USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 381 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 16 GLN : amide:sc= -3.27! K(o=-1.4!,f=0.72) USER MOD Set 1.2: A 24 THR OG1 : rot 75:sc= 1.88 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot -151:sc= 1.25 USER MOD Single : A 18 LYS NZ :NH3+ -128:sc= -0.0504 (180deg=-0.34) USER MOD Single : A 19 SER OG : rot -86:sc= 1.29 USER MOD Single : A 25 MET CE :methyl 144:sc= 0 (180deg=-1.27) USER MOD Single : A 26 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0321) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 152:sc= 0.0554 USER MOD Single : A 35 ASN : amide:sc= -3.96! K(o=-4!,f=-2.6) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -27:sc= 0.585 USER MOD Single : A 38 ASN : amide:sc= 0.682 K(o=0.68,f=-1.7!) USER MOD Single : A 39 LYS NZ :NH3+ -167:sc= -0.0289 (180deg=-0.252) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -1.96 X(o=-2,f=-2.3) USER MOD Single : A 50 GLN : amide:sc= 1.07 K(o=1.1,f=-1.3!) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ -172:sc=-0.000673 (180deg=-0.104) USER MOD Single : A 60 LYS NZ :NH3+ -116:sc= 0.0223 (180deg=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 94 N LEU A 8 -9.036 1.353 -0.465 1.00 0.38 N ATOM 95 CA LEU A 8 -8.083 1.890 -1.467 1.00 0.31 C ATOM 96 C LEU A 8 -7.080 2.912 -0.897 1.00 0.29 C ATOM 97 O LEU A 8 -7.382 3.703 0.002 1.00 0.42 O ATOM 98 CB LEU A 8 -8.832 2.522 -2.648 1.00 0.33 C ATOM 99 CG LEU A 8 -9.643 1.548 -3.512 1.00 0.38 C ATOM 100 CD1 LEU A 8 -10.547 2.314 -4.465 1.00 0.78 C ATOM 101 CD2 LEU A 8 -8.718 0.624 -4.295 1.00 0.65 C ATOM 0 HA LEU A 8 -7.504 1.029 -1.800 1.00 0.31 H new ATOM 0 HB2 LEU A 8 -9.507 3.286 -2.261 1.00 0.33 H new ATOM 0 HB3 LEU A 8 -8.108 3.030 -3.285 1.00 0.33 H new ATOM 0 HG LEU A 8 -10.262 0.939 -2.852 1.00 0.38 H new ATOM 0 HD11 LEU A 8 -11.116 1.610 -5.072 1.00 0.78 H new ATOM 0 HD12 LEU A 8 -11.234 2.938 -3.893 1.00 0.78 H new ATOM 0 HD13 LEU A 8 -9.940 2.944 -5.115 1.00 0.78 H new ATOM 0 HD21 LEU A 8 -9.314 -0.059 -4.901 1.00 0.65 H new ATOM 0 HD22 LEU A 8 -8.074 1.218 -4.944 1.00 0.65 H new ATOM 0 HD23 LEU A 8 -8.103 0.051 -3.601 1.00 0.65 H new ATOM 112 N VAL A 9 -5.873 2.893 -1.448 1.00 0.16 N ATOM 113 CA VAL A 9 -4.858 3.880 -1.103 1.00 0.14 C ATOM 114 C VAL A 9 -4.087 4.330 -2.334 1.00 0.12 C ATOM 115 O VAL A 9 -3.959 3.595 -3.312 1.00 0.15 O ATOM 116 CB VAL A 9 -3.856 3.375 -0.042 1.00 0.15 C ATOM 117 CG1 VAL A 9 -4.474 3.405 1.351 1.00 0.19 C ATOM 118 CG2 VAL A 9 -3.371 1.976 -0.386 1.00 0.15 C ATOM 0 H VAL A 9 -5.573 2.203 -2.137 1.00 0.16 H new ATOM 0 HA VAL A 9 -5.404 4.722 -0.676 1.00 0.14 H new ATOM 0 HB VAL A 9 -2.997 4.045 -0.043 1.00 0.15 H new ATOM 0 HG11 VAL A 9 -3.747 3.044 2.079 1.00 0.19 H new ATOM 0 HG12 VAL A 9 -4.761 4.427 1.600 1.00 0.19 H new ATOM 0 HG13 VAL A 9 -5.356 2.765 1.371 1.00 0.19 H new ATOM 0 HG21 VAL A 9 -2.666 1.638 0.374 1.00 0.15 H new ATOM 0 HG22 VAL A 9 -4.221 1.295 -0.421 1.00 0.15 H new ATOM 0 HG23 VAL A 9 -2.878 1.991 -1.358 1.00 0.15 H new ATOM 128 N LEU A 10 -3.593 5.551 -2.276 1.00 0.11 N ATOM 129 CA LEU A 10 -2.836 6.135 -3.366 1.00 0.10 C ATOM 130 C LEU A 10 -1.367 6.276 -2.975 1.00 0.08 C ATOM 131 O LEU A 10 -1.048 6.867 -1.943 1.00 0.10 O ATOM 132 CB LEU A 10 -3.442 7.497 -3.727 1.00 0.12 C ATOM 133 CG LEU A 10 -2.493 8.497 -4.383 1.00 0.13 C ATOM 134 CD1 LEU A 10 -2.199 8.097 -5.817 1.00 0.16 C ATOM 135 CD2 LEU A 10 -3.068 9.904 -4.323 1.00 0.17 C ATOM 0 H LEU A 10 -3.705 6.167 -1.471 1.00 0.11 H new ATOM 0 HA LEU A 10 -2.887 5.483 -4.238 1.00 0.10 H new ATOM 0 HB2 LEU A 10 -4.285 7.331 -4.398 1.00 0.12 H new ATOM 0 HB3 LEU A 10 -3.842 7.947 -2.818 1.00 0.12 H new ATOM 0 HG LEU A 10 -1.554 8.490 -3.829 1.00 0.13 H new ATOM 0 HD11 LEU A 10 -1.521 8.823 -6.266 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -1.736 7.110 -5.832 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -3.129 8.070 -6.385 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -2.376 10.600 -4.796 1.00 0.17 H new ATOM 0 HD22 LEU A 10 -4.023 9.929 -4.847 1.00 0.17 H new ATOM 0 HD23 LEU A 10 -3.218 10.192 -3.282 1.00 0.17 H new ATOM 146 N ALA A 11 -0.481 5.713 -3.788 1.00 0.07 N ATOM 147 CA ALA A 11 0.950 5.808 -3.539 1.00 0.08 C ATOM 148 C ALA A 11 1.453 7.227 -3.802 1.00 0.08 C ATOM 149 O ALA A 11 1.460 7.687 -4.947 1.00 0.10 O ATOM 150 CB ALA A 11 1.697 4.802 -4.404 1.00 0.10 C ATOM 0 H ALA A 11 -0.730 5.186 -4.625 1.00 0.07 H new ATOM 0 HA ALA A 11 1.138 5.575 -2.491 1.00 0.08 H new ATOM 0 HB1 ALA A 11 2.767 4.880 -4.211 1.00 0.10 H new ATOM 0 HB2 ALA A 11 1.358 3.794 -4.165 1.00 0.10 H new ATOM 0 HB3 ALA A 11 1.502 5.011 -5.456 1.00 0.10 H new ATOM 156 N LEU A 12 1.860 7.920 -2.741 1.00 0.11 N ATOM 157 CA LEU A 12 2.351 9.294 -2.868 1.00 0.11 C ATOM 158 C LEU A 12 3.817 9.298 -3.247 1.00 0.11 C ATOM 159 O LEU A 12 4.270 10.132 -4.029 1.00 0.11 O ATOM 160 CB LEU A 12 2.204 10.058 -1.553 1.00 0.15 C ATOM 161 CG LEU A 12 0.811 10.061 -0.934 1.00 0.13 C ATOM 162 CD1 LEU A 12 0.859 10.755 0.417 1.00 0.14 C ATOM 163 CD2 LEU A 12 -0.188 10.745 -1.859 1.00 0.15 C ATOM 0 H LEU A 12 1.861 7.557 -1.788 1.00 0.11 H new ATOM 0 HA LEU A 12 1.755 9.778 -3.642 1.00 0.11 H new ATOM 0 HB2 LEU A 12 2.900 9.634 -0.830 1.00 0.15 H new ATOM 0 HB3 LEU A 12 2.508 11.091 -1.720 1.00 0.15 H new ATOM 0 HG LEU A 12 0.481 9.032 -0.793 1.00 0.13 H new ATOM 0 HD11 LEU A 12 -0.137 10.758 0.860 1.00 0.14 H new ATOM 0 HD12 LEU A 12 1.548 10.224 1.074 1.00 0.14 H new ATOM 0 HD13 LEU A 12 1.201 11.782 0.287 1.00 0.14 H new ATOM 0 HD21 LEU A 12 -1.176 10.736 -1.398 1.00 0.15 H new ATOM 0 HD22 LEU A 12 0.123 11.775 -2.032 1.00 0.15 H new ATOM 0 HD23 LEU A 12 -0.227 10.213 -2.810 1.00 0.15 H new ATOM 174 N TYR A 13 4.555 8.361 -2.677 1.00 0.14 N ATOM 175 CA TYR A 13 5.992 8.297 -2.867 1.00 0.13 C ATOM 176 C TYR A 13 6.363 6.960 -3.485 1.00 0.15 C ATOM 177 O TYR A 13 5.624 5.984 -3.350 1.00 0.21 O ATOM 178 CB TYR A 13 6.725 8.453 -1.525 1.00 0.15 C ATOM 179 CG TYR A 13 6.159 9.505 -0.587 1.00 0.17 C ATOM 180 CD1 TYR A 13 5.766 10.739 -1.087 1.00 0.20 C ATOM 181 CD2 TYR A 13 5.988 9.269 0.774 1.00 0.21 C ATOM 182 CE1 TYR A 13 5.230 11.706 -0.265 1.00 0.23 C ATOM 183 CE2 TYR A 13 5.447 10.233 1.602 1.00 0.25 C ATOM 184 CZ TYR A 13 5.169 11.411 1.178 1.00 0.24 