USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 488 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 5 THR OG1 : rot -145:sc= 0.4 USER MOD Single : A 9 THR OG1 : rot 83:sc= 0.581 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 177:sc= 0.969 USER MOD Single : A 16 ASN : amide:sc=-0.00989 K(o=-0.0099,f=-0.99) USER MOD Single : A 20 LYS NZ :NH3+ -150:sc= 0.27 (180deg=0.0366) USER MOD Single : A 24 MET CE :methyl -159:sc= -1.34 (180deg=-2.04!) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 28 ASN : amide:sc= 0.804 K(o=0.8,f=0) USER MOD Single : A 34 MET CE :methyl -133:sc= -0.212 (180deg=-1.16) USER MOD Single : A 38 MET CE :methyl -167:sc= 0 (180deg=-0.168) USER MOD Single : A 43 LYS NZ :NH3+ -173:sc= 0.312 (180deg=0.257) USER MOD Single : A 45 THR OG1 : rot 70:sc= 1.14 USER MOD Single : A 48 LYS NZ :NH3+ 139:sc= -0.219 (180deg=-3.62!) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.356 USER MOD Single : A 55 ASN :FLIP amide:sc= 0 F(o=-0.6,f=0) USER MOD Single : A 57 TYR OH : rot 180:sc= -0.0764 USER MOD ----------------------------------------------------------------- ATOM 63 N LEU A 4 -10.815 -0.427 3.880 1.00 42.04 N ATOM 64 CA LEU A 4 -9.696 0.493 3.875 1.00 4.40 C ATOM 65 C LEU A 4 -10.151 1.918 3.666 1.00 44.43 C ATOM 66 O LEU A 4 -11.249 2.170 3.159 1.00 35.51 O ATOM 67 CB LEU A 4 -8.699 0.088 2.797 1.00 22.01 C ATOM 68 CG LEU A 4 -7.977 -1.216 3.087 1.00 1.21 C ATOM 69 CD1 LEU A 4 -7.218 -1.700 1.869 1.00 72.30 C ATOM 70 CD2 LEU A 4 -7.038 -1.022 4.261 1.00 55.12 C ATOM 0 HA LEU A 4 -9.211 0.444 4.850 1.00 4.40 H new ATOM 0 HB2 LEU A 4 -9.224 -0.002 1.846 1.00 22.01 H new ATOM 0 HB3 LEU A 4 -7.962 0.882 2.681 1.00 22.01 H new ATOM 0 HG LEU A 4 -8.714 -1.978 3.339 1.00 1.21 H new ATOM 0 HD11 LEU A 4 -6.710 -2.635 2.105 1.00 72.30 H new ATOM 0 HD12 LEU A 4 -7.915 -1.863 1.047 1.00 72.30 H new ATOM 0 HD13 LEU A 4 -6.482 -0.951 1.578 1.00 72.30 H new ATOM 0 HD21 LEU A 4 -6.519 -1.957 4.470 1.00 55.12 H new ATOM 0 HD22 LEU A 4 -6.309 -0.249 4.020 1.00 55.12 H new ATOM 0 HD23 LEU A 4 -7.610 -0.720 5.138 1.00 55.12 H new ATOM 82 N THR A 5 -9.298 2.849 4.059 1.00 11.15 N ATOM 83 CA THR A 5 -9.582 4.254 3.901 1.00 53.33 C ATOM 84 C THR A 5 -9.049 4.721 2.543 1.00 55.52 C ATOM 85 O THR A 5 -8.281 4.006 1.884 1.00 35.40 O ATOM 86 CB THR A 5 -8.995 5.084 5.084 1.00 4.52 C ATOM 87 OG1 THR A 5 -9.445 6.441 5.032 1.00 42.13 O ATOM 88 CG2 THR A 5 -7.475 5.060 5.108 1.00 25.34 C ATOM 0 H THR A 5 -8.397 2.648 4.493 1.00 11.15 H new ATOM 0 HA THR A 5 -10.660 4.415 3.923 1.00 53.33 H new ATOM 0 HB THR A 5 -9.357 4.614 5.998 1.00 4.52 H new ATOM 0 HG1 THR A 5 -8.734 7.034 5.352 1.00 42.13 H new ATOM 0 HG21 THR A 5 -7.115 5.652 5.949 1.00 25.34 H new ATOM 0 HG22 THR A 5 -7.129 4.032 5.213 1.00 25.34 H new ATOM 0 HG23 THR A 5 -7.090 5.479 4.178 1.00 25.34 H new ATOM 96 N ILE A 6 -9.465 5.913 2.127 1.00 13.23 N ATOM 97 CA ILE A 6 -9.139 6.439 0.804 1.00 4.33 C ATOM 98 C ILE A 6 -7.646 6.776 0.707 1.00 14.55 C ATOM 99 O ILE A 6 -7.077 6.692 -0.361 1.00 24.33 O ATOM 100 CB ILE A 6 -9.984 7.702 0.446 1.00 54.23 C ATOM 101 CG1 ILE A 6 -11.448 7.590 0.941 1.00 50.42 C ATOM 102 CG2 ILE A 6 -9.968 7.952 -1.061 1.00 64.23 C ATOM 103 CD1 ILE A 6 -12.227 6.397 0.416 1.00 1.32 C ATOM 0 H ILE A 6 -10.035 6.540 2.694 1.00 13.23 H new ATOM 0 HA ILE A 6 -9.384 5.656 0.086 1.00 4.33 H new ATOM 0 HB ILE A 6 -9.522 8.545 0.960 1.00 54.23 H new ATOM 0 HG12 ILE A 6 -11.442 7.547 2.030 1.00 50.42 H new ATOM 0 HG13 ILE A 6 -11.978 8.500 0.660 1.00 50.42 H new ATOM 0 HG21 ILE A 6 -10.563 8.836 -1.289 1.00 64.23 H new ATOM 0 HG22 ILE A 6 -8.942 8.109 -1.393 1.00 64.23 H new ATOM 0 HG23 ILE A 6 -10.388 7.089 -1.577 1.00 64.23 H new ATOM 0 HD11 ILE A 6 -13.238 6.414 0.824 1.00 1.32 H new ATOM 0 HD12 ILE A 6 -12.274 6.443 -0.672 1.00 1.32 H new ATOM 0 HD13 ILE A 6 -11.729 5.476 0.719 1.00 1.32 H new ATOM 115 N GLU A 7 -7.026 7.097 1.848 1.00 63.44 N ATOM 116 CA GLU A 7 -5.607 7.470 1.925 1.00 24.44 C ATOM 117 C GLU A 7 -4.678 6.304 1.576 1.00 41.24 C ATOM 118 O GLU A 7 -3.729 6.481 0.808 1.00 45.23 O ATOM 119 CB GLU A 7 -5.236 7.980 3.326 1.00 52.14 C ATOM 120 CG GLU A 7 -5.967 9.239 3.781 1.00 71.21 C ATOM 121 CD GLU A 7 -7.346 8.964 4.354 1.00 41.24 C ATOM 122 OE1 GLU A 7 -7.428 8.570 5.532 1.00 35.10 O ATOM 123 OE2 GLU A 7 -8.343 9.113 3.625 1.00 63.22 O ATOM 0 H GLU A 7 -7.498 7.106 2.752 1.00 63.44 H new ATOM 0 HA GLU A 7 -5.470 8.264 1.191 1.00 24.44 H new ATOM 0 HB2 GLU A 7 -5.433 7.186 4.047 1.00 52.14 H new ATOM 0 HB3 GLU A 7 -4.164 8.174 3.351 1.00 52.14 H new ATOM 0 HG2 GLU A 7 -5.364 9.748 4.533 1.00 71.21 H new ATOM 0 HG3 GLU A 7 -6.063 9.920 2.935 1.00 71.21 H new ATOM 130 N GLU A 8 -4.967 5.117 2.140 1.00 54.43 N ATOM 131 CA GLU A 8 -4.165 3.904 1.887 1.00 20.34 C ATOM 132 C GLU A 8 -4.261 3.502 0.424 1.00 51.21 C ATOM 133 O GLU A 8 -3.259 3.205 -0.219 1.00 42.43 O ATOM 134 CB GLU A 8 -4.650 2.719 2.740 1.00 32.51 C ATOM 135 CG GLU A 8 -4.699 2.976 4.234 1.00 22.32 C ATOM 136 CD GLU A 8 -3.390 3.451 4.816 1.00 24.00 C ATOM 137 OE1 GLU A 8 -2.414 2.684 4.791 1.00 2.05 O ATOM 138 OE2 GLU A 8 -3.355 4.579 5.331 1.00 65.52 O ATOM 0 H GLU A 8 -5.751 4.971 2.775 1.00 54.43 H new ATOM 0 HA GLU A 8 -3.135 4.142 2.151 1.00 20.34 H new ATOM 0 HB2 GLU A 8 -5.647 2.434 2.404 1.00 32.51 H new ATOM 0 HB3 GLU A 8 -3.996 1.867 2.555 1.00 32.51 H new ATOM 0 HG2 GLU A 8 -5.468 3.720 4.440 1.00 22.32 H new ATOM 0 HG3 GLU A 8 -4.999 2.059 4.741 1.00 22.32 H new ATOM 145 N THR A 9 -5.486 3.555 -0.089 1.00 2.41 N ATOM 146 CA THR A 9 -5.800 3.144 -1.446 1.00 53.54 C ATOM 147 C THR A 9 -5.288 4.169 -2.474 1.00 14.22 C ATOM 148 O THR A 9 -5.032 3.822 -3.616 1.00 32.12 O ATOM 149 CB THR A 9 -7.319 2.910 -1.602 1.00 2.42 C ATOM 150 OG1 THR A 9 -7.826 2.255 -0.427 1.00 3.20 O ATOM 151 CG2 THR A 9 -7.625 2.028 -2.806 1.00 61.21 C ATOM 0 H THR A 9 -6.295 3.889 0.435 1.00 2.41 H new ATOM 0 HA THR A 9 -5.287 2.202 -1.642 1.00 53.54 H new ATOM 0 HB THR A 9 -7.792 3.882 -1.743 1.00 2.42 H new ATOM 0 HG1 THR A 9 -8.005 2.922 0.268 1.00 3.20 H new ATOM 0 HG21 THR A 9 -8.702 1.883 -2.887 1.00 61.21 H new ATOM 0 HG22 THR A 9 -7.254 2.508 -3.712 1.00 61.21 H new ATOM 0 HG23 THR A 9 -7.137 1.061 -2.682 1.00 61.21 H new ATOM 159 N ASN A 10 -5.163 5.440 -2.059 1.00 33.12 N ATOM 160 CA ASN A 10 -4.663 6.520 -2.924 1.00 20.22 C ATOM 161 C ASN A 10 -3.175 6.351 -3.225 1.00 54.21 C ATOM 162 O ASN A 10 -2.739 6.633 -4.335 1.00 63.24 O ATOM 163 CB ASN A 10 -4.919 7.894 -2.282 1.00 73.14 C ATOM 164 CG ASN A 10 -4.554 9.066 -3.179 1.00 32.25 C ATOM 165 OD1 ASN A 10 -3.433 9.575 -3.135 1.00 13.10 O ATOM 166 ND2 ASN A 10 -5.495 9.510 -3.998 1.00 10.01 N ATOM 0 H ASN A 10 -5.405 5.747 -1.117 1.00 33.12 H new ATOM 0 HA ASN A 10 -5.208 6.463 -3.866 1.00 20.22 H new ATOM 0 HB2 ASN A 10 -5.973 7.969 -2.013 1.00 73.14 H new ATOM 0 HB3 