 8.719 -1.483 2.260 1.00 54.44 C ATOM 446 CG LYS A 27 9.292 -2.483 3.255 1.00 33.20 C ATOM 447 CD LYS A 27 10.797 -2.623 3.119 1.00 12.53 C ATOM 448 CE LYS A 27 11.170 -3.247 1.786 1.00 23.43 C ATOM 449 NZ LYS A 27 12.622 -3.544 1.698 1.00 14.44 N ATOM 0 H LYS A 27 7.388 0.103 0.891 1.00 1.50 H new ATOM 0 HA LYS A 27 7.022 -2.609 1.603 1.00 3.20 H new ATOM 0 HB2 LYS A 27 9.224 -1.604 1.302 1.00 54.44 H new ATOM 0 HB3 LYS A 27 8.932 -0.472 2.608 1.00 54.44 H new ATOM 0 HG2 LYS A 27 9.048 -2.166 4.269 1.00 33.20 H new ATOM 0 HG3 LYS A 27 8.822 -3.455 3.103 1.00 33.20 H new ATOM 0 HD2 LYS A 27 11.266 -1.643 3.209 1.00 12.53 H new ATOM 0 HD3 LYS A 27 11.183 -3.237 3.932 1.00 12.53 H new ATOM 0 HE2 LYS A 27 10.603 -4.167 1.645 1.00 23.43 H new ATOM 0 HE3 LYS A 27 10.888 -2.572 0.978 1.00 23.43 H new ATOM 0 HZ1 LYS A 27 12.834 -3.969 0.773 1.00 14.44 H new ATOM 0 HZ2 LYS A 27 13.164 -2.663 1.807 1.00 14.44 H new ATOM 0 HZ3 LYS A 27 12.887 -4.209 2.453 1.00 14.44 H new ATOM 463 N ASN A 28 6.020 -0.387 3.755 1.00 51.04 N ATOM 464 CA ASN A 28 5.328 -0.196 5.016 1.00 23.33 C ATOM 465 C ASN A 28 3.986 -0.904 4.943 1.00 53.21 C ATOM 466 O ASN A 28 3.573 -1.589 5.876 1.00 52.33 O ATOM 467 CB ASN A 28 5.140 1.302 5.297 1.00 14.44 C ATOM 468 CG ASN A 28 4.696 1.602 6.719 1.00 31.32 C ATOM 469 OD1 ASN A 28 3.973 0.829 7.345 1.00 13.12 O ATOM 470 ND2 ASN A 28 5.138 2.734 7.246 1.00 23.40 N ATOM 0 H ASN A 28 6.122 0.461 3.197 1.00 51.04 H new ATOM 0 HA ASN A 28 5.916 -0.616 5.832 1.00 23.33 H new ATOM 0 HB2 ASN A 28 6.078 1.821 5.101 1.00 14.44 H new ATOM 0 HB3 ASN A 28 4.402 1.704 4.602 1.00 14.44 H new ATOM 0 HD21 ASN A 28 4.880 2.987 8.200 1.00 23.40 H new ATOM 0 HD22 ASN A 28 5.736 3.352 6.698 1.00 23.40 H new ATOM 477 N THR A 29 3.333 -0.771 3.797 1.00 44.01 N ATOM 478 CA THR A 29 2.053 -1.412 3.570 1.00 3.12 C ATOM 479 C THR A 29 2.222 -2.912 3.339 1.00 45.02 C ATOM 480 O THR A 29 1.359 -3.702 3.722 1.00 54.15 O ATOM 481 CB THR A 29 1.345 -0.821 2.354 1.00 2.14 C ATOM 482 OG1 THR A 29 1.609 0.581 2.258 1.00 32.30 O ATOM 483 CG2 THR A 29 -0.149 -1.045 2.440 1.00 55.14 C ATOM 0 H THR A 29 3.674 -0.221 3.008 1.00 44.01 H new ATOM 0 HA THR A 29 1.454 -1.239 4.464 1.00 3.12 H new ATOM 0 HB THR A 29 1.728 -1.324 1.466 1.00 2.14 H new ATOM 0 HG1 THR A 29 2.497 0.721 1.868 1.00 32.30 H new ATOM 0 HG21 THR A 29 -0.632 -0.615 1.563 1.00 55.14 H new ATOM 0 HG22 THR A 29 -0.355 -2.115 2.480 1.00 55.14 H new ATOM 0 HG23 THR A 29 -0.537 -0.567 3.339 1.00 55.14 H new ATOM 491 N ASP A 30 3.324 -3.303 2.695 1.00 0.52 N ATOM 492 CA ASP A 30 3.633 -4.720 2.513 1.00 4.14 C ATOM 493 C ASP A 30 3.659 -5.413 3.866 1.00 51.32 C ATOM 494 O ASP A 30 3.106 -6.493 4.041 1.00 64.12 O ATOM 495 CB ASP A 30 4.981 -4.925 1.806 1.00 23.10 C ATOM 496 CG ASP A 30 4.920 -4.678 0.308 1.00 33.30 C ATOM 497 OD1 ASP A 30 4.064 -5.285 -0.368 1.00 34.43 O ATOM 498 OD2 ASP A 30 5.749 -3.898 -0.206 1.00 14.15 O ATOM 0 H ASP A 30 4.011 -2.664 2.295 1.00 0.52 H new ATOM 0 HA ASP A 30 2.856 -5.152 1.883 1.00 4.14 H new ATOM 0 HB2 ASP A 30 5.720 -4.256 2.247 1.00 23.10 H new ATOM 0 HB3 ASP A 30 5.326 -5.943 1.985 1.00 23.10 H new ATOM 503 N ASN A 31 4.294 -4.765 4.830 1.00 20.40 N ATOM 504 CA ASN A 31 4.332 -5.276 6.191 1.00 13.20 C ATOM 505 C ASN A 31 3.010 -5.013 6.907 1.00 72.11 C ATOM 506 O ASN A 31 2.651 -5.726 7.842 1.00 31.24 O ATOM 507 CB ASN A 31 5.495 -4.657 6.972 1.00 24.32 C ATOM 508 CG ASN A 31 6.839 -5.225 6.556 1.00 41.22 C ATOM 509 OD1 ASN A 31 7.300 -6.221 7.107 1.00 41.05 O ATOM 510 ND2 ASN A 31 7.472 -4.599 5.577 1.00 20.30 N ATOM 0 H ASN A 31 4.790 -3.884 4.695 1.00 20.40 H new ATOM 0 HA ASN A 31 4.486 -6.354 6.141 1.00 13.20 H new ATOM 0 HB2 ASN A 31 5.497 -3.578 6.820 1.00 24.32 H new ATOM 0 HB3 ASN A 31 5.345 -4.829 8.038 1.00 24.32 H new ATOM 0 HD21 ASN A 31 8.377 -4.941 5.254 1.00 20.30 H new ATOM 0 HD22 ASN A 31 7.055 -3.774 5.145 1.00 20.30 H new ATOM 517 N TYR A 32 2.279 -4.000 6.451 1.00 71.21 N ATOM 518 CA TYR A 32 1.000 -3.650 7.054 1.00 52.34 C ATOM 