C ATOM 185 OH TYR A 13 4.525 12.406 1.896 1.00 0.28 O ATOM 0 H TYR A 13 4.178 7.629 -2.075 1.00 0.14 H new ATOM 0 HA TYR A 13 6.290 9.111 -3.528 1.00 0.13 H new ATOM 0 HB2 TYR A 13 6.715 7.491 -1.012 1.00 0.15 H new ATOM 0 HB3 TYR A 13 7.768 8.696 -1.727 1.00 0.15 H new ATOM 0 HD1 TYR A 13 5.883 10.945 -2.141 1.00 0.20 H new ATOM 0 HD2 TYR A 13 6.283 8.317 1.189 1.00 0.21 H new ATOM 0 HE1 TYR A 13 4.869 12.643 -0.662 1.00 0.23 H new ATOM 0 HE2 TYR A 13 5.253 9.988 2.636 1.00 0.25 H new ATOM 0 HH TYR A 13 4.508 12.165 2.846 1.00 0.28 H new ATOM 194 N ASP A 14 7.496 6.912 -4.169 1.00 0.15 N ATOM 195 CA ASP A 14 8.001 5.658 -4.694 1.00 0.17 C ATOM 196 C ASP A 14 8.630 4.856 -3.563 1.00 0.15 C ATOM 197 O ASP A 14 9.386 5.394 -2.749 1.00 0.27 O ATOM 198 CB ASP A 14 9.014 5.905 -5.816 1.00 0.24 C ATOM 199 CG ASP A 14 10.257 6.631 -5.346 1.00 0.78 C ATOM 200 OD1 ASP A 14 10.162 7.837 -5.041 1.00 0.97 O ATOM 201 OD2 ASP A 14 11.337 6.002 -5.285 1.00 1.47 O ATOM 0 H ASP A 14 8.079 7.724 -4.372 1.00 0.15 H new ATOM 0 HA ASP A 14 7.174 5.089 -5.118 1.00 0.17 H new ATOM 0 HB2 ASP A 14 9.303 4.949 -6.254 1.00 0.24 H new ATOM 0 HB3 ASP A 14 8.538 6.486 -6.606 1.00 0.24 H new ATOM 205 N TYR A 15 8.302 3.581 -3.497 1.00 0.10 N ATOM 206 CA TYR A 15 8.749 2.748 -2.399 1.00 0.10 C ATOM 207 C TYR A 15 9.385 1.472 -2.912 1.00 0.11 C ATOM 208 O TYR A 15 8.766 0.713 -3.660 1.00 0.18 O ATOM 209 CB TYR A 15 7.579 2.402 -1.480 1.00 0.10 C ATOM 210 CG TYR A 15 7.996 1.706 -0.207 1.00 0.12 C ATOM 211 CD1 TYR A 15 8.710 2.373 0.780 1.00 0.16 C ATOM 212 CD2 TYR A 15 7.667 0.378 0.007 1.00 0.14 C ATOM 213 CE1 TYR A 15 9.089 1.730 1.941 1.00 0.19 C ATOM 214 CE2 TYR A 15 8.041 -0.272 1.162 1.00 0.17 C ATOM 215 CZ TYR A 15 8.770 0.449 2.145 1.00 0.19 C ATOM 216 OH TYR A 15 9.133 -0.247 3.276 1.00 0.22 O ATOM 0 H TYR A 15 7.728 3.100 -4.190 1.00 0.10 H new ATOM 0 HA TYR A 15 9.494 3.310 -1.836 1.00 0.10 H new ATOM 0 HB2 TYR A 15 7.045 3.317 -1.226 1.00 0.10 H new ATOM 0 HB3 TYR A 15 6.879 1.764 -2.021 1.00 0.10 H new ATOM 0 HD1 TYR A 15 8.973 3.411 0.637 1.00 0.16 H new ATOM 0 HD2 TYR A 15 7.107 -0.158 -0.745 1.00 0.14 H new ATOM 0 HE1 TYR A 15 9.649 2.268 2.692 1.00 0.19 H new ATOM 0 HE2 TYR A 15 7.785 -1.310 1.317 1.00 0.17 H new ATOM 0 HH TYR A 15 9.230 -1.198 3.058 1.00 0.22 H new ATOM 225 N GLN A 16 10.620 1.243 -2.514 1.00 0.17 N ATOM 226 CA GLN A 16 11.297 0.009 -2.838 1.00 0.19 C ATOM 227 C GLN A 16 11.384 -0.874 -1.603 1.00 0.19 C ATOM 228 O GLN A 16 12.046 -0.531 -0.621 1.00 0.24 O ATOM 229 CB GLN A 16 12.690 0.286 -3.411 1.00 0.25 C ATOM 230 CG GLN A 16 13.415 -0.964 -3.892 1.00 0.78 C ATOM 231 CD GLN A 16 12.564 -1.807 -4.826 1.00 0.50 C ATOM 232 OE1 GLN A 16 12.592 -1.629 -6.044 1.00 0.50 O ATOM 233 NE2 GLN A 16 11.801 -2.736 -4.265 1.00 0.45 N ATOM 0 H GLN A 16 11.175 1.899 -1.964 1.00 0.17 H new ATOM 0 HA GLN A 16 10.723 -0.515 -3.602 1.00 0.19 H new ATOM 0 HB2 GLN A 16 12.598 0.985 -4.243 1.00 0.25 H new ATOM 0 HB3 GLN A 16 13.296 0.776 -2.649 1.00 0.25 H new ATOM 0 HG2 GLN A 16 14.332 -0.674 -4.404 1.00 0.78 H new ATOM 0 HG3 GLN A 16 13.707 -1.565 -3.031 1.00 0.78 H new ATOM 0 HE21 GLN A 16 11.804 -2.855 -3.252 1.00 0.45 H new ATOM 0 HE22 GLN A 16 11.212 -3.332 -4.847 1.00 0.45 H new ATOM 240 N GLU A 17 10.664 -1.988 -1.649 1.00 0.19 N ATOM 241 CA GLU A 17 10.699 -2.992 -0.592 1.00 0.21 C ATOM 242 C GLU A 17 12.133 -3.414 -0.270 1.00 0.29 C ATOM 243 O GLU A 17 12.992 -3.460 -1.152 1.00 0.33 O ATOM 244 CB GLU A 17 9.889 -4.218 -1.027 1.00 0.20 C ATOM 245 CG GLU A 17 10.495 -4.962 -2.206 1.00 0.24 C ATOM 246 CD GLU A 17 9.583 -6.030 -2.765 1.00 0.28 C ATOM 247 OE1 GLU A 17 8.635 -5.678 -3.497 1.00 0.41 O ATOM 248 OE2 GLU A 17 9.825 -7.226 -2.499 1.00 0.48 O ATOM 0 H GLU A 17 10.039 -2.221 -2.420 1.00 0.19 H new ATOM 0 HA GLU A 17 10.265 -2.555 0.307 1.00 0.21 H new ATOM 0 HB2 GLU A 17 9.800 -4.902 -0.183 1.00 0.20 H new ATOM 0 HB3 GLU A 17 8.879 -3.902 -1.288 1.00 0.20 H new ATOM 0 HG2 GLU A 17 10.735 -4.248 -2.994 1.00 0.24 H new ATOM 0 HG3 GLU A 17 11.434 -5.420 -1.895 1.00 0.24 H new ATOM 253 N LYS A 18 12.388 -3.694 1.001 1.00 0.35 N ATOM 254 CA LYS A 18 13.669 -4.250 1.416 1.00 0.46 C ATOM 255 C LYS A 18 13.496 -5.715 1.795 1.00 0.44 C ATOM 256 O LYS A 18 14.409 -6.344 2.331 1.00 0.57 O ATOM 257 CB LYS A 18 14.263 -3.467 2.600 1.00 0.58 C ATOM 258 CG LYS A 18 14.722 -2.052 2.263 1.00 1.30 C ATOM 259 CD LYS A 18 15.057 -1.265 3.518 1.00 1.26 C ATOM 260 CE LYS A 18 15.651 0.096 3.188 1.00 2.20 C ATOM 261 NZ LYS A 18 16.942 -0.027 2.462 1.00 3.04 N ATOM 0 H LYS A 18 11.725 -3.545 1.762 1.00 0.35 H new ATOM 0 HA LYS A 18 14.362 -4.169 0.579 1.00 0.46 H new ATOM 0 HB2 LYS A 18 13.517 -3.413 3.393 1.00 0.58 H new ATOM 0 HB3 LYS A 18 15.111 -4.024 2.998 1.00 0.58 H new ATOM 0 HG2 LYS A 18 15.597 -2.096 1.615 1.00 1.30 H new ATOM 0 HG3 LYS A 18 13.939 -1.537 1.707 1.00 1.30 H new ATOM 0 HD2 LYS A 18 14.155 -1.133 4.116 1.00 1.26 H new ATOM 0 HD3 LYS A 18 15.762 -1.832 4.126 1.00 1.26 H new ATOM 0 HE2 LYS A 18 14.945 0.663 2.581 1.00 2.20 H new ATOM 0 HE3 LYS A 18 15.804 0.659 4.109 1.00 2.20 H new ATOM 0 HZ1 LYS A 18 17.666 0.544 2.943 1.00 3.04 H new ATOM 0 HZ2 LYS A 18 17.239 -1.024 2.448 1.00 3.04 H new ATOM 0 HZ3 LYS A 18 16.825 0.313 1.486 1.00 3.04 H new ATOM 271 N SER A 19 12.317 -6.246 1.508 1.00 0.39 N ATOM 272 CA SER A 19 11.993 -7.630 1.801 1.00 0.40 C ATOM 273 C SER A 19 10.699 -8.002 1.079 1.00 0.36 C ATOM 274 O SER A 19 9.871 -7.130 0.833 1.00 0.29 O ATOM 275 CB SER A 19 11.850 -7.824 3.319 1.00 0.42 C ATOM 276 OG SER A 19 10.716 -7.138 3.831 1.00 0.85 O ATOM 0 H SER A 19 11.559 -5.727 1.065 1.00 0.39 H new ATOM 0 HA SER A 19 12.793 -8.282 1.451 1.00 0.40 H new ATOM 0 HB2 SER A 19 11.764 -8.887 3.544 1.00 0.42 H new ATOM 0 HB3 SER A 19 12.749 -7.464 3.818 1.00 0.42 H new ATOM 0 HG SER A 19 10.960 -6.212 4.038 1.00 0.85 H new ATOM 281 N PRO A 20 10.514 -9.282 0.707 1.00 0.45 N ATOM 282 CA PRO A 20 9.293 -9.745 0.022 1.00 0.48 C ATOM 283 C PRO A 20 8.027 -9.576 0.865 1.00 0.42 C ATOM 284 O PRO A 20 6.914 -9.724 0.362 1.00 0.66 O ATOM 285 CB PRO A 20 9.564 -11.230 -0.245 1.00 0.62 C ATOM 286 CG PRO A 20 10.641 -11.603 0.712 1.00 0.63 C ATOM 287 CD PRO A 20 11.488 -10.375 0.875 1.00 0.56 C ATOM 0 HA PRO A 20 9.103 -9.162 -0.879 1.00 0.48 H