ASN A 10 -4.348 7.965 -1.356 1.00 73.14 H new ATOM 0 HD21 ASN A 10 -5.302 10.297 -4.618 1.00 10.01 H new ATOM 0 HD22 ASN A 10 -6.413 9.065 -4.009 1.00 10.01 H new ATOM 173 N LEU A 11 -2.413 5.874 -2.243 1.00 3.12 N ATOM 174 CA LEU A 11 -0.989 5.599 -2.430 1.00 33.45 C ATOM 175 C LEU A 11 -0.792 4.332 -3.266 1.00 1.30 C ATOM 176 O LEU A 11 0.166 4.224 -4.036 1.00 1.12 O ATOM 177 CB LEU A 11 -0.287 5.456 -1.089 1.00 43.43 C ATOM 178 CG LEU A 11 1.233 5.316 -1.162 1.00 72.53 C ATOM 179 CD1 LEU A 11 1.893 6.579 -1.688 1.00 41.31 C ATOM 180 CD2 LEU A 11 1.775 4.990 0.191 1.00 34.23 C ATOM 0 H LEU A 11 -2.759 5.669 -1.306 1.00 3.12 H new ATOM 0 HA LEU A 11 -0.549 6.442 -2.963 1.00 33.45 H new ATOM 0 HB2 LEU A 11 -0.527 6.325 -0.477 1.00 43.43 H new ATOM 0 HB3 LEU A 11 -0.692 4.584 -0.576 1.00 43.43 H new ATOM 0 HG LEU A 11 1.459 4.508 -1.858 1.00 72.53 H new ATOM 0 HD11 LEU A 11 2.973 6.437 -1.724 1.00 41.31 H new ATOM 0 HD12 LEU A 11 1.522 6.793 -2.690 1.00 41.31 H new ATOM 0 HD13 LEU A 11 1.659 7.414 -1.028 1.00 41.31 H new ATOM 0 HD21 LEU A 11 2.859 4.891 0.135 1.00 34.23 H new ATOM 0 HD22 LEU A 11 1.519 5.789 0.887 1.00 34.23 H new ATOM 0 HD23 LEU A 11 1.343 4.052 0.540 1.00 34.23 H new ATOM 192 N LEU A 12 -1.716 3.380 -3.100 1.00 23.31 N ATOM 193 CA LEU A 12 -1.789 2.202 -3.958 1.00 74.53 C ATOM 194 C LEU A 12 -2.102 2.605 -5.402 1.00 71.32 C ATOM 195 O LEU A 12 -1.608 1.999 -6.321 1.00 70.43 O ATOM 196 CB LEU A 12 -2.870 1.234 -3.457 1.00 24.25 C ATOM 197 CG LEU A 12 -2.673 0.667 -2.050 1.00 61.32 C ATOM 198 CD1 LEU A 12 -3.935 -0.046 -1.589 1.00 63.42 C ATOM 199 CD2 LEU A 12 -1.491 -0.286 -2.014 1.00 72.12 C ATOM 0 H LEU A 12 -2.428 3.407 -2.371 1.00 23.31 H new ATOM 0 HA LEU A 12 -0.819 1.705 -3.926 1.00 74.53 H new ATOM 0 HB2 LEU A 12 -3.830 1.749 -3.487 1.00 24.25 H new ATOM 0 HB3 LEU A 12 -2.933 0.400 -4.156 1.00 24.25 H new ATOM 0 HG LEU A 12 -2.467 1.496 -1.373 1.00 61.32 H new ATOM 0 HD11 LEU A 12 -3.782 -0.445 -0.586 1.00 63.42 H new ATOM 0 HD12 LEU A 12 -4.767 0.658 -1.576 1.00 63.42 H new ATOM 0 HD13 LEU A 12 -4.162 -0.863 -2.274 1.00 63.42 H new ATOM 0 HD21 LEU A 12 -1.370 -0.677 -1.004 1.00 72.12 H new ATOM 0 HD22 LEU A 12 -1.668 -1.111 -2.704 1.00 72.12 H new ATOM 0 HD23 LEU A 12 -0.586 0.245 -2.308 1.00 72.12 H new ATOM 211 N SER A 13 -2.923 3.646 -5.572 1.00 11.00 N ATOM 212 CA SER A 13 -3.294 4.178 -6.886 1.00 74.23 C ATOM 213 C SER A 13 -2.115 4.899 -7.571 1.00 13.14 C ATOM 214 O SER A 13 -2.078 5.007 -8.799 1.00 72.12 O ATOM 215 CB SER A 13 -4.495 5.123 -6.737 1.00 71.44 C ATOM 216 OG SER A 13 -5.013 5.512 -7.994 1.00 74.21 O ATOM 0 H SER A 13 -3.352 4.147 -4.794 1.00 11.00 H new ATOM 0 HA SER A 13 -3.568 3.340 -7.526 1.00 74.23 H new ATOM 0 HB2 SER A 13 -5.276 4.630 -6.158 1.00 71.44 H new ATOM 0 HB3 SER A 13 -4.194 6.009 -6.177 1.00 71.44 H new ATOM 0 HG SER A 13 -5.777 6.112 -7.862 1.00 74.21 H new ATOM 222 N ILE A 14 -1.159 5.388 -6.767 1.00 31.25 N ATOM 223 CA ILE A 14 0.068 6.020 -7.274 1.00 20.14 C ATOM 224 C ILE A 14 0.981 4.965 -7.927 1.00 42.11 C ATOM 225 O ILE A 14 1.636 5.230 -8.939 1.00 43.31 O ATOM 226 CB ILE A 14 0.810 6.778 -6.120 1.00 13.02 C ATOM 227 CG1 ILE A 14 -0.096 7.895 -5.580 1.00 42.31 C ATOM 228 CG2 ILE A 14 2.157 7.360 -6.566 1.00 32.11 C ATOM 229 CD1 ILE A 14 0.421 8.600 -4.345 1.00 0.22 C ATOM 0 H ILE A 14 -1.215 5.357 -5.749 1.00 31.25 H new ATOM 0 HA ILE A 14 -0.201 6.752 -8.036 1.00 20.14 H new ATOM 0 HB ILE A 14 1.025 6.054 -5.334 1.00 13.02 H new ATOM 0 HG12 ILE A 14 -0.243 8.635 -6.367 1.00 42.31 H new ATOM 0 HG13 ILE A 14 -1.074 7.471 -5.355 1.00 42.31 H new ATOM 0 HG21 ILE A 14 2.627 7.874 -5.727 1.00 32.11 H new ATOM 0 HG22 ILE A 14 2.806 6.554 -6.908 1.00 32.11 H new ATOM 0 HG23 ILE A 14 1.996 8.066 -7.380 1.00 32.11 H new ATOM 0 HD11 ILE A 14 -0.288 9.370 -4.042 1.00 0.22 H new ATOM 0 HD12 ILE A 14 0.540 7.878 -3.537 1.00 0.22 H new ATOM 0 HD13 ILE A 14 1.384 9.060 -4.565 1.00 0.22 H new ATOM 241 N TYR A 15 0.974 3.749 -7.378 1.00 65.00 N ATOM 242 CA TYR A 15 1.794 2.669 -7.913 1.00 25.44 C ATOM 243 C TYR A 15 0.937 1.627 -8.641 1.00 0.21 C ATOM 244 O TYR A 15 0.766 1.731 -9.857 1.00 52.45 O ATOM 245 CB TYR A 15 2.655 2.047 -6.802 1.00 52.42 C ATOM 246 CG TYR A 15 3.704 3.005 -6.293 1.00 60.31 C ATOM 247 CD1 TYR A 15 4.828 3.275 -7.058 1.00 33.04 C ATOM 248 CD2 TYR A 15 3.558 3.666 -5.081 1.00 70.53 C ATOM 249 CE1 TYR A 15 5.781 4.171 -6.630 1.00 50.44 C ATOM 250 CE2 TYR A 15 4.506 4.575 -4.651 1.00 33.44 C ATOM 251 CZ TYR A 15 5.616 4.819 -5.432 1.00 53.01 C ATOM 252 OH TYR A 15 6.559 5.723 -5.024 1.00 53.14 O ATOM 0 H TYR A 15 0.411 3.491 -6.567 1.00 65.00 H new ATOM 0 HA TYR A 15 2.473 3.085 -8.657 1.00 25.44 H new ATOM 0 HB2 TYR A 15 2.014 1.740 -5.976 1.00 52.42 H new ATOM 0 HB3 TYR A 15 3.140 1.147 -7.181 1.00 52.42 H new ATOM 0 HD1 TYR A 15 4.958 2.774 -8.006 1.00 33.04 H new ATOM 0 HD2 TYR A 15 2.693 3.467 -4.466 1.00 70.53 H new ATOM 0 HE1 TYR A 15 6.655 4.363 -7.235 1.00 50.44 H new ATOM 0 HE2 TYR A 15 4.378 5.090 -3.710 1.00 33.44 H new ATOM 0 HH TYR A 15 6.276 6.133 -4.180 1.00 53.14 H new ATOM 262 N ASN A 16 0.387 0.672 -7.872 1.00 54.11 N ATOM 263 CA ASN A 16 -0.484 -0.422 -8.356 1.00 5.33 C ATOM 264 C ASN A 16 0.204 -1.263 -9.430 1.00 1.02 C ATOM 265 O ASN A 16 0.043 -1.034 -10.633 1.00 22.11 O ATOM 266 CB ASN A 16 -1.850 0.091 -8.848 1.00 25.51 C ATOM 267 CG ASN A 16 -2.888 -1.012 -8.968 1.00 62.00 C ATOM 268 OD1 ASN A 16 -2.875 -1.987 -8.214 1.00 14.12 O ATOM 269 ND2 ASN A 16 -3.795 -0.868 -9.917 1.00 50.41 N ATOM 0 H ASN A 16 0.539 0.636 -6.864 1.00 54.11 H new ATOM 0 HA ASN A 16 -0.672 -1.067 -7.497 1.00 5.33 H new ATOM 0 HB2 ASN A 16 -2.215 0.853 -8.160 1.00 25.51 H new ATOM 0 HB3 ASN A 16 -1.724 0.571 -9.818 1.00 25.51 H new ATOM 0 HD21 ASN A 16 -4.517 -1.578 -10.045 1.00 50.41 H new ATOM 0 HD22 ASN A 16 -3.774 -0.047 -10.522 1.00 50.41 H new ATOM 276 N GLU A 17 0.996 -2.216 -8.965 1.00 0.54 N ATOM 277 CA GLU A 17 1.780 -3.072 -9.835 1.00 33.44 C ATOM 278 C GLU A 17 1.962 -4.440 -9.194 1.00 4.53 C ATOM 279 O GLU A 17 2.399 -4.524 -8.063 1.00 45.12 O ATOM 280 CB GLU A 17 3.147 -2.408 -10.071 1.00 72.41 C ATOM 281 CG GLU A 17 4.076 -3.153 -11.015 1.00 34.42 C ATOM 282 CD GLU A 17 5.383 -2.419 -11.210 1.00 14.43 C ATOM 283 OE1 GLU A 17 5.435 -1.528 -12.078 1.00 14.14 O ATOM 284 OE2 GLU A 17 6.352 -2.709 -10.483 1.00 4.12 O ATOM 0 H GLU A 17 1.112 -2.416 -7.972 1.00 0.54 H new ATOM 0 HA GLU A 17 1.266 -3.207 -10.787 1.00 33.44 H new ATOM 0 HB2 GLU A 17 2.982 -1.405 -10.466 1.00 72.41 H new ATOM 0 HB3 GLU A 17 3.648 -2.294 -9.110 1.00 72.41 H new ATOM 0 HG2 GLU A 17 4.274 -4.149 -10.619 1.00 34.42 H new ATOM 0 HG3 GLU A 17 3.585 -3.285 -11.979 1.00 34.42 H new ATOM 291 N GLY A 18 1.553 -5.494 -9.902 1.00 5.05 N ATOM 292 CA GLY A 18 1.911 -6.863 -9.529 1.00 24.25 C ATOM 293 C GLY A 18 1.176 -7.428 -8.318 