519 C TYR A 32 -0.043 -4.716 6.754 1.00 22.33 C ATOM 520 O TYR A 32 -0.758 -5.173 7.646 1.00 53.03 O ATOM 521 CB TYR A 32 0.516 -2.288 6.543 1.00 42.52 C ATOM 522 CG TYR A 32 -0.869 -1.927 7.029 1.00 21.42 C ATOM 523 CD1 TYR A 32 -1.101 -1.647 8.367 1.00 0.12 C ATOM 524 CD2 TYR A 32 -1.942 -1.871 6.149 1.00 62.21 C ATOM 525 CE1 TYR A 32 -2.364 -1.329 8.818 1.00 3.13 C ATOM 526 CE2 TYR A 32 -3.211 -1.549 6.594 1.00 11.00 C ATOM 527 CZ TYR A 32 -3.415 -1.279 7.931 1.00 24.52 C ATOM 528 OH TYR A 32 -4.674 -0.961 8.386 1.00 4.15 O ATOM 0 H TYR A 32 2.552 -3.408 5.666 1.00 71.21 H new ATOM 0 HA TYR A 32 1.141 -3.590 8.133 1.00 52.34 H new ATOM 0 HB2 TYR A 32 1.218 -1.517 6.862 1.00 42.52 H new ATOM 0 HB3 TYR A 32 0.522 -2.293 5.453 1.00 42.52 H new ATOM 0 HD1 TYR A 32 -0.279 -1.679 9.067 1.00 0.12 H new ATOM 0 HD2 TYR A 32 -1.783 -2.082 5.102 1.00 62.21 H new ATOM 0 HE1 TYR A 32 -2.528 -1.120 9.865 1.00 3.13 H new ATOM 0 HE2 TYR A 32 -4.037 -1.509 5.899 1.00 11.00 H new ATOM 0 HH TYR A 32 -4.609 -0.575 9.284 1.00 4.15 H new ATOM 538 N ALA A 33 -0.121 -5.117 5.495 1.00 13.44 N ATOM 539 CA ALA A 33 -1.069 -6.135 5.087 1.00 22.24 C ATOM 540 C ALA A 33 -0.713 -7.477 5.720 1.00 75.24 C ATOM 541 O ALA A 33 -1.593 -8.271 6.038 1.00 53.05 O ATOM 542 CB ALA A 33 -1.122 -6.231 3.572 1.00 4.05 C ATOM 0 H ALA A 33 0.461 -4.752 4.741 1.00 13.44 H new ATOM 0 HA ALA A 33 -2.062 -5.855 5.438 1.00 22.24 H new ATOM 0 HB1 ALA A 33 -1.838 -7.000 3.281 1.00 4.05 H new ATOM 0 HB2 ALA A 33 -1.431 -5.271 3.157 1.00 4.05 H new ATOM 0 HB3 ALA A 33 -0.135 -6.491 3.189 1.00 4.05 H new ATOM 548 N ARG A 34 0.579 -7.712 5.927 1.00 11.43 N ATOM 549 CA ARG A 34 1.040 -8.915 6.621 1.00 0.24 C ATOM 550 C ARG A 34 0.526 -8.943 8.050 1.00 12.44 C ATOM 551 O ARG A 34 0.244 -10.008 8.604 1.00 23.12 O ATOM 552 CB ARG A 34 2.565 -8.980 6.636 1.00 54.04 C ATOM 553 CG ARG A 34 3.166 -9.315 5.290 1.00 13.34 C ATOM 554 CD ARG A 34 4.686 -9.239 5.313 1.00 4.42 C ATOM 555 NE ARG A 34 5.268 -10.134 6.314 1.00 54.13 N ATOM 556 CZ ARG A 34 6.552 -10.119 6.677 1.00 22.44 C ATOM 557 NH1 ARG A 34 7.399 -9.259 6.125 1.00 54.11 N ATOM 558 NH2 ARG A 34 6.983 -10.960 7.605 1.00 2.34 N ATOM 0 H ARG A 34 1.327 -7.087 5.625 1.00 11.43 H new ATOM 0 HA ARG A 34 0.648 -9.777 6.081 1.00 0.24 H new ATOM 0 HB2 ARG A 34 2.959 -8.021 6.973 1.00 54.04 H new ATOM 0 HB3 ARG A 34 2.882 -9.728 7.363 1.00 54.04 H new ATOM 0 HG2 ARG A 34 2.857 -10.317 4.994 1.00 13.34 H new ATOM 0 HG3 ARG A 34 2.779 -8.627 4.538 1.00 13.34 H new ATOM 0 HD2 ARG A 34 5.076 -9.495 4.328 1.00 4.42 H new ATOM 0 HD3 ARG A 34 4.994 -8.214 5.521 1.00 4.42 H new ATOM 0 HE ARG A 34 4.653 -10.813 6.763 1.00 54.13 H new ATOM 0 HH11 ARG A 34 7.070 -8.602 5.417 1.00 54.11 H new ATOM 0 HH12 ARG A 34 8.379 -9.255 6.409 1.00 54.11 H new ATOM 0 HH21 ARG A 34 6.334 -11.616 8.040 1.00 2.34 H new ATOM 0 HH22 ARG A 34 7.964 -10.952 7.885 1.00 2.34 H new ATOM 572 N GLU A 35 0.399 -7.764 8.638 1.00 12.43 N ATOM 573 CA GLU A 35 -0.036 -7.644 10.015 1.00 12.34 C ATOM 574 C GLU A 35 -1.512 -8.016 10.127 1.00 1.12 C ATOM 575 O GLU A 35 -1.909 -8.769 11.017 1.00 52.25 O ATOM 576 CB GLU A 35 0.226 -6.216 10.521 1.00 23.10 C ATOM 577 CG GLU A 35 0.114 -6.034 12.032 1.00 21.24 C ATOM 578 CD GLU A 35 -1.294 -5.719 12.509 1.00 15.41 C ATOM 579 OE1 GLU A 35 -1.709 -4.544 12.413 1.00 11.35 O ATOM 580 OE2 GLU A 35 -1.976 -6.634 13.010 1.00 31.31 O ATOM 0 H GLU A 35 0.593 -6.874 8.178 1.00 12.43 H new ATOM 0 HA GLU A 35 0.532 -8.332 10.641 1.00 12.34 H new ATOM 0 HB2 GLU A 35 1.225 -5.914 10.207 1.00 23.10 H new ATOM 0 HB3 GLU A 35 -0.479 -5.540 10.036 1.00 23.10 H new ATOM 0 HG2 GLU A 35 0.460 -6.943 12.525 1.00 21.24 H new ATOM 0 HG3 GLU A 35 0.781 -5.230 12.342 1.00 21.24 H new ATOM 587 N ILE A 36 -2.314 -7.520 9.189 1.00 0.25 N ATOM 588 CA ILE A 36 -3.751 -7.776 9.196 1.00 33.42 C ATOM 589 C ILE A 36 -4.087 -9.121 8.545 1.00 11.10 C ATOM 590 O ILE A 36 -5.235 -9.560 8.572 1.00 53.12 O ATOM 591 CB ILE A 36 -4.535 -6.648 8.488 1.00 3.10 C ATOM 592 