new ATOM 0 HB2 PRO A 20 8.668 -11.830 -0.084 1.00 0.62 H new ATOM 0 HB3 PRO A 20 9.877 -11.395 -1.276 1.00 0.62 H new ATOM 0 HG2 PRO A 20 10.223 -11.919 1.668 1.00 0.63 H new ATOM 0 HG3 PRO A 20 11.231 -12.437 0.331 1.00 0.63 H new ATOM 0 HD2 PRO A 20 11.968 -10.342 1.853 1.00 0.56 H new ATOM 0 HD3 PRO A 20 12.281 -10.329 0.129 1.00 0.56 H new ATOM 292 N ALA A 21 8.201 -9.280 2.150 1.00 0.28 N ATOM 293 CA ALA A 21 7.071 -8.980 3.024 1.00 0.24 C ATOM 294 C ALA A 21 6.579 -7.562 2.759 1.00 0.20 C ATOM 295 O ALA A 21 5.459 -7.198 3.112 1.00 0.28 O ATOM 296 CB ALA A 21 7.458 -9.149 4.485 1.00 0.27 C ATOM 0 H ALA A 21 9.111 -9.241 2.608 1.00 0.28 H new ATOM 0 HA ALA A 21 6.265 -9.681 2.809 1.00 0.24 H new ATOM 0 HB1 ALA A 21 6.600 -8.920 5.117 1.00 0.27 H new ATOM 0 HB2 ALA A 21 7.775 -10.177 4.661 1.00 0.27 H new ATOM 0 HB3 ALA A 21 8.277 -8.471 4.725 1.00 0.27 H new ATOM 302 N GLU A 22 7.443 -6.774 2.142 1.00 0.13 N ATOM 303 CA GLU A 22 7.097 -5.446 1.669 1.00 0.13 C ATOM 304 C GLU A 22 6.708 -5.541 0.205 1.00 0.16 C ATOM 305 O GLU A 22 6.810 -6.613 -0.397 1.00 0.26 O ATOM 306 CB GLU A 22 8.291 -4.507 1.809 1.00 0.15 C ATOM 307 CG GLU A 22 8.657 -4.164 3.233 1.00 0.19 C ATOM 308 CD GLU A 22 10.091 -3.683 3.347 1.00 0.26 C ATOM 309 OE1 GLU A 22 10.366 -2.504 3.033 1.00 0.29 O ATOM 310 OE2 GLU A 22 10.959 -4.494 3.730 1.00 0.47 O ATOM 0 H GLU A 22 8.410 -7.040 1.954 1.00 0.13 H new ATOM 0 HA GLU A 22 6.270 -5.054 2.261 1.00 0.13 H new ATOM 0 HB2 GLU A 22 9.155 -4.964 1.326 1.00 0.15 H new ATOM 0 HB3 GLU A 22 8.076 -3.584 1.271 1.00 0.15 H new ATOM 0 HG2 GLU A 22 7.984 -3.391 3.605 1.00 0.19 H new ATOM 0 HG3 GLU A 22 8.517 -5.041 3.865 1.00 0.19 H new ATOM 315 N VAL A 23 6.261 -4.442 -0.377 1.00 0.15 N ATOM 316 CA VAL A 23 6.003 -4.437 -1.812 1.00 0.20 C ATOM 317 C VAL A 23 6.628 -3.219 -2.483 1.00 0.16 C ATOM 318 O VAL A 23 6.759 -2.149 -1.883 1.00 0.19 O ATOM 319 CB VAL A 23 4.492 -4.494 -2.162 1.00 0.35 C ATOM 320 CG1 VAL A 23 3.749 -5.417 -1.226 1.00 1.19 C ATOM 321 CG2 VAL A 23 3.863 -3.118 -2.163 1.00 0.96 C ATOM 0 H VAL A 23 6.072 -3.562 0.103 1.00 0.15 H new ATOM 0 HA VAL A 23 6.467 -5.347 -2.194 1.00 0.20 H new ATOM 0 HB VAL A 23 4.413 -4.895 -3.173 1.00 0.35 H new ATOM 0 HG11 VAL A 23 2.693 -5.436 -1.496 1.00 1.19 H new ATOM 0 HG12 VAL A 23 4.162 -6.423 -1.303 1.00 1.19 H new ATOM 0 HG13 VAL A 23 3.855 -5.059 -0.202 1.00 1.19 H new ATOM 0 HG21 VAL A 23 2.805 -3.202 -2.413 1.00 0.96 H new ATOM 0 HG22 VAL A 23 3.968 -2.669 -1.175 1.00 0.96 H new ATOM 0 HG23 VAL A 23 4.362 -2.491 -2.902 1.00 0.96 H new ATOM 331 N THR A 24 7.051 -3.418 -3.718 1.00 0.17 N ATOM 332 CA THR A 24 7.536 -2.341 -4.559 1.00 0.16 C ATOM 333 C THR A 24 6.361 -1.582 -5.176 1.00 0.13 C ATOM 334 O THR A 24 5.476 -2.190 -5.781 1.00 0.16 O ATOM 335 CB THR A 24 8.426 -2.901 -5.686 1.00 0.23 C ATOM 336 OG1 THR A 24 9.409 -3.793 -5.137 1.00 0.29 O ATOM 337 CG2 THR A 24 9.123 -1.778 -6.440 1.00 0.24 C ATOM 0 H THR A 24 7.068 -4.334 -4.167 1.00 0.17 H new ATOM 0 HA THR A 24 8.122 -1.661 -3.940 1.00 0.16 H new ATOM 0 HB THR A 24 7.788 -3.443 -6.384 1.00 0.23 H new ATOM 0 HG1 THR A 24 8.981 -4.639 -4.890 1.00 0.29 H new ATOM 0 HG21 THR A 24 9.744 -2.201 -7.229 1.00 0.24 H new ATOM 0 HG22 THR A 24 8.376 -1.117 -6.881 1.00 0.24 H new ATOM 0 HG23 THR A 24 9.748 -1.210 -5.751 1.00 0.24 H new ATOM 345 N MET A 25 6.345 -0.267 -5.013 1.00 0.12 N ATOM 346 CA MET A 25 5.274 0.554 -5.567 1.00 0.12 C ATOM 347 C MET A 25 5.831 1.874 -6.090 1.00 0.11 C ATOM 348 O MET A 25 6.778 2.427 -5.527 1.00 0.15 O ATOM 349 CB MET A 25 4.193 0.824 -4.510 1.00 0.12 C ATOM 350 CG MET A 25 4.617 1.815 -3.432 1.00 0.10 C ATOM 351 SD MET A 25 3.358 2.068 -2.167 1.00 0.14 S ATOM 352 CE MET A 25 4.126 3.353 -1.184 1.00 0.15 C ATOM 0 H MET A 25 7.058 0.255 -4.504 1.00 0.12 H new ATOM 0 HA MET A 25 4.822 0.008 -6.395 1.00 0.12 H new ATOM 0 HB2 MET A 25 3.300 1.203 -5.007 1.00 0.12 H new ATOM 0 HB3 MET A 25 3.919 -0.118 -4.036 1.00 0.12 H new ATOM 0 HG2 MET A 25 5.532 1.458 -2.959 1.00 0.10 H new ATOM 0 HG3 MET A 25 4.852 2.772 -3.899 1.00 0.10 H new ATOM 0 HE1 MET A 25 3.361 4.040 -0.822 1.00 0.15 H new ATOM 0 HE2 MET A 25 4.641 2.903 -0.335 1.00 0.15 H new ATOM 0 HE3 MET A 25 4.844 3.899 -1.796 1.00 0.15 H new ATOM 360 N LYS A 26 5.257 2.367 -7.173 1.00 0.14 N ATOM 361 CA LYS A 26 5.632 3.667 -7.700 1.00 0.18 C ATOM 362 C LYS A 26 4.496 4.659 -7.524 1.00 0.15 C ATOM 363 O LYS A 26 3.325 4.342 -7.761 1.00 0.17 O ATOM 364 CB LYS A 26 6.046 3.567 -9.172 1.00 0.29 C ATOM 365 CG LYS A 26 7.448 3.010 -9.381 1.00 1.03 C ATOM 366 CD LYS A 26 8.519 4.033 -9.019 1.00 0.91 C ATOM 367 CE LYS A 26 9.920 3.439 -9.080 1.00 1.19 C ATOM 368 NZ LYS A 26 10.273 2.959 -10.441 1.00 1.82 N ATOM 0 H LYS A 26 4.530 1.887 -7.704 1.00 0.14 H new ATOM 0 HA LYS A 26 6.493 4.026 -7.137 1.00 0.18 H new ATOM 0 HB2 LYS A 26 5.332 2.934 -9.698 1.00 0.29 H new ATOM 0 HB3 LYS A 26 5.988 4.557 -9.624 1.00 0.29 H new ATOM 0 HG2 LYS A 26 7.579 2.115 -8.773 1.00 1.03 H new ATOM 0 HG3 LYS A 26 7.569 2.709 -10.422 1.00 1.03 H new ATOM 0 HD2 LYS A 26 8.455 4.881 -9.700 1.00 0.91 H new ATOM 0 HD3 LYS A 26 8.331 4.415 -8.016 1.00 0.91 H new ATOM 0 HE2 LYS A 26 10.644 4.190 -8.763 1.00 1.19 H new ATOM 0 HE3 LYS A 26 9.991 2.610 -8.376 1.00 1.19 H new ATOM 0 HZ1 LYS A 26 11.258 2.626 -10.447 1.00 1.82 H new ATOM 0 HZ2 LYS A 26 9.642 2.177 -10.708 1.00 1.82 H new ATOM 0 HZ3 LYS A 26 10.166 3.738 -11.122 1.00 1.82 H new ATOM 378 N LYS A 27 4.854 5.854 -7.081 1.00 0.16 N ATOM 379 CA LYS A 27 3.878 6.889 -6.792 1.00 0.14 C ATOM 380 C LYS A 27 2.998 7.174 -8.003 1.00 0.13 C ATOM 381 O LYS A 27 3.446 7.106 -9.151 1.00 0.15 O ATOM 382 CB LYS A 27 4.561 8.174 -6.311 1.00 0.17 C ATOM 383 CG LYS A 27 5.069 9.087 -7.413 1.00 0.20 C ATOM 384 CD LYS A 27 6.479 8.732 -7.873 1.00 0.36 C ATOM 385 CE LYS A 27 6.959 9.681 -8.960 1.00 0.94 C ATOM 386 NZ LYS A 27 8.410 9.526 -9.235 1.00 1.04 N ATOM 0 H LYS A 27 5.821 6.131 -6.913 1.00 0.16 H new ATOM 0 HA LYS A 27 3.240 6.520 -5.989 1.00 0.14 H new ATOM 0 HB2 LYS A 27 3.856 8.732 -5.694 1.00 0.17 H new ATOM 0 HB3 LYS A 27 5.400 7.903 -5.670 1.00 0.17 H new ATOM 0 HG2 LYS A 27 4.390 9.034 -8.264 1.00 0.20 H new ATOM 0 HG3 LYS A 27 5.056 10.118 -7.059 1.00 0.20 H new ATOM 0 HD2 LYS A 27 7.162 8.772 -7.024 1.00 0.36 