1.00 44.12 C ATOM 294 O GLY A 18 1.692 -8.343 -7.657 1.00 71.42 O ATOM 0 H GLY A 18 0.973 -5.425 -10.738 1.00 5.05 H new ATOM 0 HA2 GLY A 18 1.723 -7.514 -10.383 1.00 24.25 H new ATOM 0 HA3 GLY A 18 2.982 -6.899 -9.331 1.00 24.25 H new ATOM 298 N GLY A 19 -0.009 -6.892 -8.018 1.00 35.30 N ATOM 299 CA GLY A 19 -0.807 -7.400 -6.911 1.00 20.24 C ATOM 300 C GLY A 19 -0.247 -6.998 -5.559 1.00 45.43 C ATOM 301 O GLY A 19 0.389 -5.962 -5.446 1.00 71.10 O ATOM 0 H GLY A 19 -0.431 -6.113 -8.524 1.00 35.30 H new ATOM 0 HA2 GLY A 19 -1.828 -7.029 -7.003 1.00 20.24 H new ATOM 0 HA3 GLY A 19 -0.856 -8.487 -6.972 1.00 20.24 H new ATOM 305 N LYS A 20 -0.469 -7.837 -4.544 1.00 21.53 N ATOM 306 CA LYS A 20 0.005 -7.579 -3.172 1.00 14.42 C ATOM 307 C LYS A 20 1.535 -7.577 -3.109 1.00 15.33 C ATOM 308 O LYS A 20 2.144 -6.712 -2.475 1.00 1.14 O ATOM 309 CB LYS A 20 -0.597 -8.653 -2.225 1.00 33.11 C ATOM 310 CG LYS A 20 -0.207 -8.575 -0.747 1.00 52.32 C ATOM 311 CD LYS A 20 1.047 -9.372 -0.433 1.00 53.11 C ATOM 312 CE LYS A 20 1.267 -9.489 1.054 1.00 73.13 C ATOM 313 NZ LYS A 20 2.506 -10.231 1.382 1.00 4.42 N ATOM 0 H LYS A 20 -0.981 -8.714 -4.644 1.00 21.53 H new ATOM 0 HA LYS A 20 -0.326 -6.591 -2.852 1.00 14.42 H new ATOM 0 HB2 LYS A 20 -1.683 -8.593 -2.292 1.00 33.11 H new ATOM 0 HB3 LYS A 20 -0.308 -9.635 -2.600 1.00 33.11 H new ATOM 0 HG2 LYS A 20 -0.049 -7.532 -0.471 1.00 52.32 H new ATOM 0 HG3 LYS A 20 -1.031 -8.945 -0.137 1.00 52.32 H new ATOM 0 HD2 LYS A 20 0.966 -10.367 -0.870 1.00 53.11 H new ATOM 0 HD3 LYS A 20 1.910 -8.891 -0.893 1.00 53.11 H new ATOM 0 HE2 LYS A 20 1.317 -8.492 1.491 1.00 73.13 H new ATOM 0 HE3 LYS A 20 0.413 -9.993 1.507 1.00 73.13 H new ATOM 0 HZ1 LYS A 20 2.386 -10.722 2.291 1.00 4.42 H new ATOM 0 HZ2 LYS A 20 2.701 -10.928 0.635 1.00 4.42 H new ATOM 0 HZ3 LYS A 20 3.302 -9.565 1.450 1.00 4.42 H new ATOM 327 N ARG A 21 2.127 -8.551 -3.790 1.00 24.31 N ATOM 328 CA ARG A 21 3.551 -8.814 -3.716 1.00 5.45 C ATOM 329 C ARG A 21 4.348 -7.749 -4.449 1.00 74.22 C ATOM 330 O ARG A 21 5.331 -7.249 -3.920 1.00 4.23 O ATOM 331 CB ARG A 21 3.806 -10.192 -4.303 1.00 24.02 C ATOM 332 CG ARG A 21 5.170 -10.785 -3.999 1.00 5.41 C ATOM 333 CD ARG A 21 5.217 -12.231 -4.448 1.00 42.43 C ATOM 334 NE ARG A 21 4.942 -12.366 -5.885 1.00 74.33 N ATOM 335 CZ ARG A 21 4.061 -13.217 -6.425 1.00 23.22 C ATOM 336 NH1 ARG A 21 3.393 -14.078 -5.679 1.00 14.50 N ATOM 337 NH2 ARG A 21 3.848 -13.186 -7.727 1.00 23.03 N ATOM 0 H ARG A 21 1.624 -9.183 -4.413 1.00 24.31 H new ATOM 0 HA ARG A 21 3.878 -8.786 -2.677 1.00 5.45 H new ATOM 0 HB2 ARG A 21 3.041 -10.874 -3.932 1.00 24.02 H new ATOM 0 HB3 ARG A 21 3.686 -10.136 -5.385 1.00 24.02 H new ATOM 0 HG2 ARG A 21 5.946 -10.212 -4.507 1.00 5.41 H new ATOM 0 HG3 ARG A 21 5.374 -10.720 -2.930 1.00 5.41 H new ATOM 0 HD2 ARG A 21 6.199 -12.649 -4.225 1.00 42.43 H new ATOM 0 HD3 ARG A 21 4.488 -12.811 -3.882 1.00 42.43 H new ATOM 0 HE ARG A 21 5.464 -11.764 -6.522 1.00 74.33 H new ATOM 0 HH11 ARG A 21 3.544 -14.103 -4.671 1.00 14.50 H new ATOM 0 HH12 ARG A 21 2.726 -14.718 -6.111 1.00 14.50 H new ATOM 0 HH21 ARG A 21 4.352 -12.518 -8.311 1.00 23.03 H new ATOM 0 HH22 ARG A 21 3.179 -13.830 -8.150 1.00 23.03 H new ATOM 351 N GLY A 22 3.896 -7.399 -5.657 1.00 41.31 N ATOM 352 CA GLY A 22 4.531 -6.347 -6.435 1.00 75.02 C ATOM 353 C GLY A 22 4.371 -4.964 -5.815 1.00 50.31 C ATOM 354 O GLY A 22 5.221 -4.103 -6.015 1.00 24.14 O ATOM 0 H GLY A 22 3.092 -7.833 -6.112 1.00 41.31 H new ATOM 0 HA2 GLY A 22 5.593 -6.571 -6.539 1.00 75.02 H new ATOM 0 HA3 GLY A 22 4.107 -6.340 -7.439 1.00 75.02 H new ATOM 358 N LEU A 23 3.257 -4.748 -5.092 1.00 71.42 N ATOM 359 CA LEU A 23 3.048 -3.509 -4.332 1.00 34.41 C ATOM 360 C LEU A 23 4.079 -3.373 -3.221 1.00 24.12 C ATOM 361 O LEU A 23 4.558 -2.282 -2.959 1.00 61.34 O ATOM 362 CB LEU A 23 1.640 -3.437 -3.725 1.00 33.13 C ATOM 363 CG LEU A 23 0.684 -2.391 -4.335 1.00 2.01 C ATOM 364 CD1 LEU A 23 1.338 -1.018 -4.417 1.00 41.13 C ATOM 365 CD2 LEU A 23 0.196 -2.812 -5.705 1.00 54.54 C ATOM 0 H LEU A 23 2.490 -5.417 -5.020 1.00 71.42 H new ATOM 0 HA LEU A 23 3.161 -2.687 -5.039 1.00 34.41 H new ATOM 0 HB2 LEU A 23 1.177 -4.419 -3.819 1.00 33.13 H new ATOM 0 HB3 LEU A 23 1.737 -3.231 -2.659 1.00 33.13 H new ATOM 0 HG LEU A 23 -0.176 -2.326 -3.668 1.00 2.01 H new ATOM 0 HD11 LEU A 23 0.636 -0.306 -4.851 1.00 41.13 H new ATOM 0 HD12 LEU A 23 1.617 -0.688 -3.417 1.00 41.13 H new ATOM 0 HD13 LEU A 23 2.229 -1.076 -5.042 1.00 41.13 H new ATOM 0 HD21 LEU A 23 -0.475 -2.050 -6.102 1.00 54.54 H new ATOM 0 HD22 LEU A 23 1.048 -2.930 -6.374 1.00 54.54 H new ATOM 0 HD23 LEU A 23 -0.337 -3.759 -5.626 1.00 54.54 H new ATOM 377 N MET A 24 4.422 -4.489 -2.589 1.00 63.45 N ATOM 378 CA MET A 24 5.460 -4.512 -1.566 1.00 72.11 C ATOM 379 C MET A 24 6.843 -4.278 -2.167 1.00 60.42 C ATOM 380 O MET A 24 7.635 -3.547 -1.593 1.00 10.01 O ATOM 381 CB MET A 24 5.435 -5.821 -0.775 1.00 12.25 C ATOM 382 CG MET A 24 4.348 -5.862 0.277 1.00 74.32 C ATOM 383 SD MET A 24 4.450 -7.311 1.339 1.00 55.13 S ATOM 384 CE MET A 24 3.351 -6.802 2.655 1.00 4.03 C ATOM 0 H MET A 24 3.992 -5.396 -2.769 1.00 63.45 H new ATOM 0 HA MET A 24 5.248 -3.694 -0.877 1.00 72.11 H new ATOM 0 HB2 MET A 24 5.295 -6.653 -1.466 1.00 12.25 H new ATOM 0 HB3 MET A 24 6.402 -5.966 -0.294 1.00 12.25 H new ATOM 0 HG2 MET A 24 4.410 -4.964 0.891 1.00 74.32 H new ATOM 0 HG3 MET A 24 3.375 -5.846 -0.214 1.00 74.32 H new ATOM 0 HE1 MET A 24 3.569 -7.378 3.554 1.00 4.03 H new ATOM 0 HE2 MET A 24 3.496 -5.741 2.860 1.00 4.03 H new ATOM 0 HE3 MET A 24 2.318 -6.976 2.354 1.00 4.03 H new ATOM 394 N GLU A 25 7.106 -4.857 -3.345 1.00 31.33 N ATOM 395 CA GLU A 25 8.384 -4.676 -4.052 1.00 43.40 C ATOM 396 C GLU A 25 8.602 -3.213 -4.467 1.00 11.42 C ATOM 397 O GLU A 25 9.704 -2.681 -4.340 1.00 52.44 O ATOM 398 CB GLU A 25 8.429 -5.563 -5.305 1.00 55.43 C ATOM 399 CG GLU A 25 8.354 -7.059 -5.029 1.00 44.32 C ATOM 400 CD GLU A 25 9.570 -7.592 -4.303 1.00 61.53 C ATOM 401 OE1 GLU A 25 10.575 -7.900 -4.973 1.00 11.22 O ATOM 402 OE2 GLU A 25 9.534 -7.708 -3.065 1.00 20.51 O ATOM 0 H GLU A 25 6.445 -5.461 -3.834 1.00 31.33 H new ATOM 0 HA GLU A 25 9.178 -4.963 -3.362 1.00 43.40 H new ATOM 0 HB2 GLU A 25 7.602 -5.286 -5.959 1.00 55.43 H new ATOM 0 HB3 GLU A 25 9.350 -5.353 -5.849 1.00 55.43 H new ATOM 0 HG2 GLU A 25 7.464 -7.268 -4.436 1.00 44.32 H new ATOM 0 HG3 GLU A 25 8.240 -7.591 -5.973 1.00 44.32 H new ATOM 409 N ASN A 26 7.525 -2.577 -4.936 1.00 31.14 N ATOM 410 CA ASN A 26 7.570 -1.215 -5.476 1.00 53.22 C ATOM 411 C ASN A 26 7.628 -0.173 -4.349 1.00 60.02 C ATOM 412 O ASN A 26 8.401 0.781 -4.427 1.00 22.34 O ATOM 413 CB ASN A 26 6.337 -0.973 -6.367 1.00 30.13 C ATOM 414 CG ASN A 26 6.544 0.094 -7.437 1.00 44.11 C ATOM 415 OD1 ASN A 26 7.306 1.041 -7.266 1.00 20.14 O ATOM 416 ND2 ASN A 26 5.873 -0.061 -8.567 