CG1 ILE A 36 -4.112 -6.526 7.022 1.00 4.04 C ATOM 593 CG2 ILE A 36 -4.327 -5.328 9.216 1.00 22.30 C ATOM 594 CD1 ILE A 36 -4.889 -5.481 6.245 1.00 0.23 C ATOM 0 H ILE A 36 -1.993 -6.939 8.415 1.00 0.25 H new ATOM 0 HA ILE A 36 -4.055 -7.808 10.242 1.00 33.42 H new ATOM 0 HB ILE A 36 -5.596 -6.898 8.512 1.00 3.10 H new ATOM 0 HG12 ILE A 36 -3.050 -6.282 6.979 1.00 4.04 H new ATOM 0 HG13 ILE A 36 -4.237 -7.494 6.536 1.00 4.04 H new ATOM 0 HG21 ILE A 36 -4.884 -4.541 8.708 1.00 22.30 H new ATOM 0 HG22 ILE A 36 -4.681 -5.419 10.243 1.00 22.30 H new ATOM 0 HG23 ILE A 36 -3.266 -5.078 9.219 1.00 22.30 H new ATOM 0 HD11 ILE A 36 -4.532 -5.454 5.215 1.00 0.23 H new ATOM 0 HD12 ILE A 36 -5.949 -5.734 6.255 1.00 0.23 H new ATOM 0 HD13 ILE A 36 -4.745 -4.504 6.705 1.00 0.23 H new ATOM 606 N GLY A 37 -3.082 -9.763 7.959 1.00 23.14 N ATOM 607 CA GLY A 37 -3.274 -11.091 7.388 1.00 11.11 C ATOM 608 C GLY A 37 -3.810 -11.057 5.969 1.00 60.33 C ATOM 609 O GLY A 37 -4.614 -11.907 5.581 1.00 5.35 O ATOM 0 H GLY A 37 -2.137 -9.391 7.867 1.00 23.14 H new ATOM 0 HA2 GLY A 37 -2.324 -11.625 7.398 1.00 11.11 H new ATOM 0 HA3 GLY A 37 -3.963 -11.654 8.017 1.00 11.11 H new ATOM 613 N GLU A 38 -3.352 -10.091 5.192 1.00 71.13 N ATOM 614 CA GLU A 38 -3.812 -9.913 3.829 1.00 15.22 C ATOM 615 C GLU A 38 -2.623 -9.984 2.867 1.00 51.52 C ATOM 616 O GLU A 38 -1.699 -9.186 2.965 1.00 53.04 O ATOM 617 CB GLU A 38 -4.515 -8.560 3.711 1.00 13.03 C ATOM 618 CG GLU A 38 -5.253 -8.362 2.404 1.00 60.45 C ATOM 619 CD GLU A 38 -6.426 -9.307 2.254 1.00 13.31 C ATOM 620 OE1 GLU A 38 -7.468 -9.073 2.899 1.00 75.53 O ATOM 621 OE2 GLU A 38 -6.309 -10.296 1.499 1.00 42.52 O ATOM 0 H GLU A 38 -2.653 -9.410 5.489 1.00 71.13 H new ATOM 0 HA GLU A 38 -4.514 -10.705 3.569 1.00 15.22 H new ATOM 0 HB2 GLU A 38 -5.221 -8.456 4.535 1.00 13.03 H new ATOM 0 HB3 GLU A 38 -3.776 -7.767 3.823 1.00 13.03 H new ATOM 0 HG2 GLU A 38 -5.609 -7.333 2.343 1.00 60.45 H new ATOM 0 HG3 GLU A 38 -4.562 -8.510 1.574 1.00 60.45 H new ATOM 628 N PRO A 39 -2.609 -10.966 1.954 1.00 24.40 N ATOM 629 CA PRO A 39 -1.529 -11.115 0.976 1.00 13.51 C ATOM 630 C PRO A 39 -1.706 -10.223 -0.258 1.00 42.23 C ATOM 631 O PRO A 39 -0.785 -10.069 -1.064 1.00 61.32 O ATOM 632 CB PRO A 39 -1.622 -12.590 0.591 1.00 13.24 C ATOM 633 CG PRO A 39 -3.063 -12.942 0.758 1.00 2.12 C ATOM 634 CD PRO A 39 -3.620 -12.029 1.825 1.00 52.04 C ATOM 0 HA PRO A 39 -0.564 -10.817 1.387 1.00 13.51 H new ATOM 0 HB2 PRO A 39 -1.292 -12.752 -0.435 1.00 13.24 H new ATOM 0 HB3 PRO A 39 -0.989 -13.205 1.230 1.00 13.24 H new ATOM 0 HG2 PRO A 39 -3.603 -12.813 -0.180 1.00 2.12 H new ATOM 0 HG3 PRO A 39 -3.174 -13.987 1.048 1.00 2.12 H new ATOM 0 HD2 PRO A 39 -4.590 -11.624 1.536 1.00 52.04 H new ATOM 0 HD3 PRO A 39 -3.764 -12.558 2.767 1.00 52.04 H new ATOM 642 N VAL A 40 -2.888 -9.639 -0.405 1.00 4.34 N ATOM 643 CA VAL A 40 -3.186 -8.794 -1.554 1.00 1.23 C ATOM 644 C VAL A 40 -3.480 -7.366 -1.108 1.00 40.43 C ATOM 645 O VAL A 40 -4.402 -7.127 -0.330 1.00 24.34 O ATOM 646 CB VAL A 40 -4.387 -9.335 -2.365 1.00 64.42 C ATOM 647 CG1 VAL A 40 -4.651 -8.466 -3.586 1.00 55.03 C ATOM 648 CG2 VAL A 40 -4.144 -10.777 -2.782 1.00 33.14 C ATOM 0 H VAL A 40 -3.657 -9.735 0.258 1.00 4.34 H new ATOM 0 HA VAL A 40 -2.305 -8.802 -2.196 1.00 1.23 H new ATOM 0 HB VAL A 40 -5.269 -9.303 -1.726 1.00 64.42 H new ATOM 0 HG11 VAL A 40 -5.500 -8.866 -4.141 1.00 55.03 H new ATOM 0 HG12 VAL A 40 -4.873 -7.448 -3.267 1.00 55.03 H new ATOM 0 HG13 VAL A 40 -3.769 -8.461 -4.226 1.00 55.03 H new ATOM 0 HG21 VAL A 40 -5.000 -11.140 -3.351 1.00 33.14 H new ATOM 0 HG22 VAL A 40 -3.248 -10.831 -3.400 1.00 33.14 H new ATOM 0 HG23 VAL A 40 -4.010 -11.395 -1.894 1.00 33.14 H new ATOM 658 N VAL A 41 -2.697 -6.424 -1.606 1.00 3.03 N ATOM 659 CA VAL A 41 -2.861 -5.028 -1.242 1.00 4.51 C ATOM 660 C VAL A 41 -3.779 -4.327 -2.236 1.00 44.34 C ATOM 661 O VAL A 41 -3.351 -3.901 -3.312 1.00 11.34 O ATOM 662 CB VAL A 41 -1.505 -4.290 -1.171 1.00 40.42 C ATOM 663 CG1 VAL A 41 -1.690 -2.854 -0.695 1.00 4.14 C ATOM 664 CG2 VAL A 41 -0.534 -5.036 -0.266 1.00 43.13 C ATOM 0 H VAL A 41 -1.939 -6.602 -2.265 1.00 3.03 H new ATOM 0 HA VAL A 41 -3.310 -5.000 -0.249 1.00 4.51 H new ATOM 0 HB VAL A 41 -1.083 -4.260 -2.176 1.00 40.42 H new ATOM 0 HG11 VAL A 41 -0.721 -2.357 -0.654 1.00 4.14 H new ATOM 0 HG12 VAL A 41 -2.342 -2.322 -1.388 1.00 4.14 H new ATOM 0 HG13 VAL A 41 -2.140 -2.855 0.298 1.00 4.14 H new ATOM 0 HG21 VAL A 41 0.414 -4.500 -0.230 1.00 43.13 H new ATOM 0 HG22 VAL A 41 -0.952 -5.103 0.739 1.00 43.13 H new ATOM 0 HG23 VAL A 41 -0.369 -6.039 -0.658 1.00 43.13 H new ATOM 674 N THR A 42 -5.050 -4.248 -1.880 1.00 34.25 N ATOM 675 CA THR A 42 -6.047 -3.593 -2.705 1.00 61.41 C ATOM 676 C THR A 42 -6.140 -2.108 -2.357 1.00 32.30 C ATOM 677 O THR A 42 -5.425 -1.625 -1.474 1.00 41.11 O ATOM 678 CB THR A 42 -7.426 -4.251 -2.503 1.00 61.13 C ATOM 679 OG1 THR A 42 -7.761 -4.257 -1.106 1.00 35.30 O ATOM 680 CG2 THR A 42 -7.434 -5.674 -3.043 1.00 62.12 C ATOM 0 H THR A 42 -5.418 -4.636 -1.012 1.00 34.25 H new ATOM 0 HA THR A 42 -5.746 -3.698 -3.747 1.00 61.41 H new ATOM 0 HB THR A 42 -8.168 -3.672 -3.053 1.00 61.13 H new ATOM 0 HG1 THR A 42 -8.639 -4.674 -0.982 1.00 35.30 H new ATOM 0 HG21 THR A 42 -8.418 -6.116 -2.888 1.00 62.12 H new ATOM 0 HG22 THR A 42 -7.206 -5.660 -4.109 1.00 62.12 H new ATOM 0 HG23 THR A 42 -6.684 -6.266 -2.519 1.00 62.12 H new ATOM 688 N ALA A 43 -7.024 -1.385 -3.042 1.00 53.45 N ATOM 689 CA ALA A 43 -7.269 0.017 -2.722 1.00 21.20 C ATOM 690 C ALA A 43 -7.798 0.141 -1.299 1.00 24.43 C ATOM 691 O ALA A 43 -7.467 1.082 -0.578 1.00 31.20 O ATOM 692 CB ALA A 43 -8.259 0.625 -3.704 1.00 5.54 C ATOM 0 H ALA A 43 -7.579 -1.746 -3.818 1.00 53.45 H new ATOM 0 HA ALA A 43 -6.328 0.561 -2.801 1.00 21.20 H new ATOM 0 HB1 ALA A 43 -8.429 1.671 -3.449 1.00 5.54 H new ATOM 0 HB2 ALA A 43 -7.856 0.559 -4.715 1.00 5.54 H new ATOM 0 HB3 ALA A 43 -9.202 0.081 -3.653 1.00 5.54 H new ATOM 698 N ASP A 44 -8.604 -0.838 -0.905 1.00 71.24 N ATOM 699 CA ASP A 44 -9.178 -0.882 0.435 1.00 60.21 C ATOM 700 C ASP A 44 -8.079 -0.987 1.489 1.00 21.34 C ATOM 701 O ASP A 44 -8.098 -0.283 2.500 1.00 55.04 O ATOM 702 CB ASP A 44 -10.129 -2.073 0.557 1.00 65.42 C ATOM 703 CG ASP A 44 -10.809 -2.134 1.907 1.00 0.43 C ATOM 704 OD1 ASP A 44 -11.869 -1.494 2.075 1.00 73.42 O ATOM 705 OD2 ASP A 44 -10.295 -2.823 2.808 1.00 52.44 O ATOM 0 H ASP A 44 -8.877 -1.619 -1.501 1.00 71.24 H new ATOM 0 HA ASP A 44 -9.733 0.041 0.603 1.00 60.21 H new ATOM 0 HB2 ASP A 44 -10.886 -2.011 -0.225 1.00 65.42 H new ATOM 0 HB3 ASP A 44 -9.574 -2.996 0.391 1.00 65.42 H new ATOM 710 N VAL A 45 -7.111 -1.862 1.237 1.00 60.24 N ATOM 711 CA VAL A 45 -5.984 -2.043 2.145 1.00 11.30 C ATOM 712 C VAL A 45 -5.129 -0.776 2.198 1.00 2.10 C ATOM 713 O VAL A 45 -4.682 -0.359 3.269 1.00 51.34 O ATOM 714 CB VAL A 45 -5.105 -3.245 1.721 1.00 3.51 C ATOM 715 CG1 VAL A 45 -3.920 -3.413 2.661 1.00 45.22 C ATOM 716 CG2 VAL A 45 -5.932 -4.523 1.678 1.00 75.21 C ATOM 0 H VAL A 45 -7.084 -2.458 0.410 1.00 60.24 H new ATOM 0 HA VAL A 45 -6.391 -2.246 3.136 1.00 11.30 H new ATOM 0 HB VAL A 45 -4.720 -3.044 0.721 1.00 3.51 H new ATOM 0 HG11 VAL A 45 -3.319 -4.264 2.341 1.00 45.22 H new ATOM 0 HG12 VAL A 45 -3.310 -2.510 2.642 1.00 45.22 H new ATOM 0 HG13 VAL A 45 -4.281 -3.585 3.675 1.00 45.22 H new ATOM 0 HG21 VAL A 45 -5.298 -5.357 1.378 1.00 75.21 H new ATOM 0 HG22 VAL A 45 -6.348 -4.721 2.666 1.00 75.21 H new ATOM 0 HG23 VAL A 45 -6.743 -4.407 0.959 1.00 75.21 H new ATOM 726 N PHE A 46 -4.928 -0.155 1.039 1.00 0.42 N ATOM 727 CA PHE A 46 -4.143 1.072 0.948 1.00 54.42 C ATOM 728 C PHE A 46 -4.846 2.214 1.683 1.00 62.23 C ATOM 729 O PHE A 46 -4.199 3.070 2.287 1.00 24.25 O ATOM 730 CB PHE A 46 -3.906 1.440 -0.523 1.00 43.22 C ATOM 731 CG PHE A 46 -2.879 2.519 -0.728 1.00 2.53 C ATOM 732 CD1 PHE A 46 -1.545 2.289 -0.430 1.00 75.22 C ATOM 733 CD2 PHE A 46 -3.242 3.757 -1.231 1.00 12.32 C ATOM 734 CE1 PHE A 46 -0.595 3.274 -0.628 1.00 71.41 C ATOM 735 CE2 PHE A 46 -2.299 4.744 -1.429 1.00 15.43 C ATOM 736 CZ PHE A 46 -0.974 4.502 -1.128 1.00 54.01 C ATOM 0 H PHE A 46 -5.299 -0.483 0.147 1.00 0.42 H new ATOM 0 HA PHE A 46 -3.177 0.905 1.424 1.00 54.42 H new ATOM 0 HB2 PHE A 46 -3.592 0.547 -1.064 1.00 43.22 H new ATOM 0 HB3 PHE A 46 -4.850 1.763 -0.962 1.00 43.22 H new ATOM 0 HD1 PHE A 46 -1.244 1.329 -0.038 1.00 75.22 H new ATOM 0 HD2 PHE A 46 -4.277 3.952 -1.471 1.00 12.32 H new ATOM 0 HE1 PHE A 46 0.441 3.082 -0.392 1.00 71.41 H new ATOM 0 HE2 PHE A 46 -2.597 5.706 -1.819 1.00 15.43 H new ATOM 0 HZ PHE A 46 -0.235 5.274 -1.284 1.00 54.01 H new ATOM 746 N ARG A 47 -6.175 2.218 1.630 1.00 40.43 N ATOM 747 CA ARG A 47 -6.978 3.180 2.381 1.00 1.01 C ATOM 748 C ARG A 47 -6.763 3.005 3.877 1.00 52.04 C ATOM 749 O ARG A 47 -6.535 3.976 4.598 1.00 12.50 O ATOM 750 CB ARG A 47 -8.462 3.016 2.054 1.00 22.50 C ATOM 751 CG ARG A 47 -8.932 3.899 0.916 1.00 41.42 C ATOM 752 CD ARG A 47 -9.815 5.031 1.421 1.00 55.41 C ATOM 753 NE ARG A 47 -9.157 5.849 2.444 1.00 53.54 N ATOM 754 CZ ARG A 47 -9.174 7.182 2.449 1.00 61.22 C ATOM 755 NH1 ARG A 47 -9.799 7.841 1.481 1.00 44.51 N ATOM 756 NH2 ARG A 47 -8.587 7.852 3.432 1.00 4.55 N ATOM 0 H ARG A 47 -6.722 1.562 1.072 1.00 40.43 H new ATOM 0 HA ARG A 47 -6.660 4.181 2.091 1.00 1.01 H new ATOM 0 HB2 ARG A 47 -8.657 1.974 1.799 1.00 22.50 H new ATOM 0 HB3 ARG A 47 -9.049 3.241 2.944 1.00 22.50 H new ATOM 0 HG2 ARG A 47 -8.069 4.313 0.394 1.00 41.42 H new ATOM 0 HG3 ARG A 47 -9.484 3.300 0.192 1.00 41.42 H new ATOM 0 HD2 ARG A 47 -10.100 5.666 0.582 1.00 55.41 H new ATOM 0 HD3 ARG A 47 -10.734 4.614 1.832 1.00 55.41 H new ATOM 0 HE ARG A 47 -8.658 5.371 3.194 1.00 53.54 H new ATOM 0 HH11 ARG A 47 -10.266 7.327 0.734 1.00 44.51 H new ATOM 0 HH12 ARG A 47 -9.812 8.861 1.485 1.00 44.51 H new ATOM 0 HH21 ARG A 47 -8.121 7.347 4.186 1.00 4.55 H new ATOM 0 HH22 ARG A 47 -8.601 8.872 3.434 1.00 4.55 H new ATOM 770 N LYS A 48 -6.838 1.762 4.335 1.00 53.34 N ATOM 771 CA LYS A 48 -6.635 1.453 5.745 1.00 23.21 C ATOM 772 C LYS A 48 -5.225 1.831 6.182 1.00 32.12 C ATOM 773 O LYS A 48 -5.020 2.284 7.308 1.00 44.32 O ATOM 774 CB LYS A 48 -6.902 -0.028 6.012 1.00 3.00 C ATOM 775 CG LYS A 48 -8.376 -0.391 5.941 1.00 0.44 C ATOM 776 CD LYS A 48 -8.596 -1.881 6.142 1.00 5.43 C ATOM 777 CE LYS A 48 -10.071 -2.214 6.308 1.00 2.20 C ATOM 778 NZ LYS A 48 -10.882 -1.806 5.132 1.00 35.14 N ATOM 0 H LYS A 48 -7.038 0.951 3.750 1.00 53.34 H new ATOM 0 HA LYS A 48 -7.342 2.041 6.330 1.00 23.21 H new ATOM 0 HB2 LYS A 48 -6.351 -0.627 5.287 1.00 3.00 H new ATOM 0 HB3 LYS A 48 -6.517 -0.288 6.998 1.00 3.00 H new ATOM 0 HG2 LYS A 48 -8.925 0.164 6.702 1.00 0.44 H new ATOM 0 HG3 LYS A 48 -8.779 -0.090 4.974 1.00 0.44 H new ATOM 0 HD2 LYS A 48 -8.193 -2.427 5.289 1.00 5.43 H new ATOM 0 HD3 LYS A 48 -8.046 -2.215 7.022 1.00 5.43 H new ATOM 0 HE2 LYS A 48 -10.182 -3.286 6.468 1.00 2.20 H new ATOM 0 HE3 LYS A 48 -10.454 -1.718 7.200 1.00 2.20 H new ATOM 0 HZ1 LYS A 48 -11.862 -2.130 5.257 1.00 35.14 H new ATOM 0 HZ2 LYS A 48 -10.868 -0.770 5.043 1.00 35.14 H new ATOM 0 HZ3 LYS A 48 -10.484 -2.232 4.271 1.00 35.14 H new ATOM 792 N ALA A 49 -4.266 1.661 5.280 1.00 4.10 N ATOM 793 CA ALA A 49 -2.883 2.032 5.550 1.00 4.12 C ATOM 794 C ALA A 49 -2.766 3.525 5.842 1.00 25.41 C ATOM 795 O ALA A 49 -2.127 3.923 6.815 1.00 44.33 O ATOM 796 CB ALA A 49 -1.989 1.651 4.380 1.00 64.12 C ATOM 0 H ALA A 49 -4.422 1.267 4.352 1.00 4.10 H new ATOM 0 HA ALA A 49 -2.554 1.484 6.433 1.00 4.12 H new ATOM 0 HB1 ALA A 49 -0.960 1.936 4.600 1.00 64.12 H new ATOM 0 HB2 ALA A 49 -2.041 0.574 4.218 1.00 64.12 H new ATOM 0 HB3 ALA A 49 -2.325 2.169 3.482 1.00 64.12 H new ATOM 802 N LYS A 50 -3.407 4.343 5.009 1.00 1.14 N ATOM 803 CA LYS A 50 -3.355 5.795 5.166 1.00 64.33 C ATOM 804 C LYS A 50 -3.913 6.234 6.517 1.00 42.11 C ATOM 805 O LYS A 50 -3.358 7.125 7.165 1.00 60.21 O ATOM 806 CB LYS A 50 -4.116 6.496 4.036 1.00 53.04 C ATOM 807 CG LYS A 50 -3.412 6.428 2.691 1.00 62.24 C ATOM 808 CD LYS A 50 -4.116 7.288 1.653 1.00 