H new ATOM 0 HD3 LYS A 27 6.495 7.708 -8.247 1.00 0.36 H new ATOM 0 HE2 LYS A 27 6.395 9.498 -9.875 1.00 0.94 H new ATOM 0 HE3 LYS A 27 6.755 10.709 -8.660 1.00 0.94 H new ATOM 0 HZ1 LYS A 27 8.695 10.191 -9.982 1.00 1.04 H new ATOM 0 HZ2 LYS A 27 8.951 9.725 -8.369 1.00 1.04 H new ATOM 0 HZ3 LYS A 27 8.602 8.553 -9.547 1.00 1.04 H new ATOM 396 N GLY A 28 1.743 7.477 -7.732 1.00 0.13 N ATOM 397 CA GLY A 28 0.788 7.708 -8.793 1.00 0.15 C ATOM 398 C GLY A 28 -0.177 6.550 -8.954 1.00 0.14 C ATOM 399 O GLY A 28 -1.304 6.733 -9.415 1.00 0.21 O ATOM 0 H GLY A 28 1.364 7.568 -6.789 1.00 0.13 H new ATOM 0 HA2 GLY A 28 0.228 8.620 -8.584 1.00 0.15 H new ATOM 0 HA3 GLY A 28 1.320 7.869 -9.731 1.00 0.15 H new ATOM 403 N ASP A 29 0.258 5.354 -8.574 1.00 0.13 N ATOM 404 CA ASP A 29 -0.577 4.165 -8.709 1.00 0.14 C ATOM 405 C ASP A 29 -1.569 4.040 -7.557 1.00 0.13 C ATOM 406 O ASP A 29 -1.284 4.444 -6.427 1.00 0.20 O ATOM 407 CB ASP A 29 0.283 2.901 -8.794 1.00 0.18 C ATOM 408 CG ASP A 29 0.905 2.712 -10.164 1.00 0.52 C ATOM 409 OD1 ASP A 29 0.186 2.306 -11.103 1.00 0.77 O ATOM 410 OD2 ASP A 29 2.121 2.972 -10.313 1.00 0.87 O ATOM 0 H ASP A 29 1.179 5.182 -8.172 1.00 0.13 H new ATOM 0 HA ASP A 29 -1.142 4.273 -9.635 1.00 0.14 H new ATOM 0 HB2 ASP A 29 1.072 2.952 -8.044 1.00 0.18 H new ATOM 0 HB3 ASP A 29 -0.330 2.032 -8.554 1.00 0.18 H new ATOM 414 N ILE A 30 -2.738 3.489 -7.861 1.00 0.11 N ATOM 415 CA ILE A 30 -3.758 3.223 -6.855 1.00 0.11 C ATOM 416 C ILE A 30 -3.642 1.777 -6.401 1.00 0.11 C ATOM 417 O ILE A 30 -3.747 0.860 -7.217 1.00 0.18 O ATOM 418 CB ILE A 30 -5.185 3.461 -7.401 1.00 0.16 C ATOM 419 CG1 ILE A 30 -5.285 4.835 -8.081 1.00 0.33 C ATOM 420 CG2 ILE A 30 -6.223 3.329 -6.285 1.00 0.28 C ATOM 421 CD1 ILE A 30 -4.902 5.994 -7.190 1.00 0.30 C ATOM 0 H ILE A 30 -3.004 3.215 -8.807 1.00 0.11 H new ATOM 0 HA ILE A 30 -3.595 3.909 -6.024 1.00 0.11 H new ATOM 0 HB ILE A 30 -5.395 2.696 -8.149 1.00 0.16 H new ATOM 0 HG12 ILE A 30 -4.643 4.840 -8.962 1.00 0.33 H new ATOM 0 HG13 ILE A 30 -6.307 4.982 -8.431 1.00 0.33 H new ATOM 0 HG21 ILE A 30 -7.219 3.501 -6.693 1.00 0.28 H new ATOM 0 HG22 ILE A 30 -6.173 2.327 -5.858 1.00 0.28 H new ATOM 0 HG23 ILE A 30 -6.017 4.065 -5.508 1.00 0.28 H new ATOM 0 HD11 ILE A 30 -5.000 6.927 -7.745 1.00 0.30 H new ATOM 0 HD12 ILE A 30 -5.560 6.018 -6.321 1.00 0.30 H new ATOM 0 HD13 ILE A 30 -3.870 5.874 -6.860 1.00 0.30 H new ATOM 432 N LEU A 31 -3.417 1.567 -5.116 1.00 0.11 N ATOM 433 CA LEU A 31 -3.193 0.224 -4.608 1.00 0.11 C ATOM 434 C LEU A 31 -4.414 -0.263 -3.847 1.00 0.12 C ATOM 435 O LEU A 31 -5.226 0.534 -3.363 1.00 0.15 O ATOM 436 CB LEU A 31 -1.978 0.167 -3.678 1.00 0.12 C ATOM 437 CG LEU A 31 -0.855 1.174 -3.946 1.00 0.14 C ATOM 438 CD1 LEU A 31 0.313 0.880 -3.032 1.00 0.18 C ATOM 439 CD2 LEU A 31 -0.400 1.124 -5.395 1.00 0.14 C ATOM 0 H LEU A 31 -3.385 2.302 -4.410 1.00 0.11 H new ATOM 0 HA LEU A 31 -3.006 -0.418 -5.469 1.00 0.11 H new ATOM 0 HB2 LEU A 31 -2.326 0.311 -2.655 1.00 0.12 H new ATOM 0 HB3 LEU A 31 -1.555 -0.836 -3.733 1.00 0.12 H new ATOM 0 HG LEU A 31 -1.238 2.175 -3.749 1.00 0.14 H new ATOM 0 HD11 LEU A 31 1.113 1.596 -3.222 1.00 0.18 H new ATOM 0 HD12 LEU A 31 -0.008 0.962 -1.994 1.00 0.18 H new ATOM 0 HD13 LEU A 31 0.678 -0.130 -3.221 1.00 0.18 H new ATOM 0 HD21 LEU A 31 0.397 1.851 -5.551 1.00 0.14 H new ATOM 0 HD22 LEU A 31 -0.031 0.125 -5.626 1.00 0.14 H new ATOM 0 HD23 LEU A 31 -1.240 1.361 -6.048 1.00 0.14 H new ATOM 450 N THR A 32 -4.530 -1.571 -3.728 1.00 0.14 N ATOM 451 CA THR A 32 -5.605 -2.174 -2.969 1.00 0.17 C ATOM 452 C THR A 32 -5.239 -2.221 -1.490 1.00 0.14 C ATOM 453 O THR A 32 -4.181 -2.729 -1.130 1.00 0.16 O ATOM 454 CB THR A 32 -5.902 -3.604 -3.468 1.00 0.25 C ATOM 455 OG1 THR A 32 -6.258 -3.581 -4.856 1.00 0.37 O ATOM 456 CG2 THR A 32 -7.025 -4.230 -2.665 1.00 0.28 C ATOM 0 H THR A 32 -3.887 -2.240 -4.151 1.00 0.14 H new ATOM 0 HA THR A 32 -6.497 -1.563 -3.107 1.00 0.17 H new ATOM 0 HB THR A 32 -5.001 -4.203 -3.337 1.00 0.25 H new ATOM 0 HG1 THR A 32 -6.011 -4.434 -5.271 1.00 0.37 H new ATOM 0 HG21 THR A 32 -7.218 -5.238 -3.033 1.00 0.28 H new ATOM 0 HG22 THR A 32 -6.739 -4.276 -1.614 1.00 0.28 H new ATOM 0 HG23 THR A 32 -7.927 -3.627 -2.769 1.00 0.28 H new ATOM 464 N LEU A 33 -6.098 -1.680 -0.634 1.00 0.14 N ATOM 465 CA LEU A 33 -5.836 -1.704 0.796 1.00 0.15 C ATOM 466 C LEU A 33 -6.296 -3.024 1.399 1.00 0.16 C ATOM 467 O LEU A 33 -7.445 -3.435 1.228 1.00 0.30 O ATOM 468 CB LEU A 33 -6.506 -0.532 1.525 1.00 0.21 C ATOM 469 CG LEU A 33 -5.562 0.328 2.376 1.00 0.23 C ATOM 470 CD1 LEU A 33 -6.342 1.222 3.327 1.00 0.27 C ATOM 471 CD2 LEU A 33 -4.580 -0.538 3.147 1.00 0.21 C ATOM 0 H LEU A 33 -6.971 -1.225 -0.902 1.00 0.14 H new ATOM 0 HA LEU A 33 -4.759 -1.602 0.928 1.00 0.15 H new ATOM 0 HB2 LEU A 33 -6.989 0.108 0.786 1.00 0.21 H new ATOM 0 HB3 LEU A 33 -7.293 -0.926 2.168 1.00 0.21 H new ATOM 0 HG LEU A 33 -4.996 0.965 1.697 1.00 0.23 H new ATOM 0 HD11 LEU A 33 -5.647 1.820 3.917 1.00 0.27 H new ATOM 0 HD12 LEU A 33 -6.993 1.883 2.754 1.00 0.27 H new ATOM 0 HD13 LEU A 33 -6.946 0.606 3.993 1.00 0.27 H new ATOM 0 HD21 LEU A 33 -3.923 0.097 3.741 1.00 0.21 H new ATOM 0 HD22 LEU A 33 -5.128 -1.211 3.806 1.00 0.21 H new ATOM 0 HD23 LEU A 33 -3.983 -1.123 2.447 1.00 0.21 H new ATOM 482 N LEU A 34 -5.382 -3.677 2.091 1.00 0.10 N ATOM 483 CA LEU A 34 -5.631 -4.976 2.700 1.00 0.11 C ATOM 484 C LEU A 34 -5.717 -4.867 4.219 1.00 0.13 C ATOM 485 O LEU A 34 -6.409 -5.650 4.870 1.00 0.23 O ATOM 486 CB LEU A 34 -4.508 -5.942 2.305 1.00 0.12 C ATOM 487 CG LEU A 34 -4.447 -6.303 0.815 1.00 0.14 C ATOM 488 CD1 LEU A 34 -3.251 -7.194 0.530 1.00 0.19 C ATOM 489 CD2 LEU A 34 -5.731 -6.983 0.367 1.00 0.17 C ATOM 0 H LEU A 34 -4.439 -3.322 2.249 1.00 0.10 H new ATOM 0 HA LEU A 34 -6.588 -5.353 2.339 1.00 0.11 H new ATOM 0 HB2 LEU A 34 -3.554 -5.502 2.595 1.00 0.12 H new ATOM 0 HB3 LEU A 34 -4.623 -6.861 2.880 1.00 0.12 H new ATOM 0 HG LEU A 34 -4.335 -5.378 0.249 1.00 0.14 H new ATOM 0 HD11 LEU A 34 -3.225 -7.439 -0.532 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -2.335 -6.672 0.804 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -3.334 -8.112 1.112 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -5.662 -7.229 -0.693 1.00 0.17 H new ATOM 0 HD22 LEU A 34 -5.879 -7.897 0.942 1.00 0.17 H new ATOM 0 HD23 LEU A 34 -6.574 -6.312 0.530 1.00 0.17 H new ATOM 500 N ASN A 35 -5.006 -3.901 4.777 1.00 0.10 N ATOM 501 CA ASN A 35 -4.984 -3.697 6.221 1.00 0.13 C ATOM 502 C ASN A 35 -4.722 -2.237 6.550 1.00 0.15 C ATOM 503 O ASN A 35 -3.811 -1.626 5.991 1.00 0.16 O ATOM 504 CB ASN A 35 -3.906 -4.579 6.869 1.00 0.15 C ATOM 505 CG ASN A 35 -3.266 -3.944 8.095 1.00 0.18 C ATOM 506 OD1 ASN A 35 -3.719 -4.142 9.219 1.00 0.23 O ATOM 507 ND2 ASN A 35 -2.223 -3.152 7.883 1.00 0.18 N ATOM 0 H ASN A 35 -4.433 -3.241 4.251 1.00 0.10 H new ATOM 0 HA ASN A 35 -5.959 -3.977 6.620 1.00 0.13 H new ATOM 0 HB2 ASN A 35 -4.349 -5.534 7.152 1.00 0.15 H new ATOM 0 HB3 ASN A 35 -3.131 -4.793 6.133 1.00 0.15 H new ATOM 0 HD21 ASN A 35 -1.770 -2.684 8.668 1.00 0.18 H new ATOM 0 HD22 ASN A 35 -1.874 -3.011 6.935 1.00 0.18 H new ATOM 513 N SER A 36 -5.517 -1.687 7.458 1.00 0.20 N ATOM 514 CA SER A 36 -5.324 -0.323 7.920 1.00 0.24 C ATOM 515 C SER A 36 -5.552 -0.222 9.426 1.00 0.31 C ATOM 516 O SER A 36 -5.639 0.872 9.980 1.00 0.41 O ATOM 517 CB SER A 36 -6.273 0.617 7.175 1.00 0.29 C ATOM 518 OG SER A 36 -7.604 0.119 7.200 1.00 0.74 O ATOM 0 H SER A 36 -6.305 -2.169 7.890 1.00 0.20 H new ATOM 0 HA SER A 36 -4.295 -0.029 7.713 1.00 0.24 H new ATOM 0 HB2 SER A 36 -6.242 1.607 7.630 1.00 0.29 H new ATOM 0 HB3 SER A 36 -5.942 0.731 6.143 1.00 0.29 H new ATOM 0 HG SER A 36 -8.194 0.737 6.719 1.00 0.74 H new ATOM 523 N THR A 37 -5.637 -1.370 10.093 1.00 0.30 N ATOM 524 CA THR A 37 -5.861 -1.395 11.533 1.00 0.38 C ATOM 525 C THR A 37 -4.540 -1.249 12.285 1.00 0.38 C ATOM 526 O THR A 37 -4.512 -1.155 13.513 1.00 0.49 O ATOM 527 CB THR A 37 -6.588 -2.687 11.980 1.00 0.43 C ATOM 528 OG1 THR A 37 -6.888 -2.630 13.383 1.00 0.53 O ATOM 529 CG2 THR A 37 -5.745 -3.923 11.692 1.00 0.41 C ATOM 0 H THR A 37 -5.554 -2.290 9.661 1.00 0.30 H new ATOM 0 HA THR A 37 -6.505 -0.549 11.775 1.00 0.38 H new ATOM 0 HB THR A 37 -7.515 -2.759 11.411 1.00 0.43 H new ATOM 0 HG1 THR A 37 -6.233 -2.058 13.835 1.00 0.53 H new ATOM 0 HG21 THR A 37 -6.282 -4.814 12.017 1.00 0.41 H new ATOM 0 HG22 THR A 37 -5.548 -3.988 10.622 1.00 0.41 H new ATOM 0 HG23 THR A 37 -4.800 -3.853 12.231 1.00 0.41 H new ATOM 537 N ASN A 38 -3.445 -1.229 11.536 1.00 0.35 N ATOM 538 CA ASN A 38 -2.126 -1.026 12.112 1.00 0.36 C ATOM 539 C ASN A 38 -1.748 0.446 11.967 1.00 0.41 C ATOM 540 O ASN A 38 -2.195 1.107 11.032 1.00 0.61 O ATOM 541 CB ASN A 38 -1.098 -1.927 11.421 1.00 0.33 C ATOM 542 CG ASN A 38 0.218 -2.001 12.174 1.00 0.38 C ATOM 543 OD1 ASN A 38 0.265 -1.796 13.386 1.00 0.46 O ATOM 544 ND2 ASN A 38 1.289 -2.314 11.463 1.00 0.35 N ATOM 0 H ASN A 38 -3.447 -1.352 10.523 1.00 0.35 H new ATOM 0 HA ASN A 38 -2.139 -1.291 13.169 1.00 0.36 H new ATOM 0 HB2 ASN A 38 -1.511 -2.931 11.320 1.00 0.33 H new ATOM 0 HB3 ASN A 38 -0.914 -1.555 10.413 1.00 0.33 H new ATOM 0 HD21 ASN A 38 2.198 -2.393 11.918 1.00 0.35 H new ATOM 0 HD22 ASN A 38 1.205 -2.476 10.459 1.00 0.35 H new ATOM 550 N LYS A 39 -0.956 0.968 12.888 1.00 0.39 N ATOM 551 CA LYS A 39 -0.691 2.403 12.912 1.00 0.49 C ATOM 552 C LYS A 39 0.528 2.802 12.073 1.00 0.43 C ATOM 553 O LYS A 39 0.648 3.960 11.679 1.00 0.51 O ATOM 554 CB LYS A 39 -0.539 2.906 14.360 1.00 0.64 C ATOM 555 CG LYS A 39 0.803 2.602 15.022 1.00 0.69 C ATOM 556 CD LYS A 39 0.851 3.140 16.442 1.00 0.97 C ATOM 557 CE LYS A 39 2.187 2.844 17.103 1.00 1.29 C ATOM 558 NZ LYS A 39 2.468 1.386 17.171 1.00 1.87 N ATOM 0 H LYS A 39 -0.490 0.432 13.620 1.00 0.39 H new ATOM 0 HA LYS A 39 -1.556 2.884 12.455 1.00 0.49 H new ATOM 0 HB2 LYS A 39 -0.694 3.985 14.370 1.00 0.64 H new ATOM 0 HB3 LYS A 39 -1.331 2.465 14.965 1.00 0.64 H new ATOM 0 HG2 LYS A 39 0.970 1.525 15.033 1.00 0.69 H new ATOM 0 HG3 LYS A 39 1.609 3.044 14.436 1.00 0.69 H new ATOM 0 HD2 LYS A 39 0.680 4.216 16.431 1.00 0.97 H new ATOM 0 HD3 LYS A 39 0.047 2.695 17.028 1.00 0.97 H new ATOM 0 HE2 LYS A 39 2.983 3.340 16.548 1.00 1.29 H new ATOM 0 HE3 LYS A 39 2.193 3.261 18.110 1.00 1.29 H new ATOM 0 HZ1 LYS A 39 3.267 1.216 17.814 1.00 1.87 H new ATOM 0 HZ2 LYS A 39 1.627 0.886 17.524 1.00 1.87 H new ATOM 0 HZ3 LYS A 39 2.707 1.034 16.222 1.00 1.87 H new ATOM 568 N ASP A 40 1.424 1.864 11.783 1.00 0.36 N ATOM 569 CA ASP A 40 2.654 2.201 11.077 1.00 0.39 C ATOM 570 C ASP A 40 2.786 1.448 9.749 1.00 0.31 C ATOM 571 O ASP A 40 3.015 2.064 8.706 1.00 0.36 O ATOM 572 CB ASP A 40 3.865 1.949 11.988 1.00 0.48 C ATOM 573 CG ASP A 40 4.049 0.494 12.389 1.00 1.00 C ATOM 574 OD1 ASP A 40 3.040 -0.228 12.539 1.00 1.37 O ATOM 575 OD2 ASP A 40 5.205 0.064 12.562 1.00 1.92 O ATOM 0 H ASP A 40 1.324 0.878 12.022 1.00 0.36 H new ATOM 0 HA ASP A 40 2.617 3.261 10.825 1.00 0.39 H new ATOM 0 HB2 ASP A 40 4.766 2.291 11.479 1.00 0.48 H new ATOM 0 HB3 ASP A 40 3.760 2.552 12.890 1.00 0.48 H new ATOM 579 N TRP A 41 2.641 0.129 9.777 1.00 0.25 N ATOM 580 CA TRP A 41 2.745 -0.669 8.561 1.00 0.20 C ATOM 581 C TRP A 41 1.375 -1.131 8.084 1.00 0.18 C ATOM 582 O TRP A 41 0.658 -1.833 8.797 1.00 0.25 O ATOM 583 CB TRP A 41 3.652 -1.883 8.777 1.00 0.23 C ATOM 584 CG TRP A 41 5.111 -1.546 8.845 1.00 0.25 C ATOM 585 CD1 TRP A 41 5.828 -1.253 9.963 1.00 0.33 C ATOM 586 CD2 TRP A 41 6.033 -1.472 7.746 1.00 0.20 C ATOM 587 NE1 TRP A 41 7.136 -1.001 9.634 1.00 0.33 N ATOM 588 CE2 TRP A 41 7.286 -1.126 8.281 1.00 0.25 C ATOM 589 CE3 TRP A 41 5.922 -1.662 6.366 1.00 0.15 C ATOM 590 CZ2 TRP A 41 8.420 -0.973 7.490 1.00 0.24 C ATOM 591 CZ3 TRP A 41 7.050 -1.505 5.580 1.00 0.17 C ATOM 592 CH2 TRP A 41 8.283 -1.165 6.145 1.00 0.19 C ATOM 0 H TRP A 41 2.452 -0.409 10.623 1.00 0.25 H new ATOM 0 HA TRP A 41 3.184 -0.032 7.793 1.00 0.20 H new ATOM 0 HB2 TRP A 41 3.361 -2.382 9.701 1.00 0.23 H new ATOM 0 HB3 TRP A 41 3.491 -2.594 7.967 1.00 0.23 H new ATOM 0 HD1 TRP A 41 5.426 -1.223 10.965 1.00 0.33 H new ATOM 0 HE1 TRP A 41 7.877 -0.759 10.292 1.00 0.33 H new ATOM 0 HE3 TRP A 41 4.974 -1.926 5.921 1.00 0.15 H new ATOM 0 HZ2 TRP A 41 9.374 -0.712 7.924 1.00 0.24 H new ATOM 0 HZ3 TRP A 41 6.977 -1.648 4.512 1.00 0.17 H new ATOM 0 HH2 TRP A 41 9.145 -1.052 5.504 1.00 0.19 H new ATOM 602 N TRP A 42 1.019 -0.736 6.877 1.00 0.11 N ATOM 603 CA TRP A 42 -0.233 -1.153 6.270 1.00 0.10 C ATOM 604 C TRP A 42 0.026 -2.249 5.253 1.00 0.09 C ATOM 605 O TRP A 42 1.162 -2.461 4.843 1.00 0.13 O ATOM 606 CB TRP A 42 -0.923 0.032 5.593 1.00 0.12 C ATOM 607 CG TRP A 42 -1.572 0.981 6.557 1.00 0.14 C ATOM 608 CD1 TRP A 42 -1.518 0.933 7.919 1.00 0.17 C ATOM 609 CD2 TRP A 42 -2.367 2.120 6.230 1.00 0.17 C ATOM 610 NE1 TRP A 42 -2.226 1.977 8.456 1.00 0.20 N ATOM 611 CE2 TRP A 42 -2.754 2.722 7.440 1.00 0.21 C ATOM 612 CE3 TRP A 42 -2.784 2.687 5.031 1.00 0.20 C ATOM 613 CZ2 TRP A 42 -3.537 3.869 7.487 1.00 0.27 C ATOM 614 CZ3 TRP A 42 -3.569 3.835 5.073 1.00 0.27 C ATOM 615 CH2 TRP A 42 -3.931 4.409 6.297 1.00 0.30 C ATOM 0 H TRP A 42 1.584 -0.121 6.292 1.00 0.11 H new ATOM 0 HA TRP A 42 -0.888 -1.536 7.053 1.00 0.10 H new ATOM 0 HB2 TRP A 42 -0.190 0.577 4.998 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -1.678 -0.344 4.903 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -0.994 0.182 8.491 1.00 0.17 H new ATOM 0 HE1 TRP A 42 -2.340 2.167 9.452 1.00 0.20 H new ATOM 0 HE3 TRP A 42 -2.504 2.245 4.086 1.00 0.20 H new ATOM 0 HZ2 TRP A 42 -3.823 4.316 8.428 1.00 0.27 H new ATOM 0 HZ3 TRP A 42 -3.903 4.288 4.151 1.00 0.27 H new ATOM 0 HH2 TRP A 42 -4.538 5.302 6.300 1.00 0.30 H new ATOM 625 N LYS A 43 -1.026 -2.933 4.831 1.00 0.08 N ATOM 626 CA LYS A 43 -0.876 -4.003 3.858 1.00 0.09 C ATOM 627 C LYS A 43 -1.613 -3.614 2.597 1.00 0.08 C ATOM 628 O LYS A 43 -2.765 -3.195 2.660 1.00 0.08 O ATOM 629 CB LYS A 43 -1.408 -5.341 4.389 1.00 0.11 C ATOM 630 CG LYS A 43 -0.728 -6.547 3.753 1.00 0.16 C ATOM 631 CD LYS A 43 -1.222 -7.870 4.364 1.00 0.20 C ATOM 632 CE LYS A 43 -0.735 -9.114 3.601 1.00 0.25 C ATOM 633 NZ LYS A 43 -1.562 -10.307 3.919 1.00 1.07 N ATOM 0 H LYS A 43 -1.983 -2.769 5.143 1.00 0.08 H new ATOM 0 HA LYS A 43 0.186 -4.141 3.653 1.00 0.09 H new ATOM 0 HB2 LYS A 43 -1.267 -5.379 5.469 1.00 0.11 H new ATOM 0 HB3 LYS A 43 -2.481 -5.397 4.206 1.00 0.11 H new ATOM 0 HG2 LYS A 43 -0.920 -6.548 2.680 1.00 0.16 H new ATOM 0 HG3 LYS A 43 0.351 -6.467 3.884 1.00 0.16 H new ATOM 0 HD2 LYS A 43 -0.885 -7.932 5.399 1.00 0.20 H new ATOM 0 HD3 LYS A 43 -2.312 -7.868 4.384 1.00 0.20 H new ATOM 0 HE2 LYS A 43 -0.770 -8.921 2.529 1.00 0.25 H new ATOM 0 HE3 LYS A 43 0.306 -9.313 3.855 1.00 0.25 H new ATOM 0 HZ1 LYS A 43 -1.206 -11.127 3.388 1.00 1.07 H new ATOM 0 HZ2 LYS A 43 -1.508 -10.505 4.939 1.00 1.07 H new ATOM 0 HZ3 LYS A 43 -2.551 -10.125 3.653 1.00 1.07 H new ATOM 643 N VAL A 44 -0.944 -3.723 1.467 1.00 0.11 N ATOM 644 CA VAL A 44 -1.525 -3.317 0.203 1.00 0.12 C ATOM 645 C VAL A 44 -1.249 -4.339 -0.889 1.00 0.13 C ATOM 646 O VAL A 44 -0.432 -5.249 -0.724 1.00 0.20 O ATOM 647 CB VAL A 44 -0.998 -1.939 -0.253 1.00 0.13 C ATOM 648 CG1 VAL A 44 -1.465 -0.838 0.685 1.00 0.16 C ATOM 649 CG2 VAL A 44 0.516 -1.951 -0.339 1.00 0.13 C ATOM 0 H VAL A 44 0.005 -4.090 1.398 1.00 0.11 H new ATOM 0 HA VAL A 44 -2.600 -3.247 0.367 1.00 0.12 H new ATOM 0 HB VAL A 44 -1.403 -1.735 -1.244 1.00 0.13 H new ATOM 0 HG11 VAL A 44 -1.079 0.121 0.340 1.00 0.16 H new ATOM 0 HG12 VAL A 44 -2.555 -0.808 0.697 1.00 0.16 H new ATOM 0 HG13 VAL A 44 -1.096 -1.037 1.691 1.00 0.16 H new ATOM 0 HG21 VAL A 44 0.870 -0.972 -0.662 1.00 0.13 H new ATOM 0 HG22 VAL A 44 0.934 -2.183 0.640 1.00 0.13 H new ATOM 0 HG23 VAL A 44 0.834 -2.707 -1.058 1.00 0.13 H new ATOM 659 N GLU A 45 -1.946 -4.170 -1.996 1.00 0.16 N ATOM 660 CA GLU A 45 -1.790 -5.022 -3.162 1.00 0.17 C ATOM 661 C GLU A 45 -1.445 -4.166 -4.369 1.00 0.17 C ATOM 662 O GLU A 45 -2.229 -3.300 -4.769 1.00 0.18 O ATOM 663 CB GLU A 45 -3.079 -5.804 -3.425 1.00 0.24 C ATOM 664 CG GLU A 45 -3.067 -6.591 -4.727 1.00 0.36 C ATOM 665 CD GLU A 45 -4.402 -7.240 -5.028 1.00 0.54 C ATOM 666 OE1 GLU A 45 -5.287 -6.564 -5.598 1.00 0.77 O ATOM 667 OE2 GLU A 45 -4.577 -8.437 -4.701 1.00 0.63 O ATOM 0 H GLU A 45 -2.641 -3.433 -2.114 1.00 0.16 H new ATOM 0 HA GLU A 45 -0.985 -5.734 -2.980 1.00 0.17 H new ATOM 0 HB2 GLU A 45 -3.250 -6.492 -2.597 1.00 0.24 H new ATOM 0 HB3 GLU A 45 -3.918 -5.108 -3.440 1.00 0.24 H new ATOM 0 HG2 GLU A 45 -2.798 -5.925 -5.547 1.00 0.36 H new ATOM 0 HG3 GLU A 45 -2.297 -7.360 -4.675 1.00 0.36 H new ATOM 672 N VAL A 46 -0.267 -4.387 -4.930 1.00 0.20 N ATOM 673 CA VAL A 46 0.190 -3.598 -6.063 1.00 0.23 C ATOM 674 C VAL A 46 0.565 -4.511 -7.222 1.00 0.32 C ATOM 675 O VAL A 46 1.551 -5.238 -7.139 1.00 0.39 O ATOM 676 CB VAL A 46 1.404 -2.723 -5.699 1.00 0.24 C ATOM 677 CG1 VAL A 46 1.505 -1.530 -6.629 1.00 0.27 C ATOM 678 CG2 VAL A 46 1.345 -2.272 -4.252 1.00 0.25 C ATOM 0 H VAL A 46 0.389 -5.104 -4.620 1.00 0.20 H new ATOM 0 HA VAL A 46 -0.632 -2.943 -6.353 1.00 0.23 H new ATOM 0 HB VAL A 46 2.300 -3.331 -5.822 1.00 0.24 H new ATOM 0 HG11 VAL A 46 2.369 -0.926 -6.353 1.00 0.27 H new ATOM 0 HG12 VAL A 46 1.618 -1.878 -7.656 1.00 0.27 H new ATOM 0 HG13 VAL A 46 0.600 -0.927 -6.547 1.00 0.27 H new ATOM 0 HG21 VAL A 46 2.216 -1.656 -4.027 1.00 0.25 H new ATOM 0 HG22 VAL A 46 0.438 -1.690 -4.089 1.00 0.25 H new ATOM 0 HG23 VAL A 46 1.339 -3.145 -3.599 1.00 0.25 H new ATOM 688 N ASN A 47 -0.244 -4.451 -8.281 1.00 0.46 N ATOM 689 CA ASN A 47 -0.138 -5.301 -9.483 1.00 0.62 C ATOM 690 C ASN A 47 -0.237 -6.796 -9.160 1.00 0.56 C ATOM 691 O ASN A 47 -1.175 -7.464 -9.595 1.00 0.64 O ATOM 692 CB ASN A 47 1.102 -4.984 -10.367 1.00 0.79 C ATOM 693 CG ASN A 47 2.447 -5.529 -9.893 1.00 0.78 C ATOM 694 OD1 ASN A 47 2.780 -6.686 -10.150 1.00 1.07 O ATOM 695 ND2 ASN A 47 3.265 -4.687 -9.276 1.00 0.84 N ATOM 0 H ASN A 47 -1.019 -3.790 -8.334 1.00 0.46 H new ATOM 0 HA ASN A 47 -1.009 -5.043 -10.085 1.00 0.62 H new ATOM 0 HB2 ASN A 47 0.913 -5.372 -11.368 1.00 0.79 H new ATOM 0 HB3 ASN A 47 1.187 -3.901 -10.456 1.00 0.79 H new ATOM 0 HD21 ASN A 47 4.199 -4.992 -9.001 1.00 0.84 H new ATOM 0 HD22 ASN A 47 2.961 -3.734 -9.077 1.00 0.84 H new ATOM 701 N ASP A 48 0.719 -7.318 -8.415 1.00 0.53 N ATOM 702 CA ASP A 48 0.706 -8.713 -8.014 1.00 0.55 C ATOM 703 C ASP A 48 1.455 -8.890 -6.691 1.00 0.54 C ATOM 704 O ASP A 48 1.604 -9.998 -6.183 1.00 0.72 O ATOM 705 CB ASP A 48 1.336 -9.578 -9.111 1.00 0.68 C ATOM 706 CG ASP A 48 1.169 -11.067 -8.863 1.00 1.24 C ATOM 707 OD1 ASP A 48 0.022 -11.560 -8.926 1.00 1.63 O ATOM 708 OD2 ASP A 48 2.190 -11.752 -8.618 1.00 2.13 O ATOM 0 H ASP A 48 1.522 -6.791 -8.072 1.00 0.53 H new ATOM 0 HA ASP A 48 -0.326 -9.032 -7.869 1.00 0.55 H new ATOM 0 HB2 ASP A 48 