1.00 71.25 N ATOM 0 H ASN A 26 6.594 -2.993 -4.952 1.00 31.14 H new ATOM 0 HA ASN A 26 8.475 -1.108 -6.074 1.00 53.22 H new ATOM 0 HB2 ASN A 26 6.062 -1.910 -6.851 1.00 30.13 H new ATOM 0 HB3 ASN A 26 5.497 -0.682 -5.736 1.00 30.13 H new ATOM 0 HD21 ASN A 26 5.983 0.616 -9.322 1.00 71.25 H new ATOM 0 HD22 ASN A 26 5.246 -0.857 -8.683 1.00 71.25 H new ATOM 423 N ILE A 27 6.828 -0.371 -3.295 1.00 44.24 N ATOM 424 CA ILE A 27 6.755 0.581 -2.182 1.00 4.35 C ATOM 425 C ILE A 27 8.019 0.534 -1.303 1.00 33.34 C ATOM 426 O ILE A 27 8.502 1.587 -0.894 1.00 74.22 O ATOM 427 CB ILE A 27 5.450 0.389 -1.337 1.00 53.13 C ATOM 428 CG1 ILE A 27 4.230 0.866 -2.151 1.00 65.14 C ATOM 429 CG2 ILE A 27 5.513 1.129 -0.003 1.00 43.24 C ATOM 430 CD1 ILE A 27 2.891 0.685 -1.450 1.00 22.10 C ATOM 0 H ILE A 27 6.221 -1.184 -3.190 1.00 44.24 H new ATOM 0 HA ILE A 27 6.709 1.579 -2.619 1.00 4.35 H new ATOM 0 HB ILE A 27 5.353 -0.673 -1.113 1.00 53.13 H new ATOM 0 HG12 ILE A 27 4.360 1.921 -2.391 1.00 65.14 H new ATOM 0 HG13 ILE A 27 4.206 0.325 -3.097 1.00 65.14 H new ATOM 0 HG21 ILE A 27 4.586 0.966 0.547 1.00 43.24 H new ATOM 0 HG22 ILE A 27 6.353 0.754 0.582 1.00 43.24 H new ATOM 0 HG23 ILE A 27 5.645 2.196 -0.185 1.00 43.24 H new ATOM 0 HD11 ILE A 27 2.091 1.047 -2.095 1.00 22.10 H new ATOM 0 HD12 ILE A 27 2.733 -0.372 -1.234 1.00 22.10 H new ATOM 0 HD13 ILE A 27 2.889 1.250 -0.518 1.00 22.10 H new ATOM 442 N ASN A 28 8.586 -0.667 -1.063 1.00 34.23 N ATOM 443 CA ASN A 28 9.850 -0.795 -0.300 1.00 3.40 C ATOM 444 C ASN A 28 11.011 -0.117 -1.016 1.00 23.52 C ATOM 445 O ASN A 28 11.867 0.491 -0.375 1.00 22.21 O ATOM 446 CB ASN A 28 10.231 -2.254 -0.030 1.00 63.52 C ATOM 447 CG ASN A 28 9.647 -2.800 1.259 1.00 34.11 C ATOM 448 OD1 ASN A 28 10.197 -2.595 2.342 1.00 61.23 O ATOM 449 ND2 ASN A 28 8.558 -3.532 1.153 1.00 10.12 N ATOM 0 H ASN A 28 8.196 -1.554 -1.382 1.00 34.23 H new ATOM 0 HA ASN A 28 9.664 -0.299 0.653 1.00 3.40 H new ATOM 0 HB2 ASN A 28 9.893 -2.870 -0.863 1.00 63.52 H new ATOM 0 HB3 ASN A 28 11.317 -2.337 0.008 1.00 63.52 H new ATOM 0 HD21 ASN A 28 8.142 -3.951 1.985 1.00 10.12 H new ATOM 0 HD22 ASN A 28 8.130 -3.680 0.239 1.00 10.12 H new ATOM 456 N ALA A 29 11.003 -0.191 -2.349 1.00 2.20 N ATOM 457 CA ALA A 29 12.029 0.434 -3.182 1.00 10.44 C ATOM 458 C ALA A 29 11.885 1.961 -3.236 1.00 12.42 C ATOM 459 O ALA A 29 12.835 2.662 -3.567 1.00 4.11 O ATOM 460 CB ALA A 29 11.976 -0.145 -4.584 1.00 54.41 C ATOM 0 H ALA A 29 10.286 -0.685 -2.879 1.00 2.20 H new ATOM 0 HA ALA A 29 12.996 0.217 -2.729 1.00 10.44 H new ATOM 0 HB1 ALA A 29 12.743 0.324 -5.201 1.00 54.41 H new ATOM 0 HB2 ALA A 29 12.153 -1.220 -4.541 1.00 54.41 H new ATOM 0 HB3 ALA A 29 10.995 0.044 -5.019 1.00 54.41 H new ATOM 466 N ALA A 30 10.700 2.463 -2.895 1.00 31.22 N ATOM 467 CA ALA A 30 10.412 3.893 -2.943 1.00 32.33 C ATOM 468 C ALA A 30 10.170 4.488 -1.550 1.00 11.43 C ATOM 469 O ALA A 30 9.624 5.584 -1.431 1.00 52.04 O ATOM 470 CB ALA A 30 9.212 4.135 -3.839 1.00 52.14 C ATOM 0 H ALA A 30 9.916 1.892 -2.579 1.00 31.22 H new ATOM 0 HA ALA A 30 11.288 4.397 -3.351 1.00 32.33 H new ATOM 0 HB1 ALA A 30 8.995 5.203 -3.876 1.00 52.14 H new ATOM 0 HB2 ALA A 30 9.430 3.774 -4.844 1.00 52.14 H new ATOM 0 HB3 ALA A 30 8.348 3.603 -3.441 1.00 52.14 H new ATOM 476 N LEU A 31 10.590 3.768 -0.501 1.00 74.24 N ATOM 477 CA LEU A 31 10.473 4.258 0.887 1.00 40.53 C ATOM 478 C LEU A 31 11.365 5.491 1.183 1.00 4.45 C ATOM 479 O LEU A 31 10.880 6.427 1.811 1.00 75.22 O ATOM 480 CB LEU A 31 10.740 3.140 1.911 1.00 1.31 C ATOM 481 CG LEU A 31 9.625 2.103 2.065 1.00 32.53 C ATOM 482 CD1 LEU A 31 10.052 1.005 3.017 1.00 11.03 C ATOM 483 CD2 LEU A 31 8.345 2.759 2.565 1.00 5.21 C ATOM 0 H LEU A 31 11.014 2.844 -0.583 1.00 74.24 H new ATOM 0 HA LEU A 31 9.439 4.586 0.992 1.00 40.53 H new ATOM 0 HB2 LEU A 31 11.656 2.622 1.626 1.00 1.31 H new ATOM 0 HB3 LEU A 31 10.922 3.598 2.883 1.00 1.31 H new ATOM 0 HG LEU A 31 9.431 1.665 1.086 1.00 32.53 H new ATOM 0 HD11 LEU A 31 9.248 0.276 3.115 1.00 11.03 H new ATOM 0 HD12 LEU A 31 10.943 0.512 2.628 1.00 11.03 H new ATOM 0 HD13 LEU A 31 10.273 1.436 3.994 1.00 11.03 H new ATOM 0 HD21 LEU A 31 7.565 2.004 2.667 1.00 5.21 H new ATOM 0 HD22 LEU A 31 8.529 3.224 3.533 1.00 5.21 H new ATOM 0 HD23 LEU A 31 8.023 3.519 1.853 1.00 5.21 H new ATOM 495 N PRO A 32 12.678 5.551 0.762 1.00 52.42 N ATOM 496 CA PRO A 32 13.478 6.795 0.878 1.00 44.44 C ATOM 497 C PRO A 32 13.122 7.873 -0.166 1.00 13.20 C ATOM 498 O PRO A 32 13.801 8.896 -0.272 1.00 55.14 O ATOM 499 CB PRO A 32 14.913 6.314 0.665 1.00 25.44 C ATOM 500 CG PRO A 32 14.789 5.105 -0.186 1.00 32.00 C ATOM 501 CD PRO A 32 13.519 4.437 0.238 1.00 33.23 C ATOM 0 HA PRO A 32 13.297 7.282 1.836 1.00 44.44 H new ATOM 0 HB2 PRO A 32 15.518 7.079 0.178 1.00 25.44 H new ATOM 0 HB3 PRO A 32 15.396 6.081 1.614 1.00 25.44 H new ATOM 0 HG2 PRO A 32 14.757 5.372 -1.242 1.00 32.00 H new ATOM 0 HG3 PRO A 32 15.644 4.442 -0.051 1.00 32.00 H new ATOM 0 HD2 PRO A 32 13.036 3.932 -0.599 1.00 33.23 H new ATOM 0 HD3 PRO A 32 13.702 3.682 1.003 1.00 33.23 H new ATOM 509 N PHE A 33 12.053 7.637 -0.925 1.00 22.12 N ATOM 510 CA PHE A 33 11.594 8.552 -1.957 1.00 65.45 C ATOM 511 C PHE A 33 10.228 9.117 -1.571 1.00 32.33 C ATOM 512 O PHE A 33 9.802 8.946 -0.417 1.00 62.14 O ATOM 513 CB PHE A 33 11.525 7.826 -3.316 1.00 41.34 C ATOM 514 CG PHE A 33 12.860 7.319 -3.787 1.00 21.43 C ATOM 515 CD1 PHE A 33 13.781 8.180 -4.361 1.00 63.40 C ATOM 516 CD2 PHE A 33 13.196 5.986 -3.649 1.00 21.45 C ATOM 517 CE1 PHE A 33 15.009 7.713 -4.787 1.00 22.21 C ATOM 518 CE2 PHE A 33 14.421 5.517 -4.071 1.00 22.13 C ATOM 519 CZ PHE A 33 15.328 6.383 -4.643 1.00 32.24 C ATOM 0 H PHE A 33 11.480 6.798 -0.837 1.00 22.12 H new ATOM 0 HA PHE A 33 12.299 9.378 -2.049 1.00 65.45 H new ATOM 0 HB2 PHE A 33 10.833 6.988 -3.238 1.00 41.34 H new ATOM 0 HB3 PHE A 33 11.118 8.507 -4.064 1.00 41.34 H new ATOM 0 HD1 PHE A 33 13.537 9.226 -4.476 1.00 63.40 H new ATOM 0 HD2 PHE A 33 12.489 5.302 -3.204 1.00 21.45 H new ATOM 0 HE1 PHE A 33 15.719 8.393 -5.234 1.00 22.21 H new ATOM 0 HE2 PHE A 33 14.670 4.473 -3.954 1.00 22.13 H new ATOM 0 HZ PHE A 33 16.288 6.018 -4.978 1.00 32.24 H new ATOM 529 N MET A 34 9.577 9.797 -2.546 1.00 64.42 N ATOM 530 CA MET A 34 8.255 10.442 -2.401 1.00 72.35 C ATOM 531 C MET A 34 8.319 11.644 -1.454 1.00 32.22 C ATOM 532 O MET A 34 8.581 12.766 -1.888 1.00 33.13 O ATOM 533 CB MET A 34 7.158 9.460 -1.942 1.00 3.31 C ATOM 534 CG MET A 34 6.874 8.314 -2.896 1.00 75.14 C ATOM 535 SD MET A 34 5.624 7.179 -2.258 1.00 4.53 S ATOM 536 CE MET A 34 6.441 6.526 -0.800 1.00 53.23 C ATOM 0 H MET A 34 9.971 9.913 -3.480 1.00 64.42 H new ATOM 0 HA MET A 34 7.981 10.793 -3.396 1.00 72.35 H new ATOM 0 HB2 MET A 34 7.446 9.044 -0.976 1.00 3.31 H new ATOM 0 HB3 MET A 34 6.235 10.019 -1.786 1.00 3.31 H new ATOM 0 