13.21 C ATOM 809 CE LYS A 50 -3.300 7.396 0.375 1.00 44.52 C ATOM 810 NZ LYS A 50 -3.937 8.288 -0.628 1.00 13.13 N ATOM 0 H LYS A 50 -3.968 4.025 4.219 1.00 1.14 H new ATOM 0 HA LYS A 50 -2.305 6.085 5.119 1.00 64.33 H new ATOM 0 HB2 LYS A 50 -5.104 6.046 3.942 1.00 53.04 H new ATOM 0 HB3 LYS A 50 -4.266 7.542 4.305 1.00 53.04 H new ATOM 0 HG2 LYS A 50 -2.380 6.760 2.802 1.00 62.24 H new ATOM 0 HG3 LYS A 50 -3.379 5.394 2.348 1.00 62.24 H new ATOM 0 HD2 LYS A 50 -5.093 6.861 1.427 1.00 13.21 H new ATOM 0 HD3 LYS A 50 -4.289 8.284 2.061 1.00 13.21 H new ATOM 0 HE2 LYS A 50 -2.305 7.773 0.613 1.00 44.52 H new ATOM 0 HE3 LYS A 50 -3.171 6.403 -0.056 1.00 44.52 H new ATOM 0 HZ1 LYS A 50 -3.344 8.330 -1.481 1.00 13.13 H new ATOM 0 HZ2 LYS A 50 -4.876 7.916 -0.877 1.00 13.13 H new ATOM 0 HZ3 LYS A 50 -4.037 9.243 -0.229 1.00 13.13 H new ATOM 824 N GLU A 51 -5.004 5.612 6.939 1.00 21.30 N ATOM 825 CA GLU A 51 -5.618 5.937 8.221 1.00 21.35 C ATOM 826 C GLU A 51 -4.799 5.388 9.385 1.00 71.33 C ATOM 827 O GLU A 51 -4.616 6.069 10.393 1.00 40.21 O ATOM 828 CB GLU A 51 -7.050 5.403 8.279 1.00 14.31 C ATOM 829 CG GLU A 51 -8.106 6.458 7.981 1.00 22.32 C ATOM 830 CD GLU A 51 -7.858 7.202 6.684 1.00 41.21 C ATOM 831 OE1 GLU A 51 -7.903 6.569 5.612 1.00 15.14 O ATOM 832 OE2 GLU A 51 -7.639 8.432 6.733 1.00 42.25 O ATOM 0 H GLU A 51 -5.483 4.880 6.414 1.00 21.30 H new ATOM 0 HA GLU A 51 -5.643 7.023 8.312 1.00 21.35 H new ATOM 0 HB2 GLU A 51 -7.153 4.586 7.565 1.00 14.31 H new ATOM 0 HB3 GLU A 51 -7.234 4.986 9.269 1.00 14.31 H new ATOM 0 HG2 GLU A 51 -9.085 5.981 7.937 1.00 22.32 H new ATOM 0 HG3 GLU A 51 -8.137 7.174 8.803 1.00 22.32 H new ATOM 839 N HIS A 52 -4.298 4.165 9.235 1.00 61.11 N ATOM 840 CA HIS A 52 -3.507 3.522 10.283 1.00 40.14 C ATOM 841 C HIS A 52 -2.216 4.294 10.535 1.00 55.22 C ATOM 842 O HIS A 52 -1.828 4.517 11.681 1.00 55.13 O ATOM 843 CB HIS A 52 -3.186 2.073 9.896 1.00 52.04 C ATOM 844 CG HIS A 52 -2.536 1.266 10.986 1.00 13.42 C ATOM 845 ND1 HIS A 52 -3.242 0.419 11.812 1.00 33.55 N ATOM 846 CD2 HIS A 52 -1.238 1.153 11.364 1.00 35.35 C ATOM 847 CE1 HIS A 52 -2.412 -0.177 12.646 1.00 73.32 C ATOM 848 NE2 HIS A 52 -1.189 0.248 12.395 1.00 61.35 N ATOM 0 H HIS A 52 -4.425 3.598 8.397 1.00 61.11 H new ATOM 0 HA HIS A 52 -4.095 3.521 11.201 1.00 40.14 H new ATOM 0 HB2 HIS A 52 -4.109 1.577 9.596 1.00 52.04 H new ATOM 0 HB3 HIS A 52 -2.530 2.080 9.026 1.00 52.04 H new ATOM 0 HD2 HIS A 52 -0.398 1.678 10.933 1.00 35.35 H new ATOM 0 HE1 HIS A 52 -2.688 -0.893 13.406 1.00 73.32 H new ATOM 0 HE2 HIS A 52 -0.345 -0.047 12.886 1.00 61.35 H new ATOM 857 N LEU A 53 -1.550 4.691 9.456 1.00 75.42 N ATOM 858 CA LEU A 53 -0.325 5.471 9.560 1.00 42.45 C ATOM 859 C LEU A 53 -0.646 6.884 10.028 1.00 20.41 C ATOM 860 O LEU A 53 0.033 7.439 10.893 1.00 60.13 O ATOM 861 CB LEU A 53 0.398 5.520 8.210 1.00 41.03 C ATOM 862 CG LEU A 53 0.836 4.162 7.649 1.00 33.51 C ATOM 863 CD1 LEU A 53 1.468 4.331 6.277 1.00 0.50 C ATOM 864 CD2 LEU A 53 1.808 3.481 8.597 1.00 15.00 C ATOM 0 H LEU A 53 -1.839 4.485 8.500 1.00 75.42 H new ATOM 0 HA LEU A 53 0.330 4.992 10.288 1.00 42.45 H new ATOM 0 HB2 LEU A 53 -0.257 6.000 7.483 1.00 41.03 H new ATOM 0 HB3 LEU A 53 1.279 6.153 8.312 1.00 41.03 H new ATOM 0 HG LEU A 53 -0.048 3.532 7.549 1.00 33.51 H new ATOM 0 HD11 LEU A 53 1.773 3.357 5.894 1.00 0.50 H new ATOM 0 HD12 LEU A 53 0.744 4.778 5.596 1.00 0.50 H new ATOM 0 HD13 LEU A 53 2.341 4.979 6.356 1.00 0.50 H new ATOM 0 HD21 LEU A 53 2.107 2.519 8.182 1.00 15.00 H new ATOM 0 HD22 LEU A 53 2.689 4.109 8.728 1.00 15.00 H new ATOM 0 HD23 LEU A 53 1.326 3.325 9.562 1.00 15.00 H new ATOM 876 N GLY A 54 -1.695 7.461 9.456 1.00 13.31 N ATOM 877 CA GLY A 54 -2.080 8.814 9.797 1.00 43.35 C ATOM 878 C GLY A 54 -1.381 9.827 8.920 1.00 63.21 C ATOM 879 O GLY A 54 -2.017 10.707 8.339 1.00 55.42 O ATOM 0 H GLY A 54 -2.288 7.012 8.758 1.00 13.31 H new ATOM 0 HA2 GLY A 54 -3.159 8.924 9.692 1.00 43.35 H new ATOM 0 HA3 GLY A 54 -1.840 9.009 10.842 1.00 43.35 H new ATOM 