0.886 -9.323 -10.070 1.00 0.68 H new ATOM 0 HB3 ASP A 48 2.398 -9.345 -9.185 1.00 0.68 H new ATOM 712 N ARG A 49 1.906 -7.779 -6.124 1.00 0.43 N ATOM 713 CA ARG A 49 2.670 -7.813 -4.884 1.00 0.48 C ATOM 714 C ARG A 49 1.777 -7.429 -3.712 1.00 0.34 C ATOM 715 O ARG A 49 1.352 -6.280 -3.597 1.00 0.31 O ATOM 716 CB ARG A 49 3.887 -6.870 -4.939 1.00 0.65 C ATOM 717 CG ARG A 49 4.990 -7.313 -5.898 1.00 1.12 C ATOM 718 CD ARG A 49 6.271 -6.494 -5.733 1.00 1.33 C ATOM 719 NE ARG A 49 7.199 -6.695 -6.846 1.00 1.21 N ATOM 720 CZ ARG A 49 8.425 -7.203 -6.723 1.00 1.15 C ATOM 721 NH1 ARG A 49 8.892 -7.543 -5.526 1.00 1.54 N ATOM 722 NH2 ARG A 49 9.190 -7.356 -7.798 1.00 1.51 N ATOM 0 H ARG A 49 1.756 -6.844 -6.503 1.00 0.43 H new ATOM 0 HA ARG A 49 3.038 -8.830 -4.750 1.00 0.48 H new ATOM 0 HB2 ARG A 49 3.547 -5.876 -5.230 1.00 0.65 H new ATOM 0 HB3 ARG A 49 4.308 -6.782 -3.937 1.00 0.65 H new ATOM 0 HG2 ARG A 49 5.212 -8.367 -5.730 1.00 1.12 H new ATOM 0 HG3 ARG A 49 4.634 -7.222 -6.924 1.00 1.12 H new ATOM 0 HD2 ARG A 49 6.018 -5.436 -5.659 1.00 1.33 H new ATOM 0 HD3 ARG A 49 6.760 -6.771 -4.799 1.00 1.33 H new ATOM 0 HE ARG A 49 6.886 -6.428 -7.780 1.00 1.21 H new ATOM 0 HH11 ARG A 49 8.312 -7.416 -4.697 1.00 1.54 H new ATOM 0 HH12 ARG A 49 9.831 -7.931 -5.436 1.00 1.54 H new ATOM 0 HH21 ARG A 49 8.839 -7.085 -8.717 1.00 1.51 H new ATOM 0 HH22 ARG A 49 10.128 -7.745 -7.705 1.00 1.51 H new ATOM 733 N GLN A 50 1.470 -8.403 -2.870 1.00 0.32 N ATOM 734 CA GLN A 50 0.677 -8.163 -1.673 1.00 0.28 C ATOM 735 C GLN A 50 1.586 -8.209 -0.456 1.00 0.29 C ATOM 736 O GLN A 50 2.200 -9.233 -0.169 1.00 0.61 O ATOM 737 CB GLN A 50 -0.432 -9.215 -1.544 1.00 0.45 C ATOM 738 CG GLN A 50 -1.337 -9.321 -2.766 1.00 0.79 C ATOM 739 CD GLN A 50 -2.185 -10.579 -2.748 1.00 1.58 C ATOM 740 OE1 GLN A 50 -1.780 -11.610 -2.206 1.00 2.23 O ATOM 741 NE2 GLN A 50 -3.367 -10.510 -3.345 1.00 1.90 N ATOM 0 H GLN A 50 1.760 -9.373 -2.994 1.00 0.32 H new ATOM 0 HA GLN A 50 0.209 -7.181 -1.743 1.00 0.28 H new ATOM 0 HB2 GLN A 50 0.025 -10.187 -1.358 1.00 0.45 H new ATOM 0 HB3 GLN A 50 -1.043 -8.978 -0.673 1.00 0.45 H new ATOM 0 HG2 GLN A 50 -1.988 -8.448 -2.810 1.00 0.79 H new ATOM 0 HG3 GLN A 50 -0.727 -9.310 -3.669 1.00 0.79 H new ATOM 0 HE21 GLN A 50 -3.667 -9.639 -3.783 1.00 1.90 H new ATOM 0 HE22 GLN A 50 -3.976 -11.328 -3.367 1.00 1.90 H new ATOM 748 N GLY A 51 1.677 -7.096 0.248 1.00 0.16 N ATOM 749 CA GLY A 51 2.624 -6.983 1.336 1.00 0.14 C ATOM 750 C GLY A 51 2.447 -5.694 2.103 1.00 0.13 C ATOM 751 O GLY A 51 1.415 -5.039 1.985 1.00 0.18 O ATOM 0 H GLY A 51 1.110 -6.264 0.086 1.00 0.16 H new ATOM 0 HA2 GLY A 51 2.502 -7.828 2.013 1.00 0.14 H new ATOM 0 HA3 GLY A 51 3.639 -7.035 0.941 1.00 0.14 H new ATOM 755 N PHE A 52 3.458 -5.316 2.868 1.00 0.09 N ATOM 756 CA PHE A 52 3.370 -4.141 3.720 1.00 0.09 C ATOM 757 C PHE A 52 4.021 -2.904 3.099 1.00 0.10 C ATOM 758 O PHE A 52 4.957 -2.999 2.290 1.00 0.13 O ATOM 759 CB PHE A 52 4.005 -4.417 5.085 1.00 0.11 C ATOM 760 CG PHE A 52 3.139 -5.212 6.021 1.00 0.15 C ATOM 761 CD1 PHE A 52 2.228 -4.588 6.859 1.00 0.27 C ATOM 762 CD2 PHE A 52 3.228 -6.594 6.047 1.00 0.30 C ATOM 763 CE1 PHE A 52 1.424 -5.332 7.705 1.00 0.32 C ATOM 764 CE2 PHE A 52 2.431 -7.342 6.891 1.00 0.34 C ATOM 765 CZ PHE A 52 1.541 -6.656 7.780 1.00 0.30 C ATOM 0 H PHE A 52 4.351 -5.807 2.917 1.00 0.09 H new ATOM 0 HA PHE A 52 2.307 -3.929 3.838 1.00 0.09 H new ATOM 0 HB2 PHE A 52 4.943 -4.951 4.935 1.00 0.11 H new ATOM 0 HB3 PHE A 52 4.252 -3.466 5.557 1.00 0.11 H new ATOM 0 HD1 PHE A 52 2.145 -3.511 6.852 1.00 0.27 H new ATOM 0 HD2 PHE A 52 3.931 -7.094 5.398 1.00 0.30 H new ATOM 0 HE1 PHE A 52 0.688 -4.829 8.315 1.00 0.32 H new ATOM 0 HE2 PHE A 52 2.478 -8.421 6.881 1.00 0.34 H new ATOM 0 HZ PHE A 52 0.967 -7.211 8.508 1.00 0.30 H new ATOM 774 N VAL A 53 3.478 -1.749 3.488 1.00 0.09 N ATOM 775 CA VAL A 53 4.048 -0.439 3.181 1.00 0.10 C ATOM 776 C VAL A 53 3.892 0.481 4.387 1.00 0.09 C ATOM 777 O VAL A 53 3.029 0.258 5.236 1.00 0.12 O ATOM 778 CB VAL A 53 3.364 0.249 1.976 1.00 0.12 C ATOM 779 CG1 VAL A 53 3.576 -0.544 0.705 1.00 0.14 C ATOM 780 CG2 VAL A 53 1.879 0.455 2.241 1.00 0.13 C ATOM 0 H VAL A 53 2.617 -1.698 4.033 1.00 0.09 H new ATOM 0 HA VAL A 53 5.096 -0.609 2.932 1.00 0.10 H new ATOM 0 HB VAL A 53 3.826 1.228 1.843 1.00 0.12 H new ATOM 0 HG11 VAL A 53 3.085 -0.038 -0.126 1.00 0.14 H new ATOM 0 HG12 VAL A 53 4.644 -0.625 0.500 1.00 0.14 H new ATOM 0 HG13 VAL A 53 3.153 -1.541 0.824 1.00 0.14 H new ATOM 0 HG21 VAL A 53 1.420 0.940 1.380 1.00 0.13 H new ATOM 0 HG22 VAL A 53 1.402 -0.510 2.411 1.00 0.13 H new ATOM 0 HG23 VAL A 53 1.750 1.083 3.123 1.00 0.13 H new ATOM 790 N PRO A 54 4.733 1.513 4.492 1.00 0.11 N ATOM 791 CA PRO A 54 4.575 2.547 5.513 1.00 0.11 C ATOM 792 C PRO A 54 3.307 3.370 5.290 1.00 0.12 C ATOM 793 O PRO A 54 3.060 3.860 4.183 1.00 0.12 O ATOM 794 CB PRO A 54 5.820 3.420 5.346 1.00 0.12 C ATOM 795 CG PRO A 54 6.308 3.149 3.965 1.00 0.28 C ATOM 796 CD PRO A 54 5.914 1.735 3.648 1.00 0.18 C ATOM 0 HA PRO A 54 4.478 2.125 6.513 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.581 4.475 5.479 1.00 0.12 H new ATOM 0 HB3 PRO A 54 6.579 3.169 6.087 1.00 0.12 H new ATOM 0 HG2 PRO A 54 5.865 3.845 3.253 1.00 0.28 H new ATOM 0 HG3 PRO A 54 7.389 3.275 3.903 1.00 0.28 H new ATOM 0 HD2 PRO A 54 5.681 1.610 2.590 1.00 0.18 H new ATOM 0 HD3 PRO A 54 6.714 1.033 3.883 1.00 0.18 H new ATOM 801 N ALA A 55 2.511 3.516 6.341 1.00 0.13 N ATOM 802 CA ALA A 55 1.236 4.232 6.268 1.00 0.16 C ATOM 803 C ALA A 55 1.422 5.700 5.885 1.00 0.17 C ATOM 804 O ALA A 55 0.497 6.343 5.393 1.00 0.30 O ATOM 805 CB ALA A 55 0.515 4.134 7.601 1.00 0.20 C ATOM 0 H ALA A 55 2.726 3.145 7.266 1.00 0.13 H new ATOM 0 HA ALA A 55 0.638 3.762 5.487 1.00 0.16 H new ATOM 0 HB1 ALA A 55 -0.433 4.668 7.542 1.00 0.20 H new ATOM 0 HB2 ALA A 55 0.327 3.087 7.837 1.00 0.20 H new ATOM 0 HB3 ALA A 55 1.133 4.577 8.382 1.00 0.20 H new ATOM 811 N ALA A 56 2.620 6.222 6.106 1.00 0.12 N ATOM 812 CA ALA A 56 2.909 7.623 5.826 1.00 0.13 C ATOM 813 C ALA A 56 3.276 7.833 4.356 1.00 0.14 C ATOM 814 O ALA A 56 3.484 8.964 3.914 1.00 0.27 O ATOM 815 CB ALA A 56 4.033 8.110 6.727 1.00 0.14 C ATOM 0 H ALA A 56 3.410 5.696 6.479 1.00 0.12 H new ATOM 0 HA ALA A 56 2.009 8.203 6.029 1.00 0.13 H