HG2 MET A 34 6.541 8.716 -3.853 1.00 75.14 H new ATOM 0 HG3 MET A 34 7.797 7.765 -3.085 1.00 75.14 H new ATOM 0 HE1 MET A 34 6.339 5.441 -0.781 1.00 53.23 H new ATOM 0 HE2 MET A 34 7.498 6.791 -0.826 1.00 53.23 H new ATOM 0 HE3 MET A 34 5.983 6.949 0.094 1.00 53.23 H new ATOM 546 N ASP A 35 8.119 11.376 -0.164 1.00 13.21 N ATOM 547 CA ASP A 35 8.132 12.373 0.898 1.00 14.52 C ATOM 548 C ASP A 35 8.169 11.612 2.217 1.00 75.02 C ATOM 549 O ASP A 35 7.897 10.416 2.221 1.00 61.14 O ATOM 550 CB ASP A 35 6.878 13.278 0.821 1.00 41.22 C ATOM 551 CG ASP A 35 6.915 14.450 1.787 1.00 15.44 C ATOM 552 OD1 ASP A 35 7.831 15.284 1.683 1.00 72.50 O ATOM 553 OD2 ASP A 35 6.051 14.509 2.678 1.00 40.50 O ATOM 0 H ASP A 35 7.939 10.432 0.177 1.00 13.21 H new ATOM 0 HA ASP A 35 8.999 13.027 0.803 1.00 14.52 H new ATOM 0 HB2 ASP A 35 6.776 13.658 -0.195 1.00 41.22 H new ATOM 0 HB3 ASP A 35 5.993 12.676 1.026 1.00 41.22 H new ATOM 558 N GLU A 36 8.509 12.283 3.319 1.00 1.00 N ATOM 559 CA GLU A 36 8.512 11.667 4.649 1.00 30.34 C ATOM 560 C GLU A 36 7.089 11.317 5.118 1.00 61.45 C ATOM 561 O GLU A 36 6.895 10.336 5.829 1.00 11.24 O ATOM 562 CB GLU A 36 9.191 12.605 5.661 1.00 34.44 C ATOM 563 CG GLU A 36 8.525 13.971 5.797 1.00 42.01 C ATOM 564 CD GLU A 36 9.208 14.860 6.809 1.00 32.53 C ATOM 565 OE1 GLU A 36 9.002 14.660 8.020 1.00 10.04 O ATOM 566 OE2 GLU A 36 9.961 15.757 6.395 1.00 54.43 O ATOM 0 H GLU A 36 8.789 13.264 3.316 1.00 1.00 H new ATOM 0 HA GLU A 36 9.075 10.736 4.585 1.00 30.34 H new ATOM 0 HB2 GLU A 36 9.202 12.120 6.637 1.00 34.44 H new ATOM 0 HB3 GLU A 36 10.230 12.748 5.365 1.00 34.44 H new ATOM 0 HG2 GLU A 36 8.524 14.467 4.827 1.00 42.01 H new ATOM 0 HG3 GLU A 36 7.483 13.834 6.086 1.00 42.01 H new ATOM 573 N ASP A 37 6.106 12.118 4.693 1.00 11.23 N ATOM 574 CA ASP A 37 4.701 11.894 5.019 1.00 54.44 C ATOM 575 C ASP A 37 4.130 10.758 4.173 1.00 51.41 C ATOM 576 O ASP A 37 3.365 9.928 4.672 1.00 53.53 O ATOM 577 CB ASP A 37 3.914 13.197 4.810 1.00 23.45 C ATOM 578 CG ASP A 37 2.414 13.037 4.943 1.00 51.14 C ATOM 579 OD1 ASP A 37 1.919 12.853 6.071 1.00 31.11 O ATOM 580 OD2 ASP A 37 1.732 13.097 3.909 1.00 64.02 O ATOM 0 H ASP A 37 6.267 12.941 4.112 1.00 11.23 H new ATOM 0 HA ASP A 37 4.613 11.599 6.065 1.00 54.44 H new ATOM 0 HB2 ASP A 37 4.256 13.936 5.534 1.00 23.45 H new ATOM 0 HB3 ASP A 37 4.141 13.592 3.820 1.00 23.45 H new ATOM 585 N MET A 38 4.538 10.715 2.901 1.00 41.33 N ATOM 586 CA MET A 38 4.173 9.626 1.989 1.00 54.25 C ATOM 587 C MET A 38 4.829 8.300 2.391 1.00 34.23 C ATOM 588 O MET A 38 4.277 7.244 2.126 1.00 25.21 O ATOM 589 CB MET A 38 4.558 9.980 0.554 1.00 45.41 C ATOM 590 CG MET A 38 3.385 10.398 -0.319 1.00 44.34 C ATOM 591 SD MET A 38 3.916 11.116 -1.878 1.00 33.34 S ATOM 592 CE MET A 38 2.333 11.336 -2.675 1.00 32.41 C ATOM 0 H MET A 38 5.128 11.430 2.476 1.00 41.33 H new ATOM 0 HA MET A 38 3.092 9.499 2.054 1.00 54.25 H new ATOM 0 HB2 MET A 38 5.288 10.789 0.574 1.00 45.41 H new ATOM 0 HB3 MET A 38 5.048 9.120 0.098 1.00 45.41 H new ATOM 0 HG2 MET A 38 2.755 9.531 -0.517 1.00 44.34 H new ATOM 0 HG3 MET A 38 2.772 11.120 0.221 1.00 44.34 H new ATOM 0 HE1 MET A 38 2.485 11.554 -3.732 1.00 32.41 H new ATOM 0 HE2 MET A 38 1.745 10.424 -2.573 1.00 32.41 H new ATOM 0 HE3 MET A 38 1.802 12.165 -2.207 1.00 32.41 H new ATOM 602 N ARG A 39 6.000 8.379 3.036 1.00 10.02 N ATOM 603 CA ARG A 39 6.712 7.209 3.558 1.00 51.40 C ATOM 604 C ARG A 39 5.988 6.617 4.770 1.00 31.52 C ATOM 605 O ARG A 39 5.863 5.407 4.872 1.00 62.21 O ATOM 606 CB ARG A 39 8.138 7.589 3.960 1.00 32.45 C ATOM 607 CG ARG A 39 8.957 6.430 4.514 1.00 13.05 C ATOM 608 CD ARG A 39 10.192 6.917 5.244 1.00 24.13 C ATOM 609 NE ARG A 39 9.857 7.653 6.467 1.00 13.21 N ATOM 610 CZ ARG A 39 10.641 8.561 7.048 1.00 31.52 C ATOM 611 NH1 ARG A 39 11.854 8.819 6.570 1.00 4.15 N ATOM 612 NH2 ARG A 39 10.212 9.188 8.130 1.00 41.43 N ATOM 0 H ARG A 39 6.481 9.261 3.210 1.00 10.02 H new ATOM 0 HA ARG A 39 6.742 6.461 2.766 1.00 51.40 H new ATOM 0 HB2 ARG A 39 8.652 8.000 3.091 1.00 32.45 H new ATOM 0 HB3 ARG A 39 8.095 8.380 4.709 1.00 32.45 H new ATOM 0 HG2 ARG A 39 8.341 5.841 5.193 1.00 13.05 H new ATOM 0 HG3 ARG A 39 9.253 5.770 3.698 1.00 13.05 H new ATOM 0 HD2 ARG A 39 10.823 6.065 5.496 1.00 24.13 H new ATOM 0 HD3 ARG A 39 10.773 7.560 4.583 1.00 24.13 H new ATOM 0 HE ARG A 39 8.958 7.456 6.906 1.00 13.21 H new ATOM 0 HH11 ARG A 39 12.195 8.320 5.749 1.00 4.15 H new ATOM 0 HH12 ARG A 39 12.444 9.516 7.024 1.00 4.15 H new ATOM 0 HH21 ARG A 39 9.290 8.975 8.511 1.00 41.43 H new ATOM 0 HH22 ARG A 39 10.803 9.885 8.584 1.00 41.43 H new ATOM 626 N GLU A 40 5.516 7.478 5.682 1.00 12.41 N ATOM 627 CA GLU A 40 4.767 7.022 6.866 1.00 62.34 C ATOM 628 C GLU A 40 3.415 6.444 6.483 1.00 34.53 C ATOM 629 O GLU A 40 2.934 5.522 7.129 1.00 11.31 O ATOM 630 CB GLU A 40 4.585 8.148 7.889 1.00 53.41 C ATOM 631 CG GLU A 40 5.885 8.662 8.477 1.00 2.53 C ATOM 632 CD GLU A 40 6.745 7.567 9.068 1.00 73.23 C ATOM 633 OE1 GLU A 40 6.469 7.126 10.200 1.00 51.30 O ATOM 634 OE2 GLU A 40 7.708 7.152 8.408 1.00 34.03 O ATOM 0 H GLU A 40 5.637 8.489 5.625 1.00 12.41 H new ATOM 0 HA GLU A 40 5.361 6.233 7.327 1.00 62.34 H new ATOM 0 HB2 GLU A 40 4.061 8.977 7.413 1.00 53.41 H new ATOM 0 HB3 GLU A 40 3.948 7.791 8.698 1.00 53.41 H new ATOM 0 HG2 GLU A 40 6.449 9.179 7.700 1.00 2.53 H new ATOM 0 HG3 GLU A 40 5.661 9.397 9.250 1.00 2.53 H new ATOM 641 N LEU A 41 2.826 6.984 5.413 1.00 11.04 N ATOM 642 CA LEU A 41 1.635 6.413 4.804 1.00 41.32 C ATOM 643 C LEU A 41 1.956 5.021 4.251 1.00 22.45 C ATOM 644 O LEU A 41 1.270 4.076 4.579 1.00 53.53 O ATOM 645 CB LEU A 41 1.117 7.351 3.693 1.00 42.31 C ATOM 646 CG LEU A 41 -0.079 6.850 2.863 1.00 63.42 C ATOM 647 CD1 LEU A 41 -1.307 6.619 3.718 1.00 72.44 C ATOM 648 CD2 LEU A 41 -0.406 7.834 1.752 1.00 63.54 C ATOM 0 H LEU A 41 3.165 7.827 4.950 1.00 11.04 H new ATOM 0 HA LEU A 41 0.851 6.309 5.554 1.00 41.32 H new ATOM 0 HB2 LEU A 41 0.838 8.300 4.152 1.00 42.31 H new ATOM 0 HB3 LEU A 41 1.942 7.557 3.011 1.00 42.31 H new ATOM 0 HG LEU A 41 0.212 5.894 2.428 1.00 63.42 H new ATOM 0 HD11 LEU A 41 -2.126 6.266 3.091 1.00 72.44 H new ATOM 0 HD12 LEU A 41 -1.085 5.871 4.479 1.00 72.44 H new ATOM 0 HD13 LEU A 41 -1.596 7.553 4.200 1.00 72.44 H new ATOM 0 HD21 LEU A 41 -1.254 7.464 1.176 1.00 63.54 H new ATOM 0 HD22 LEU A 41 -0.657 8.802 2.186 1.00 63.54 H new ATOM 0 HD23 LEU A 41 0.458 7.943 1.097 1.00 63.54 H new ATOM 660 N ALA A 42 3.064 4.917 3.506 1.00 13.14 N ATOM 661 CA ALA A 42 3.503 3.681 2.839 1.00 11.44 C ATOM 662 C ALA A 42 3.798 2.540 3.805 1.00 31.25 C ATOM 663 O ALA A 42 3.549 1.381 3.484 1.00 53.13 O ATOM 664 CB ALA A 42 4.738 3.967 2.011 1.00 34.31 C ATOM 0 H ALA A 42 3.693 5.704 3.346 1.00 13.14 H new ATOM 0 HA ALA A 42 2.675 3.355 2.210 1.00 11.44 H new ATOM 0 HB1 ALA A 42 5.064 3.052 1.516 