883 N GLY A 55 -0.069 9.686 8.818 1.00 40.43 N ATOM 884 CA GLY A 55 0.720 10.559 7.980 1.00 11.20 C ATOM 885 C GLY A 55 2.119 10.735 8.522 1.00 20.51 C ATOM 886 O GLY A 55 2.423 10.266 9.621 1.00 62.24 O ATOM 0 H GLY A 55 0.468 8.971 9.309 1.00 40.43 H new ATOM 0 HA2 GLY A 55 0.769 10.149 6.971 1.00 11.20 H new ATOM 0 HA3 GLY A 55 0.233 11.531 7.906 1.00 11.20 H new ATOM 890 N LEU A 56 2.973 11.387 7.752 1.00 21.12 N ATOM 891 CA LEU A 56 4.316 11.703 8.206 1.00 23.43 C ATOM 892 C LEU A 56 4.302 13.110 8.777 1.00 1.14 C ATOM 893 O LEU A 56 4.911 13.393 9.810 1.00 24.12 O ATOM 894 CB LEU A 56 5.311 11.576 7.041 1.00 72.24 C ATOM 895 CG LEU A 56 6.798 11.604 7.418 1.00 71.34 C ATOM 896 CD1 LEU A 56 7.615 10.896 6.351 1.00 60.54 C ATOM 897 CD2 LEU A 56 7.293 13.035 7.585 1.00 11.51 C ATOM 0 H LEU A 56 2.760 11.708 6.808 1.00 21.12 H new ATOM 0 HA LEU A 56 4.635 11.005 8.980 1.00 23.43 H new ATOM 0 HB2 LEU A 56 5.108 10.643 6.516 1.00 72.24 H new ATOM 0 HB3 LEU A 56 5.120 12.386 6.337 1.00 72.24 H new ATOM 0 HG LEU A 56 6.919 11.087 8.370 1.00 71.34 H new ATOM 0 HD11 LEU A 56 8.670 10.920 6.625 1.00 60.54 H new ATOM 0 HD12 LEU A 56 7.285 9.861 6.267 1.00 60.54 H new ATOM 0 HD13 LEU A 56 7.477 11.399 5.394 1.00 60.54 H new ATOM 0 HD21 LEU A 56 8.350 13.026 7.852 1.00 11.51 H new ATOM 0 HD22 LEU A 56 7.160 13.578 6.649 1.00 11.51 H new ATOM 0 HD23 LEU A 56 6.724 13.527 8.374 1.00 11.51 H new ATOM 909 N GLU A 57 3.577 13.982 8.095 1.00 5.00 N ATOM 910 CA GLU A 57 3.358 15.336 8.556 1.00 1.14 C ATOM 911 C GLU A 57 1.945 15.441 9.110 1.00 0.02 C ATOM 912 O GLU A 57 0.971 15.195 8.395 1.00 43.11 O ATOM 913 CB GLU A 57 3.581 16.326 7.413 1.00 42.04 C ATOM 914 CG GLU A 57 4.956 16.192 6.777 1.00 40.22 C ATOM 915 CD GLU A 57 5.139 17.098 5.583 1.00 21.34 C ATOM 916 OE1 GLU A 57 4.505 16.848 4.538 1.00 34.35 O ATOM 917 OE2 GLU A 57 5.935 18.053 5.674 1.00 4.02 O ATOM 0 H GLU A 57 3.125 13.767 7.206 1.00 5.00 H new ATOM 0 HA GLU A 57 4.068 15.582 9.346 1.00 1.14 H new ATOM 0 HB2 GLU A 57 2.817 16.172 6.651 1.00 42.04 H new ATOM 0 HB3 GLU A 57 3.457 17.342 7.789 1.00 42.04 H new ATOM 0 HG2 GLU A 57 5.719 16.420 7.521 1.00 40.22 H new ATOM 0 HG3 GLU A 57 5.110 15.158 6.470 1.00 40.22 H new ATOM 924 N HIS A 58 1.851 15.782 10.387 1.00 22.45 N ATOM 925 CA HIS A 58 0.587 15.761 11.112 1.00 11.11 C ATOM 926 C HIS A 58 -0.424 16.730 10.499 1.00 4.52 C ATOM 927 O HIS A 58 -0.320 17.946 10.671 1.00 3.54 O ATOM 928 CB HIS A 58 0.837 16.103 12.583 1.00 1.23 C ATOM 929 CG HIS A 58 -0.315 15.797 13.484 1.00 43.02 C ATOM 930 ND1 HIS A 58 -0.362 14.676 14.282 1.00 23.30 N ATOM 931 CD2 HIS A 58 -1.458 16.478 13.726 1.00 0.13 C ATOM 932 CE1 HIS A 58 -1.482 14.682 14.978 1.00 1.51 C ATOM 933 NE2 HIS A 58 -2.164 15.764 14.658 1.00 52.01 N ATOM 0 H HIS A 58 2.647 16.081 10.950 1.00 22.45 H new ATOM 0 HA HIS A 58 0.163 14.760 11.040 1.00 11.11 H new ATOM 0 HB2 HIS A 58 1.712 15.553 12.929 1.00 1.23 H new ATOM 0 HB3 HIS A 58 1.075 17.164 12.663 1.00 1.23 H new ATOM 0 HD2 HIS A 58 -1.758 17.410 13.270 1.00 0.13 H new ATOM 0 HE1 HIS A 58 -1.788 13.929 15.689 1.00 1.51 H new ATOM 0 HE2 HIS A 58 -3.071 16.027 15.043 1.00 52.01 H new ATOM 942 N HIS A 59 -1.405 16.184 9.795 1.00 63.25 N ATOM 943 CA HIS A 59 -2.414 16.996 9.126 1.00 35.44 C ATOM 944 C HIS A 59 -3.807 16.397 9.270 1.00 64.33 C ATOM 945 O HIS A 59 -4.113 15.356 8.692 1.00 22.24 O ATOM 946 CB HIS A 59 -2.084 17.166 7.638 1.00 33.10 C ATOM 947 CG HIS A 59 -0.989 18.148 7.368 1.00 60.43 C ATOM 948 ND1 HIS A 59 0.125 17.854 6.613 1.00 74.23 N ATOM 949 CD2 HIS A 59 -0.851 19.439 7.747 1.00 3.10 C ATOM 950 CE1 HIS A 59 0.900 18.918 6.547 1.00 32.30 C ATOM 951 NE2 HIS A 59 0.330 19.895 7.227 1.00 42.51 N ATOM 0 H HIS A 59 -1.525 15.179 9.671 1.00 63.25 H new ATOM 0 HA HIS A 59 -2.406 17.972 9.611 1.00 35.44 H new ATOM 0 HB2 HIS A 59 -1.800 16.198 7.226 1.00 33.10 H new ATOM 0 HB3 HIS A 59 -2.983 17.485 7.111 1.00 33.10 H new ATOM 0 HD2 HIS A 59 -1.545 20.006 8.349 1.00 3.10 H new ATOM 0 HE1 HIS A 59 1.843 