new ATOM 0 HB1 ALA A 56 4.244 9.158 6.512 1.00 0.14 H new ATOM 0 HB2 ALA A 56 3.734 8.006 7.770 1.00 0.14 H new ATOM 0 HB3 ALA A 56 4.928 7.515 6.546 1.00 0.14 H new ATOM 821 N TYR A 57 3.347 6.741 3.605 1.00 0.10 N ATOM 822 CA TYR A 57 3.749 6.803 2.198 1.00 0.11 C ATOM 823 C TYR A 57 2.550 6.702 1.272 1.00 0.11 C ATOM 824 O TYR A 57 2.621 7.084 0.100 1.00 0.16 O ATOM 825 CB TYR A 57 4.756 5.696 1.867 1.00 0.12 C ATOM 826 CG TYR A 57 6.180 6.049 2.223 1.00 0.16 C ATOM 827 CD1 TYR A 57 6.473 6.672 3.426 1.00 0.22 C ATOM 828 CD2 TYR A 57 7.226 5.767 1.356 1.00 0.19 C ATOM 829 CE1 TYR A 57 7.769 7.004 3.759 1.00 0.29 C ATOM 830 CE2 TYR A 57 8.526 6.097 1.680 1.00 0.26 C ATOM 831 CZ TYR A 57 8.804 6.677 2.875 1.00 0.31 C ATOM 832 OH TYR A 57 10.088 7.046 3.210 1.00 0.39 O ATOM 0 H TYR A 57 3.133 5.802 3.942 1.00 0.10 H new ATOM 0 HA TYR A 57 4.224 7.772 2.041 1.00 0.11 H new ATOM 0 HB2 TYR A 57 4.472 4.787 2.398 1.00 0.12 H new ATOM 0 HB3 TYR A 57 4.701 5.473 0.801 1.00 0.12 H new ATOM 0 HD1 TYR A 57 5.673 6.901 4.114 1.00 0.22 H new ATOM 0 HD2 TYR A 57 7.020 5.282 0.413 1.00 0.19 H new ATOM 0 HE1 TYR A 57 7.983 7.509 4.689 1.00 0.29 H new ATOM 0 HE2 TYR A 57 9.324 5.893 0.981 1.00 0.26 H new ATOM 0 HH TYR A 57 10.706 6.755 2.507 1.00 0.39 H new ATOM 841 N VAL A 58 1.456 6.187 1.796 1.00 0.10 N ATOM 842 CA VAL A 58 0.243 6.044 1.018 1.00 0.09 C ATOM 843 C VAL A 58 -0.841 6.965 1.555 1.00 0.12 C ATOM 844 O VAL A 58 -0.855 7.297 2.741 1.00 0.18 O ATOM 845 CB VAL A 58 -0.252 4.584 1.021 1.00 0.12 C ATOM 846 CG1 VAL A 58 0.773 3.684 0.352 1.00 0.14 C ATOM 847 CG2 VAL A 58 -0.543 4.105 2.438 1.00 0.18 C ATOM 0 H VAL A 58 1.383 5.860 2.759 1.00 0.10 H new ATOM 0 HA VAL A 58 0.469 6.324 -0.011 1.00 0.09 H new ATOM 0 HB VAL A 58 -1.183 4.537 0.457 1.00 0.12 H new ATOM 0 HG11 VAL A 58 0.414 2.655 0.359 1.00 0.14 H new ATOM 0 HG12 VAL A 58 0.925 4.008 -0.678 1.00 0.14 H new ATOM 0 HG13 VAL A 58 1.717 3.742 0.894 1.00 0.14 H new ATOM 0 HG21 VAL A 58 -0.890 3.072 2.409 1.00 0.18 H new ATOM 0 HG22 VAL A 58 0.366 4.165 3.036 1.00 0.18 H new ATOM 0 HG23 VAL A 58 -1.313 4.734 2.884 1.00 0.18 H new ATOM 857 N LYS A 59 -1.727 7.398 0.678 1.00 0.10 N ATOM 858 CA LYS A 59 -2.817 8.266 1.077 1.00 0.14 C ATOM 859 C LYS A 59 -4.116 7.493 1.068 1.00 0.13 C ATOM 860 O LYS A 59 -4.360 6.672 0.182 1.00 0.13 O ATOM 861 CB LYS A 59 -2.939 9.479 0.148 1.00 0.20 C ATOM 862 CG LYS A 59 -4.028 10.459 0.571 1.00 0.26 C ATOM 863 CD LYS A 59 -4.284 11.517 -0.488 1.00 0.72 C ATOM 864 CE LYS A 59 -5.300 12.548 -0.011 1.00 0.75 C ATOM 865 NZ LYS A 59 -6.623 11.940 0.312 1.00 1.40 N ATOM 0 H LYS A 59 -1.713 7.163 -0.314 1.00 0.10 H new ATOM 0 HA LYS A 59 -2.605 8.628 2.083 1.00 0.14 H new ATOM 0 HB2 LYS A 59 -1.983 10.001 0.117 1.00 0.20 H new ATOM 0 HB3 LYS A 59 -3.146 9.132 -0.865 1.00 0.20 H new ATOM 0 HG2 LYS A 59 -4.950 9.913 0.768 1.00 0.26 H new ATOM 0 HG3 LYS A 59 -3.738 10.943 1.504 1.00 0.26 H new ATOM 0 HD2 LYS A 59 -3.348 12.016 -0.740 1.00 0.72 H new ATOM 0 HD3 LYS A 59 -4.647 11.041 -1.399 1.00 0.72 H new ATOM 0 HE2 LYS A 59 -4.911 13.054 0.872 1.00 0.75 H new ATOM 0 HE3 LYS A 59 -5.431 13.307 -0.782 1.00 0.75 H new ATOM 0 HZ1 LYS A 59 -7.315 12.694 0.500 1.00 1.40 H new ATOM 0 HZ2 LYS A 59 -6.947 11.366 -0.492 1.00 1.40 H new ATOM 0 HZ3 LYS A 59 -6.531 11.336 1.154 1.00 1.40 H new ATOM 875 N LYS A 60 -4.942 7.761 2.053 1.00 0.19 N ATOM 876 CA LYS A 60 -6.239 7.123 2.151 1.00 0.26 C ATOM 877 C LYS A 60 -7.175 7.730 1.104 1.00 0.30 C ATOM 878 O LYS A 60 -7.591 8.883 1.229 1.00 0.43 O ATOM 879 CB LYS A 60 -6.826 7.311 3.561 1.00 0.37 C ATOM 880 CG LYS A 60 -7.935 6.337 3.919 1.00 0.58 C ATOM 881 CD LYS A 60 -7.429 5.139 4.677 1.00 0.38 C ATOM 882 CE LYS A 60 -8.589 4.240 5.057 1.00 0.68 C ATOM 883 NZ LYS A 60 -9.325 3.742 3.871 1.00 1.32 N ATOM 0 H LYS A 60 -4.739 8.421 2.804 1.00 0.19 H new ATOM 0 HA LYS A 60 -6.130 6.054 1.968 1.00 0.26 H new ATOM 0 HB2 LYS A 60 -6.023 7.211 4.291 1.00 0.37 H new ATOM 0 HB3 LYS A 60 -7.211 8.327 3.648 1.00 0.37 H new ATOM 0 HG2 LYS A 60 -8.686 6.851 4.519 1.00 0.58 H new ATOM 0 HG3 LYS A 60 -8.429 6.003 3.007 1.00 0.58 H new ATOM 0 HD2 LYS A 60 -6.715 4.587 4.066 1.00 0.38 H new ATOM 0 HD3 LYS A 60 -6.899 5.462 5.573 1.00 0.38 H new ATOM 0 HE2 LYS A 60 -8.216 3.393 5.633 1.00 0.68 H new ATOM 0 HE3 LYS A 60 -9.274 4.788 5.704 1.00 0.68 H new ATOM 0 HZ1 LYS A 60 -10.297 4.111 3.886 1.00 1.32 H new ATOM 0 HZ2 LYS A 60 -8.846 4.063 3.005 1.00 1.32 H new ATOM 0 HZ3 LYS A 60 -9.349 2.702 3.888 1.00 1.32 H new ATOM 893 N LEU A 61 -7.481 6.967 0.060 1.00 0.26 N ATOM 894 CA LEU A 61 -8.427 7.404 -0.954 1.00 0.31 C ATOM 895 C LEU A 61 -9.824 7.088 -0.458 1.00 0.43 C ATOM 896 O LEU A 61 -10.607 6.391 -1.106 1.00 0.60 O ATOM 897 CB LEU A 61 -8.156 6.711 -2.293 1.00 0.29 C ATOM 898 CG LEU A 61 -6.871 7.123 -3.027 1.00 0.26 C ATOM 899 CD1 LEU A 61 -6.638 6.192 -4.199 1.00 0.32 C ATOM 900 CD2 LEU A 61 -6.956 8.561 -3.522 1.00 0.35 C ATOM 0 H LEU A 61 -7.085 6.041 -0.104 1.00 0.26 H new ATOM 0 HA LEU A 61 -8.322 8.476 -1.122 1.00 0.31 H new ATOM 0 HB2 LEU A 61 -8.121 5.635 -2.120 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -9.002 6.900 -2.953 1.00 0.29 H new ATOM 0 HG LEU A 61 -6.038 7.054 -2.327 1.00 0.26 H new ATOM 0 HD11 LEU A 61 -5.726 6.484 -4.720 1.00 0.32 H new ATOM 0 HD12 LEU A 61 -6.537 5.169 -3.837 1.00 0.32 H new ATOM 0 HD13 LEU A 61 -7.483 6.252 -4.885 1.00 0.32 H new ATOM 0 HD21 LEU A 61 -6.032 8.824 -4.037 1.00 0.35 H new ATOM 0 HD22 LEU A 61 -7.796 8.660 -4.210 1.00 0.35 H new ATOM 0 HD23 LEU A 61 -7.101 9.230 -2.674 1.00 0.35 H new ATOM 911 N ASP A 62 -10.113 7.631 0.706 1.00 0.49 N ATOM 912 CA ASP A 62 -11.295 7.273 1.471 1.00 0.64 C ATOM 913 C ASP A 62 -11.645 8.395 2.433 1.00 0.71 C ATOM 914 O ASP A 62 -11.110 8.405 3.561 1.00 1.41 O ATOM 915 CB ASP A 62 -11.050 5.969 2.243 1.00 0.72 C ATOM 916 CG ASP A 62 -12.243 5.543 3.066 1.00 0.92 C ATOM 917 OD1 ASP A 62 -13.380 5.631 2.568 1.00 1.00 O ATOM 918 OD2 ASP A 62 -12.041 5.110 4.218 1.00 1.11 O ATOM 919 OXT ASP A 62 -12.420 9.290 2.043 1.00 1.24 O ATOM 0 H ASP A 62 -9.531 8.339 1.154 1.00 0.49 H new ATOM 0 HA ASP A 62 -12.129 7.121 0.786 1.00 0.64 H new ATOM 0 HB2 ASP A 62 -10.799 5.176 1.538 1.00 0.72 H new ATOM 0 HB3 ASP A 62 -10.189 6.097 2.899 1.00 0.72 H new