1.00 34.31 H new ATOM 0 HB2 ALA A 42 4.506 4.722 1.260 1.00 34.31 H new ATOM 0 HB3 ALA A 42 5.534 4.333 2.659 1.00 34.31 H new ATOM 670 N LYS A 43 4.322 2.884 4.977 1.00 54.40 N ATOM 671 CA LYS A 43 4.608 1.919 6.035 1.00 74.23 C ATOM 672 C LYS A 43 3.330 1.297 6.597 1.00 25.15 C ATOM 673 O LYS A 43 3.314 0.120 6.916 1.00 73.02 O ATOM 674 CB LYS A 43 5.396 2.595 7.154 1.00 3.00 C ATOM 675 CG LYS A 43 6.837 2.907 6.775 1.00 12.34 C ATOM 676 CD LYS A 43 7.476 3.912 7.724 1.00 64.22 C ATOM 677 CE LYS A 43 7.531 3.408 9.158 1.00 63.00 C ATOM 678 NZ LYS A 43 8.045 4.446 10.087 1.00 75.42 N ATOM 0 H LYS A 43 4.562 3.845 5.222 1.00 54.40 H new ATOM 0 HA LYS A 43 5.203 1.115 5.601 1.00 74.23 H new ATOM 0 HB2 LYS A 43 4.893 3.521 7.435 1.00 3.00 H new ATOM 0 HB3 LYS A 43 5.391 1.950 8.033 1.00 3.00 H new ATOM 0 HG2 LYS A 43 7.419 1.986 6.778 1.00 12.34 H new ATOM 0 HG3 LYS A 43 6.867 3.300 5.759 1.00 12.34 H new ATOM 0 HD2 LYS A 43 8.486 4.137 7.383 1.00 64.22 H new ATOM 0 HD3 LYS A 43 6.914 4.845 7.692 1.00 64.22 H new ATOM 0 HE2 LYS A 43 6.534 3.099 9.473 1.00 63.00 H new ATOM 0 HE3 LYS A 43 8.169 2.526 9.209 1.00 63.00 H new ATOM 0 HZ1 LYS A 43 8.180 4.031 11.031 1.00 75.42 H new ATOM 0 HZ2 LYS A 43 8.954 4.808 9.735 1.00 75.42 H new ATOM 0 HZ3 LYS A 43 7.361 5.227 10.147 1.00 75.42 H new ATOM 692 N ARG A 44 2.264 2.098 6.682 1.00 44.44 N ATOM 693 CA ARG A 44 0.957 1.631 7.151 1.00 61.41 C ATOM 694 C ARG A 44 0.197 0.888 6.048 1.00 1.44 C ATOM 695 O ARG A 44 -0.599 -0.011 6.329 1.00 61.31 O ATOM 696 CB ARG A 44 0.119 2.817 7.631 1.00 51.52 C ATOM 697 CG ARG A 44 0.789 3.634 8.722 1.00 24.11 C ATOM 698 CD ARG A 44 -0.016 4.872 9.055 1.00 74.03 C ATOM 699 NE ARG A 44 0.749 5.826 9.868 1.00 1.01 N ATOM 700 CZ ARG A 44 0.980 7.101 9.529 1.00 41.22 C ATOM 701 NH1 ARG A 44 0.506 7.596 8.393 1.00 72.33 N ATOM 702 NH2 ARG A 44 1.686 7.879 10.337 1.00 11.32 N ATOM 0 H ARG A 44 2.283 3.086 6.428 1.00 44.44 H new ATOM 0 HA ARG A 44 1.129 0.939 7.976 1.00 61.41 H new ATOM 0 HB2 ARG A 44 -0.095 3.467 6.782 1.00 51.52 H new ATOM 0 HB3 ARG A 44 -0.838 2.449 8.000 1.00 51.52 H new ATOM 0 HG2 ARG A 44 0.907 3.023 9.617 1.00 24.11 H new ATOM 0 HG3 ARG A 44 1.789 3.924 8.400 1.00 24.11 H new ATOM 0 HD2 ARG A 44 -0.334 5.356 8.132 1.00 74.03 H new ATOM 0 HD3 ARG A 44 -0.920 4.583 9.591 1.00 74.03 H new ATOM 0 HE ARG A 44 1.131 5.494 10.753 1.00 1.01 H new ATOM 0 HH11 ARG A 44 -0.041 7.004 7.768 1.00 72.33 H new ATOM 0 HH12 ARG A 44 0.688 8.569 8.145 1.00 72.33 H new ATOM 0 HH21 ARG A 44 2.051 7.506 11.213 1.00 11.32 H new ATOM 0 HH22 ARG A 44 1.864 8.851 10.082 1.00 11.32 H new ATOM 716 N THR A 45 0.460 1.256 4.792 1.00 35.23 N ATOM 717 CA THR A 45 -0.182 0.631 3.642 1.00 75.43 C ATOM 718 C THR A 45 0.423 -0.764 3.381 1.00 54.30 C ATOM 719 O THR A 45 -0.255 -1.666 2.890 1.00 31.41 O ATOM 720 CB THR A 45 -0.076 1.541 2.380 1.00 50.13 C ATOM 721 OG1 THR A 45 -0.380 2.892 2.713 1.00 21.33 O ATOM 722 CG2 THR A 45 -1.064 1.130 1.319 1.00 31.41 C ATOM 0 H THR A 45 1.122 1.993 4.548 1.00 35.23 H new ATOM 0 HA THR A 45 -1.241 0.504 3.865 1.00 75.43 H new ATOM 0 HB THR A 45 0.945 1.440 2.011 1.00 50.13 H new ATOM 0 HG1 THR A 45 0.338 3.262 3.268 1.00 21.33 H new ATOM 0 HG21 THR A 45 -0.963 1.785 0.454 1.00 31.41 H new ATOM 0 HG22 THR A 45 -0.869 0.100 1.019 1.00 31.41 H new ATOM 0 HG23 THR A 45 -2.076 1.207 1.715 1.00 31.41 H new ATOM 730 N LEU A 46 1.702 -0.936 3.709 1.00 31.15 N ATOM 731 CA LEU A 46 2.323 -2.260 3.722 1.00 20.13 C ATOM 732 C LEU A 46 1.927 -3.070 4.953 1.00 5.33 C ATOM 733 O LEU A 46 1.837 -4.291 4.884 1.00 53.31 O ATOM 734 CB LEU A 46 3.843 -2.164 3.676 1.00 54.10 C ATOM 735 CG LEU A 46 4.447 -1.568 2.410 1.00 35.14 C ATOM 736 CD1 LEU A 46 5.953 -1.634 2.504 1.00 2.51 C ATOM 737 CD2 LEU A 46 3.962 -2.294 1.164 1.00 70.25 C ATOM 0 H LEU A 46 2.329 -0.175 3.970 1.00 31.15 H new ATOM 0 HA LEU A 46 1.959 -2.769 2.829 1.00 20.13 H new ATOM 0 HB2 LEU A 46 4.173 -1.567 4.526 1.00 54.10 H new ATOM 0 HB3 LEU A 46 4.253 -3.165 3.811 1.00 54.10 H new ATOM 0 HG LEU A 46 4.126 -0.530 2.326 1.00 35.14 H new ATOM 0 HD11 LEU A 46 6.393 -1.209 1.602 1.00 2.51 H new ATOM 0 HD12 LEU A 46 6.289 -1.067 3.373 1.00 2.51 H new ATOM 0 HD13 LEU A 46 6.266 -2.673 2.606 1.00 2.51 H new ATOM 0 HD21 LEU A 46 4.413 -1.842 0.281 1.00 70.25 H new ATOM 0 HD22 LEU A 46 4.248 -3.344 1.220 1.00 70.25 H new ATOM 0 HD23 LEU A 46 2.877 -2.217 1.097 1.00 70.25 H new ATOM 749 N ALA A 47 1.680 -2.374 6.068 1.00 52.31 N ATOM 750 CA ALA A 47 1.385 -3.013 7.353 1.00 41.52 C ATOM 751 C ALA A 47 0.038 -3.726 7.361 1.00 14.24 C ATOM 752 O ALA A 47 -0.109 -4.746 8.023 1.00 74.45 O ATOM 753 CB ALA A 47 1.429 -1.995 8.479 1.00 31.10 C ATOM 0 H ALA A 47 1.679 -1.355 6.104 1.00 52.31 H new ATOM 0 HA ALA A 47 2.157 -3.767 7.507 1.00 41.52 H new ATOM 0 HB1 ALA A 47 1.207 -2.489 9.425 1.00 31.10 H new ATOM 0 HB2 ALA A 47 2.422 -1.548 8.527 1.00 31.10 H new ATOM 0 HB3 ALA A 47 0.689 -1.216 8.294 1.00 31.10 H new ATOM 759 N LYS A 48 -0.937 -3.191 6.626 1.00 71.31 N ATOM 760 CA LYS A 48 -2.266 -3.779 6.607 1.00 3.31 C ATOM 761 C LYS A 48 -2.385 -4.899 5.553 1.00 4.21 C ATOM 762 O LYS A 48 -3.300 -5.716 5.629 1.00 50.41 O ATOM 763 CB LYS A 48 -3.342 -2.677 6.467 1.00 21.12 C ATOM 764 CG LYS A 48 -4.021 -2.540 5.115 1.00 62.43 C ATOM 765 CD LYS A 48 -3.176 -1.832 4.082 1.00 45.11 C ATOM 766 CE LYS A 48 -3.854 -1.911 2.736 1.00 35.11 C ATOM 767 NZ LYS A 48 -3.031 -1.355 1.647 1.00 2.24 N ATOM 0 H LYS A 48 -0.829 -2.361 6.044 1.00 71.31 H new ATOM 0 HA LYS A 48 -2.444 -4.271 7.563 1.00 3.31 H new ATOM 0 HB2 LYS A 48 -4.113 -2.860 7.216 1.00 21.12 H new ATOM 0 HB3 LYS A 48 -2.880 -1.720 6.712 1.00 21.12 H new ATOM 0 HG2 LYS A 48 -4.277 -3.533 4.744 1.00 62.43 H new ATOM 0 HG3 LYS A 48 -4.957 -1.996 5.241 1.00 62.43 H new ATOM 0 HD2 LYS A 48 -3.031 -0.790 4.367 1.00 45.11 H new ATOM 0 HD3 LYS A 48 -2.188 -2.289 4.030 1.00 45.11 H new ATOM 0 HE2 LYS A 48 -4.088 -2.952 2.513 1.00 35.11 H new ATOM 0 HE3 LYS A 48 -4.801 -1.374 2.780 1.00 35.11 H new ATOM 0 HZ1 LYS A 48 -3.110 -1.963 0.807 1.00 2.24 H new ATOM 0 HZ2 LYS A 48 -3.364 -0.398 1.414 1.00 2.24 H new ATOM 0 HZ3 LYS A 48 -2.037 -1.312 1.950 1.00 2.24 H new ATOM 781 N ILE A 49 -1.449 -4.957 4.584 1.00 23.25 N ATOM 782 CA ILE A 49 -1.445 -6.065 3.619 1.00 24.54 C ATOM 783 C ILE A 49 -0.456 -7.156 4.007 1.00 5.41 C ATOM 784 O ILE A 49 -0.429 -8.195 3.367 1.00 13.20 O ATOM 785 CB ILE A 49 -1.180 -5.657 2.142 1.00 5.32 C ATOM 786 CG1 ILE A 49 0.117 -4.846 1.987 1.00 64.40 C ATOM 787 CG2 ILE A 49 -2.373 -4.911 1.569 1.00 34.22 C ATOM 788 CD1 ILE A 49 0.508 -4.545 0.550 1.00 62.42 C ATOM 0 H ILE A 49 -0.708 -4.269 4.453 1.00 23.25 H new ATOM 0 HA ILE A 49 -2.467 -6.440 3.667 1.00 24.54 H new ATOM 0 HB ILE A 49 -1.044 -6.575 1.569 1.00 5.32 H new ATOM 0 HG12 ILE A 49 0.007 -3.904 2.525 1.00 64.40 H new ATOM 0 