18.980 6.024 1.00 32.30 H new ATOM 0 HE2 HIS A 59 0.707 20.835 7.345 1.00 42.51 H new ATOM 960 N HIS A 60 -4.639 17.063 10.058 1.00 22.20 N ATOM 961 CA HIS A 60 -6.053 16.719 10.184 1.00 55.53 C ATOM 962 C HIS A 60 -6.861 18.005 10.248 1.00 44.31 C ATOM 963 O HIS A 60 -6.423 18.982 10.858 1.00 53.45 O ATOM 964 CB HIS A 60 -6.319 15.855 11.424 1.00 73.45 C ATOM 965 CG HIS A 60 -6.256 14.382 11.161 1.00 14.55 C ATOM 966 ND1 HIS A 60 -7.373 13.575 11.155 1.00 43.31 N ATOM 967 CD2 HIS A 60 -5.206 13.563 10.914 1.00 1.21 C ATOM 968 CE1 HIS A 60 -7.016 12.331 10.914 1.00 54.53 C ATOM 969 NE2 HIS A 60 -5.707 12.293 10.763 1.00 65.44 N ATOM 0 H HIS A 60 -4.355 17.858 10.630 1.00 22.20 H new ATOM 0 HA HIS A 60 -6.352 16.130 9.317 1.00 55.53 H new ATOM 0 HB2 HIS A 60 -5.591 16.108 12.194 1.00 73.45 H new ATOM 0 HB3 HIS A 60 -7.303 16.101 11.822 1.00 73.45 H new ATOM 0 HD2 HIS A 60 -4.168 13.854 10.848 1.00 1.21 H new ATOM 0 HE1 HIS A 60 -7.683 11.484 10.851 1.00 54.53 H new ATOM 0 HE2 HIS A 60 -5.156 11.457 10.566 1.00 65.44 H new ATOM 978 N HIS A 61 -8.019 18.017 9.608 1.00 65.24 N ATOM 979 CA HIS A 61 -8.790 19.246 9.466 1.00 64.41 C ATOM 980 C HIS A 61 -10.067 19.211 10.288 1.00 74.34 C ATOM 981 O HIS A 61 -10.338 20.123 11.070 1.00 40.44 O ATOM 982 CB HIS A 61 -9.126 19.498 7.993 1.00 15.10 C ATOM 983 CG HIS A 61 -7.915 19.676 7.135 1.00 34.24 C ATOM 984 ND1 HIS A 61 -7.583 18.822 6.107 1.00 42.24 N ATOM 985 CD2 HIS A 61 -6.943 20.614 7.169 1.00 21.42 C ATOM 986 CE1 HIS A 61 -6.459 19.226 5.548 1.00 25.22 C ATOM 987 NE2 HIS A 61 -6.050 20.314 6.174 1.00 34.11 N ATOM 0 H HIS A 61 -8.446 17.195 9.180 1.00 65.24 H new ATOM 0 HA HIS A 61 -8.172 20.062 9.842 1.00 64.41 H new ATOM 0 HB2 HIS A 61 -9.713 18.662 7.613 1.00 15.10 H new ATOM 0 HB3 HIS A 61 -9.751 20.387 7.917 1.00 15.10 H new ATOM 0 HD2 HIS A 61 -6.881 21.447 7.854 1.00 21.42 H new ATOM 0 HE1 HIS A 61 -5.958 18.748 4.719 1.00 25.22 H new ATOM 0 HE2 HIS A 61 -5.207 20.844 5.953 1.00 34.11 H new ATOM 996 N HIS A 62 -10.846 18.157 10.115 1.00 4.33 N ATOM 997 CA HIS A 62 -12.126 18.035 10.797 1.00 12.03 C ATOM 998 C HIS A 62 -12.534 16.566 10.840 1.00 1.11 C ATOM 999 O HIS A 62 -12.031 15.806 11.665 1.00 2.12 O ATOM 1000 CB HIS A 62 -13.189 18.880 10.075 1.00 42.04 C ATOM 1001 CG HIS A 62 -14.402 19.200 10.903 1.00 61.34 C ATOM 1002 ND1 HIS A 62 -14.635 20.446 11.435 1.00 3.33 N ATOM 1003 CD2 HIS A 62 -15.455 18.436 11.273 1.00 23.32 C ATOM 1004 CE1 HIS A 62 -15.775 20.436 12.099 1.00 35.22 C ATOM 1005 NE2 HIS A 62 -16.294 19.225 12.015 1.00 60.34 N ATOM 0 H HIS A 62 -10.615 17.371 9.507 1.00 4.33 H new ATOM 0 HA HIS A 62 -12.037 18.405 11.818 1.00 12.03 H new ATOM 0 HB2 HIS A 62 -12.732 19.814 9.748 1.00 42.04 H new ATOM 0 HB3 HIS A 62 -13.507 18.350 9.177 1.00 42.04 H new ATOM 0 HD2 HIS A 62 -15.607 17.395 11.028 1.00 23.32 H new ATOM 0 HE1 HIS A 62 -16.209 21.275 12.622 1.00 35.22 H new ATOM 0 HE2 HIS A 62 -17.175 18.926 12.434 1.00 60.34 H new ATOM 1014 N HIS A 63 -13.424 16.187 9.929 1.00 11.11 N ATOM 1015 CA HIS A 63 -13.843 14.800 9.722 1.00 1.14 C ATOM 1016 C HIS A 63 -14.984 14.780 8.713 1.00 4.20 C ATOM 1017 O HIS A 63 -16.155 14.694 9.122 1.00 33.31 O ATOM 1018 CB HIS A 63 -14.237 14.059 11.029 1.00 51.31 C ATOM 1019 CG HIS A 63 -15.137 14.803 11.980 1.00 44.51 C ATOM 1020 ND1 HIS A 63 -14.683 15.359 13.157 1.00 4.31 N ATOM 1021 CD2 HIS A 63 -16.468 15.045 11.948 1.00 23.21 C ATOM 1022 CE1 HIS A 63 -15.693 15.907 13.801 1.00 41.02 C ATOM 1023 NE2 HIS A 63 -16.788 15.733 13.092 1.00 61.51 N ATOM 1024 OXT HIS A 63 -14.696 14.910 7.510 1.00 33.31 O ATOM 0 H HIS A 63 -13.885 16.845 9.301 1.00 11.11 H new ATOM 0 HA HIS A 63 -12.983 14.251 9.337 1.00 1.14 H new ATOM 0 HB2 HIS A 63 -14.727 13.124 10.756 1.00 51.31 H new ATOM 0 HB3 HIS A 63 -13.322 13.796 11.561 1.00 51.31 H new ATOM 0 HD2 HIS A 63 -17.153 14.751 11.166 1.00 23.21 H new ATOM 0 HE1 HIS A 63 -15.633 16.415 14.752 1.00 41.02 H new ATOM 0 HE2 HIS A 63 -17.720 16.056 13.350 1.00 61.51 H new TER 1033 HIS A 63