HG13 ILE A 49 0.931 -5.392 2.464 1.00 64.40 H new ATOM 0 HG21 ILE A 49 -2.167 -4.635 0.535 1.00 34.22 H new ATOM 0 HG22 ILE A 49 -3.254 -5.552 1.605 1.00 34.22 H new ATOM 0 HG23 ILE A 49 -2.555 -4.011 2.156 1.00 34.22 H new ATOM 0 HD11 ILE A 49 1.434 -3.970 0.538 1.00 62.42 H new ATOM 0 HD12 ILE A 49 0.654 -5.480 0.009 1.00 62.42 H new ATOM 0 HD13 ILE A 49 -0.283 -3.969 0.071 1.00 62.42 H new ATOM 800 N ALA A 50 0.376 -6.906 5.026 1.00 53.32 N ATOM 801 CA ALA A 50 1.246 -7.944 5.596 1.00 51.15 C ATOM 802 C ALA A 50 0.460 -9.173 6.139 1.00 52.05 C ATOM 803 O ALA A 50 0.864 -10.300 5.846 1.00 31.21 O ATOM 804 CB ALA A 50 2.177 -7.355 6.657 1.00 61.34 C ATOM 0 H ALA A 50 0.465 -5.994 5.473 1.00 53.32 H new ATOM 0 HA ALA A 50 1.857 -8.322 4.777 1.00 51.15 H new ATOM 0 HB1 ALA A 50 2.810 -8.143 7.063 1.00 61.34 H new ATOM 0 HB2 ALA A 50 2.802 -6.584 6.206 1.00 61.34 H new ATOM 0 HB3 ALA A 50 1.583 -6.917 7.459 1.00 61.34 H new ATOM 810 N PRO A 51 -0.660 -9.023 6.933 1.00 45.44 N ATOM 811 CA PRO A 51 -1.516 -10.172 7.287 1.00 3.11 C ATOM 812 C PRO A 51 -2.463 -10.624 6.158 1.00 53.33 C ATOM 813 O PRO A 51 -3.145 -11.642 6.285 1.00 65.12 O ATOM 814 CB PRO A 51 -2.319 -9.659 8.482 1.00 12.12 C ATOM 815 CG PRO A 51 -2.419 -8.194 8.271 1.00 52.01 C ATOM 816 CD PRO A 51 -1.129 -7.792 7.627 1.00 31.31 C ATOM 0 HA PRO A 51 -0.913 -11.056 7.492 1.00 3.11 H new ATOM 0 HB2 PRO A 51 -3.305 -10.121 8.523 1.00 12.12 H new ATOM 0 HB3 PRO A 51 -1.819 -9.890 9.423 1.00 12.12 H new ATOM 0 HG2 PRO A 51 -3.269 -7.947 7.635 1.00 52.01 H new ATOM 0 HG3 PRO A 51 -2.565 -7.671 9.216 1.00 52.01 H new ATOM 0 HD2 PRO A 51 -1.275 -6.971 6.925 1.00 31.31 H new ATOM 0 HD3 PRO A 51 -0.404 -7.453 8.367 1.00 31.31 H new ATOM 824 N LEU A 52 -2.496 -9.872 5.056 1.00 42.14 N ATOM 825 CA LEU A 52 -3.309 -10.232 3.897 1.00 43.41 C ATOM 826 C LEU A 52 -2.487 -11.058 2.917 1.00 61.42 C ATOM 827 O LEU A 52 -1.261 -10.951 2.873 1.00 43.22 O ATOM 828 CB LEU A 52 -3.846 -8.992 3.166 1.00 20.43 C ATOM 829 CG LEU A 52 -4.819 -8.090 3.937 1.00 50.23 C ATOM 830 CD1 LEU A 52 -5.286 -6.959 3.037 1.00 25.55 C ATOM 831 CD2 LEU A 52 -6.021 -8.866 4.463 1.00 24.33 C ATOM 0 H LEU A 52 -1.967 -9.007 4.944 1.00 42.14 H new ATOM 0 HA LEU A 52 -4.155 -10.811 4.266 1.00 43.41 H new ATOM 0 HB2 LEU A 52 -2.994 -8.385 2.859 1.00 20.43 H new ATOM 0 HB3 LEU A 52 -4.344 -9.326 2.256 1.00 20.43 H new ATOM 0 HG LEU A 52 -4.288 -7.685 4.799 1.00 50.23 H new ATOM 0 HD11 LEU A 52 -5.977 -6.319 3.586 1.00 25.55 H new ATOM 0 HD12 LEU A 52 -4.426 -6.372 2.714 1.00 25.55 H new ATOM 0 HD13 LEU A 52 -5.790 -7.373 2.164 1.00 25.55 H new ATOM 0 HD21 LEU A 52 -6.684 -8.189 5.002 1.00 24.33 H new ATOM 0 HD22 LEU A 52 -6.560 -9.312 3.627 1.00 24.33 H new ATOM 0 HD23 LEU A 52 -5.680 -9.653 5.136 1.00 24.33 H new ATOM 843 N THR A 53 -3.164 -11.892 2.146 1.00 65.25 N ATOM 844 CA THR A 53 -2.507 -12.662 1.098 1.00 45.45 C ATOM 845 C THR A 53 -2.612 -11.950 -0.253 1.00 4.04 C ATOM 846 O THR A 53 -3.144 -10.833 -0.342 1.00 11.33 O ATOM 847 CB THR A 53 -3.097 -14.086 0.988 1.00 74.33 C ATOM 848 OG1 THR A 53 -4.530 -14.025 0.947 1.00 72.22 O ATOM 849 CG2 THR A 53 -2.642 -14.950 2.154 1.00 23.53 C ATOM 0 H THR A 53 -4.168 -12.055 2.224 1.00 65.25 H new ATOM 0 HA THR A 53 -1.455 -12.746 1.372 1.00 45.45 H new ATOM 0 HB THR A 53 -2.734 -14.538 0.065 1.00 74.33 H new ATOM 0 HG1 THR A 53 -4.894 -14.932 0.876 1.00 72.22 H new ATOM 0 HG21 THR A 53 -3.069 -15.948 2.056 1.00 23.53 H new ATOM 0 HG22 THR A 53 -1.554 -15.019 2.153 1.00 23.53 H new ATOM 0 HG23 THR A 53 -2.976 -14.503 3.090 1.00 23.53 H new ATOM 857 N GLU A 54 -2.096 -12.604 -1.300 1.00 40.11 N ATOM 858 CA GLU A 54 -2.210 -12.110 -2.674 1.00 32.35 C ATOM 859 C GLU A 54 -3.659 -12.150 -3.162 1.00 75.55 C ATOM 860 O GLU A 54 -4.068 -11.315 -3.962 1.00 13.10 O ATOM 861 CB GLU A 54 -1.309 -12.917 -3.624 1.00 21.14 C ATOM 862 CG GLU A 54 -1.470 -14.432 -3.527 1.00 41.54 C ATOM 863 CD GLU A 54 -0.530 -15.181 -4.451 1.00 52.53 C ATOM 864 OE1 GLU A 54 0.600 -15.472 -4.040 1.00 42.23 O ATOM 865 OE2 GLU A 54 -0.920 -15.476 -5.594 1.00 74.50 O ATOM 0 H GLU A 54 -1.590 -13.486 -1.218 1.00 40.11 H new ATOM 0 HA GLU A 54 -1.878 -11.072 -2.676 1.00 32.35 H new ATOM 0 HB2 GLU A 54 -1.517 -12.609 -4.649 1.00 21.14 H new ATOM 0 HB3 GLU A 54 -0.269 -12.662 -3.419 1.00 21.14 H new ATOM 0 HG2 GLU A 54 -1.290 -14.747 -2.499 1.00 41.54 H new ATOM 0 HG3 GLU A 54 -2.499 -14.700 -3.767 1.00 41.54 H new ATOM 872 N ASN A 55 -4.424 -13.116 -2.640 1.00 71.23 N ATOM 873 CA ASN A 55 -5.835 -13.279 -2.965 1.00 63.31 C ATOM 874 C ASN A 55 -6.664 -12.164 -2.328 1.00 3.21 C ATOM 875 O ASN A 55 -7.571 -11.635 -2.960 1.00 72.04 O ATOM 876 CB ASN A 55 -6.324 -14.654 -2.469 1.00 23.14 C ATOM 877 CG ASN A 55 -7.748 -15.001 -2.897 1.00 23.14 C ATOM 878 OD1 ASN A 55 -8.148 -14.600 -4.093 1.00 64.42 O flip ATOM 879 ND2 ASN A 55 -8.473 -15.662 -2.162 1.00 1.12 N flip ATOM 0 H ASN A 55 -4.074 -13.808 -1.977 1.00 71.23 H new ATOM 0 HA ASN A 55 -5.957 -13.222 -4.047 1.00 63.31 H new ATOM 0 HB2 ASN A 55 -5.647 -15.424 -2.840 1.00 23.14 H new ATOM 0 HB3 ASN A 55 -6.267 -14.677 -1.381 1.00 23.14 H new ATOM 0 HD21 ASN A 55 -8.137 -15.957 -1.245 1.00 1.12 H new ATOM 0 HD22 ASN A 55 -9.412 -15.917 -2.467 1.00 1.12 H new ATOM 886 N GLU A 56 -6.307 -11.796 -1.091 1.00 41.21 N ATOM 887 CA GLU A 56 -7.020 -10.756 -0.343 1.00 54.54 C ATOM 888 C GLU A 56 -6.894 -9.381 -0.983 1.00 4.12 C ATOM 889 O GLU A 56 -7.875 -8.645 -1.051 1.00 5.31 O ATOM 890 CB GLU A 56 -6.516 -10.680 1.093 1.00 51.35 C ATOM 891 CG GLU A 56 -6.892 -11.875 1.940 1.00 40.52 C ATOM 892 CD GLU A 56 -8.387 -12.040 2.079 1.00 64.53 C ATOM 893 OE1 GLU A 56 -8.999 -11.278 2.855 1.00 12.42 O ATOM 894 OE2 GLU A 56 -8.955 -12.938 1.429 1.00 11.33 O ATOM 0 H GLU A 56 -5.523 -12.207 -0.585 1.00 41.21 H new ATOM 0 HA GLU A 56 -8.072 -11.041 -0.357 1.00 54.54 H new ATOM 0 HB2 GLU A 56 -5.430 -10.583 1.082 1.00 51.35 H new ATOM 0 HB3 GLU A 56 -6.912 -9.778 1.559 1.00 51.35 H new ATOM 0 HG2 GLU A 56 -6.470 -12.777 1.497 1.00 40.52 H new ATOM 0 HG3 GLU A 56 -6.448 -11.768 2.930 1.00 40.52 H new ATOM 901 N TYR A 57 -5.690 -9.037 -1.453 1.00 14.31 N ATOM 902 CA TYR A 57 -5.470 -7.754 -2.119 1.00 14.04 C ATOM 903 C TYR A 57 -6.041 -7.763 -3.547 1.00 22.34 C ATOM 904 O TYR A 57 -6.406 -6.716 -4.063 1.00 3.40 O ATOM 905 CB TYR A 57 -3.977 -7.373 -2.131 1.00 73.12 C ATOM 906 CG TYR A 57 -3.703 -5.993 -2.721 1.00 1.20 C ATOM 907 CD1 TYR A 57 -3.930 -4.840 -1.982 1.00 71.14 C ATOM 908 CD2 TYR A 57 -3.260 -5.845 -4.036 1.00 11.22 C ATOM 909 CE1 TYR A 57 -3.729 -3.589 -2.531 1.00 3.53 C ATOM 910 CE2 TYR A 57 -3.049 -4.598 -4.588 1.00 33.11 C ATOM 911 CZ TYR A 57 -3.288 -3.475 -3.836 1.00 33.33 C ATOM 912 OH TYR A 57 -3.098 -2.233 -4.394 1.00 73.05 O ATOM 0 H TYR A 57 -4.860 -9.626 -1.384 1.00 14.31 H new ATOM 0 HA TYR A 57 -6.003 -6.996 -1.546 1.00 14.04 H new ATOM 0 HB2 TYR A 57 -3.594 -7.405 -1.111 1.00 73.12 H new ATOM 0 HB3 TYR A 57 -3.425 -8.119 -2.702 1.00 73.12 H new ATOM 0 HD1 TYR A 57 -4.270 -4.923 -0.960 1.00 71.14 H new ATOM 0 HD2 TYR A 57 -3.078 -6.725 -4.635 1.00 11.22 H new ATOM 0 HE1 TYR A 57 -3.916 -2.703 -1.943 1.00 3.53 H new ATOM 0 HE2 TYR A 57 -2.698 -4.506 -5.605 1.00 33.11 H new ATOM 0 HH TYR A 57 -2.785 -2.334 -5.317 1.00 73.05 H new ATOM 922 N ALA A 58 -6.141 -8.939 -4.174 1.00 40.30 N ATOM 923 CA ALA A 58 -6.733 -9.050 -5.513 1.00 43.20 C ATOM 924 C ALA A 58 -8.244 -8.800 -5.477 1.00 23.34 C ATOM 925 O ALA A 58 -8.817 -8.314 -6.451 1.00 31.35 O ATOM 926 CB ALA A 58 -6.435 -10.406 -6.122 1.00 70.50 C ATOM 0 H ALA A 58 -5.822 -9.824 -3.779 1.00 40.30 H new ATOM 0 HA ALA A 58 -6.280 -8.281 -6.139 1.00 43.20 H new ATOM 0 HB1 ALA A 58 -6.883 -10.466 -7.114 1.00 70.50 H new ATOM 0 HB2 ALA A 58 -5.356 -10.539 -6.203 1.00 70.50 H new ATOM 0 HB3 ALA A 58 -6.851 -11.189 -5.488 1.00 70.50 H new ATOM 932 N GLU A 59 -8.870 -9.121 -4.335 1.00 65.01 N ATOM 933 CA GLU A 59 -10.284 -8.822 -4.094 1.00 24.43 C ATOM 934 C GLU A 59 -10.519 -7.321 -3.864 1.00 33.34 C ATOM 935 O GLU A 59 -11.629 -6.824 -4.060 1.00 44.32 O ATOM 936 CB GLU A 59 -10.789 -9.606 -2.877 1.00 75.32 C ATOM 937 CG GLU A 59 -10.773 -11.119 -3.046 1.00 74.32 C ATOM 938 CD GLU A 59 -11.729 -11.607 -4.111 1.00 42.11 C ATOM 939 OE1 GLU A 59 -12.929 -11.768 -3.812 1.00 34.33 O ATOM 940 OE2 GLU A 59 -11.291 -11.834 -5.253 1.00 13.21 O ATOM 0 H GLU A 59 -8.410 -9.593 -3.557 1.00 65.01 H new ATOM 0 HA GLU A 59 -10.836 -9.121 -4.985 1.00 24.43 H new ATOM 0 HB2 GLU A 59 -10.178 -9.344 -2.013 1.00 75.32 H new ATOM 0 HB3 GLU A 59 -11.808 -9.289 -2.655 1.00 75.32 H new ATOM 0 HG2 GLU A 59 -9.762 -11.440 -3.299 1.00 74.32 H new ATOM 0 HG3 GLU A 59 -11.028 -11.588 -2.095 1.00 74.32 H new ATOM 947 N LEU A 60 -9.472 -6.612 -3.437 1.00 71.31 N ATOM 948 CA LEU A 60 -9.559 -5.186 -3.127 1.00 24.40 C ATOM 949 C LEU A 60 -9.167 -4.319 -4.325 1.00 4.31 C ATOM 950 O LEU A 60 -10.029 -3.663 -4.918 1.00 35.41 O ATOM 951 CB LEU A 60 -8.653 -4.853 -1.928 1.00 32.02 C ATOM 952 CG LEU A 60 -8.933 -5.620 -0.628 1.00 63.13 C ATOM 953 CD1 LEU A 60 -7.886 -5.279 0.420 1.00 3.42 C ATOM 954 CD2 LEU A 60 -10.322 -5.309 -0.096 1.00 24.42 C ATOM 0 H LEU A 60 -8.543 -7.010 -3.297 1.00 71.31 H new ATOM 0 HA LEU A 60 -10.597 -4.965 -2.879 1.00 24.40 H new ATOM 0 HB2 LEU A 60 -7.619 -5.039 -2.219 1.00 32.02 H new ATOM 0 HB3 LEU A 60 -8.739 -3.786 -1.721 1.00 32.02 H new ATOM 0 HG LEU A 60 -8.884 -6.686 -0.849 1.00 63.13 H new ATOM 0 HD11 LEU A 60 -8.096 -5.830 1.337 1.00 3.42 H new ATOM 0 HD12 LEU A 60 -6.898 -5.554 0.050 1.00 3.42 H new ATOM 0 HD13 LEU A 60 -7.912 -4.209 0.625 1.00 3.42 H new ATOM 0 HD21 LEU A 60 -10.492 -5.866 0.825 1.00 24.42 H new ATOM 0 HD22 LEU A 60 -10.404 -4.241 0.106 1.00 24.42 H new ATOM 0 HD23 LEU A 60 -11.068 -5.596 -0.837 1.00 24.42 H new ATOM 966 N ALA A 61 -7.860 -4.357 -4.670 1.00 54.01 N ATOM 967 CA ALA A 61 -7.235 -3.494 -5.686 1.00 72.24 C ATOM 968 C ALA A 61 -7.491 -2.009 -5.371 1.00 43.33 C ATOM 969 O ALA A 61 -7.337 -1.585 -4.218 1.00 51.12 O ATOM 970 CB ALA A 61 -7.692 -3.897 -7.096 1.00 64.14 C ATOM 0 H ALA A 61 -7.200 -5.004 -4.238 1.00 54.01 H new ATOM 0 HA ALA A 61 -6.155 -3.635 -5.658 1.00 72.24 H new ATOM 0 HB1 ALA A 61 -7.219 -3.247 -7.832 1.00 64.14 H new ATOM 0 HB2 ALA A 61 -7.407 -4.931 -7.289 1.00 64.14 H new ATOM 0 HB3 ALA A 61 -8.775 -3.799 -7.169 1.00 64.14 H new ATOM 976 N ILE A 62 -7.863 -1.215 -6.372 1.00 71.43 N ATOM 977 CA ILE A 62 -8.272 0.160 -6.129 1.00 53.12 C ATOM 978 C ILE A 62 -9.791 0.194 -6.064 1.00 74.52 C ATOM 979 O ILE A 62 -10.471 0.160 -7.091 1.00 22.21 O ATOM 980 CB ILE A 62 -7.740 1.148 -7.209 1.00 64.44 C ATOM 981 CG1 ILE A 62 -6.219 0.991 -7.410 1.00 64.02 C ATOM 982 CG2 ILE A 62 -8.077 2.596 -6.845 1.00 34.44 C ATOM 983 CD1 ILE A 62 -5.388 1.137 -6.148 1.00 32.21 C ATOM 0 H ILE A 62 -7.889 -1.500 -7.351 1.00 71.43 H new ATOM 0 HA ILE A 62 -7.838 0.492 -5.186 1.00 53.12 H new ATOM 0 HB ILE A 62 -8.237 0.902 -8.147 1.00 64.44 H new ATOM 0 HG12 ILE A 62 -6.024 0.010 -7.844 1.00 64.02 H new ATOM 0 HG13 ILE A 62 -5.885 1.733 -8.135 1.00 64.02 H new ATOM 0 HG21 ILE A 62 -7.694 3.264 -7.616 1.00 34.44 H new ATOM 0 HG22 ILE A 62 -9.158 2.710 -6.771 1.00 34.44 H new ATOM 0 HG23 ILE A 62 -7.619 2.847 -5.888 1.00 34.44 H new ATOM 0 HD11 ILE A 62 -4.333 1.011 -6.391 1.00 32.21 H new ATOM 0 HD12 ILE A 62 -5.546 2.127 -5.721 1.00 32.21 H new ATOM 0 HD13 ILE A 62 -5.688 0.378 -5.425 1.00 32.21 H new ATOM 995 N PHE A 63 -10.307 0.178 -4.843 1.00 24.11 N ATOM 996 CA PHE A 63 -11.749 0.108 -4.611 1.00 1.11 C ATOM 997 C PHE A 63 -12.270 1.354 -3.882 1.00 71.21 C ATOM 998 O PHE A 63 -13.482 1.553 -3.762 1.00 42.54 O ATOM 999 CB PHE A 63 -12.098 -1.174 -3.823 1.00 13.30 C ATOM 1000 CG PHE A 63 -11.619 -1.217 -2.383 1.00 42.45 C ATOM 1001 CD1 PHE A 63 -10.293 -1.466 -2.074 1.00 53.21 C ATOM 1002 CD2 PHE A 63 -12.513 -1.008 -1.342 1.00 64.44 C ATOM 1003 CE1 PHE A 63 -9.870 -1.508 -0.762 1.00 11.23 C ATOM 1004 CE2 PHE A 63 -12.094 -1.051 -0.030 1.00 2.51 C ATOM 1005 CZ PHE A 63 -10.772 -1.300 0.260 1.00 71.22 C ATOM 0 H PHE A 63 -9.747 0.213 -3.991 1.00 24.11 H new ATOM 0 HA PHE A 63 -12.243 0.073 -5.582 1.00 1.11 H new ATOM 0 HB2 PHE A 63 -13.181 -1.298 -3.829 1.00 13.30 H new ATOM 0 HB3 PHE A 63 -11.676 -2.029 -4.352 1.00 13.30 H new ATOM 0 HD1 PHE A 63 -9.581 -1.629 -2.870 1.00 53.21 H new ATOM 0 HD2 PHE A 63 -13.551 -0.809 -1.563 1.00 64.44 H new ATOM 0 HE1 PHE A 63 -8.832 -1.704 -0.535 1.00 11.23 H new ATOM 0 HE2 PHE A 63 -12.802 -0.890 0.769 1.00 2.51 H new ATOM 0 HZ PHE A 63 -10.441 -1.332 1.288 1.00 71.22 H new ATOM 1015 N ALA A 64 -11.346 2.189 -3.403 1.00 21.10 N ATOM 1016 CA ALA A 64 -11.707 3.327 -2.564 1.00 40.25 C ATOM 1017 C ALA A 64 -11.179 4.653 -3.118 1.00 74.14 C ATOM 1018 O ALA A 64 -11.802 5.692 -2.929 1.00 61.44 O ATOM 1019 CB ALA A 64 -11.203 3.105 -1.144 1.00 73.22 C ATOM 0 H ALA A 64 -10.346 2.097 -3.582 1.00 21.10 H new ATOM 0 HA ALA A 64 -12.795 3.397 -2.559 1.00 40.25 H new ATOM 0 HB1 ALA A 64 -11.476 3.958 -0.523 1.00 73.22 H new ATOM 0 HB2 ALA A 64 -11.653 2.200 -0.735 1.00 73.22 H new ATOM 0 HB3 ALA A 64 -10.118 2.997 -1.156 1.00 73.22 H new ATOM 1025 N ALA A 65 -10.057 4.616 -3.839 1.00 15.33 N ATOM 1026 CA ALA A 65 -9.403 5.843 -4.314 1.00 13.13 C ATOM 1027 C ALA A 65 -9.903 6.290 -5.686 1.00 41.14 C ATOM 1028 O ALA A 65 -9.273 7.111 -6.357 1.00 73.13 O ATOM 1029 CB ALA A 65 -7.911 5.638 -4.355 1.00 24.12 C ATOM 0 H ALA A 65 -9.581 3.755 -4.108 1.00 15.33 H new ATOM 0 HA ALA A 65 -9.657 6.636 -3.610 1.00 13.13 H new ATOM 0 HB1 ALA A 65 -7.428 6.549 -4.708 1.00 24.12 H new ATOM 0 HB2 ALA A 65 -7.549 5.399 -3.355 1.00 24.12 H new ATOM 0 HB3 ALA A 65 -7.675 4.817 -5.032 1.00 24.12 H new