USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 470 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 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 95:sc= -0.547! USER MOD Single : A 16 GLN :FLIP amide:sc= -0.17 F(o=-1.3,f=-0.17) USER MOD Single : A 18 LYS NZ :NH3+ 152:sc= -1.69! (180deg=-3.41!) USER MOD Single : A 19 SER OG : rot -116:sc= 1.31 USER MOD Single : A 24 THR OG1 : rot 74:sc= 1.58 USER MOD Single : A 25 MET CE :methyl 171:sc= -9.28! (180deg=-9.46!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.871 K(o=-0.87,f=-7!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -37:sc= 0.109 USER MOD Single : A 38 ASN : amide:sc= -0.0256 K(o=-0.026,f=-11!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -2.78! C(o=-2.8!,f=-3.4!) USER MOD Single : A 50 GLN :FLIP amide:sc= 0 F(o=-0.79,f=0) USER MOD Single : A 57 TYR OH : rot 23:sc= 0.727 USER MOD Single : A 59 LYS NZ :NH3+ 142:sc= 0.00871 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ -100:sc= 1.17 (180deg=-1.6) USER MOD ----------------------------------------------------------------- ATOM 90 N GLU A 7 -11.074 0.394 6.385 1.00 0.40 N ATOM 91 CA GLU A 7 -9.957 1.319 6.543 1.00 0.30 C ATOM 92 C GLU A 7 -9.470 1.792 5.182 1.00 0.21 C ATOM 93 O GLU A 7 -9.109 0.982 4.331 1.00 0.27 O ATOM 94 CB GLU A 7 -8.809 0.632 7.280 1.00 0.41 C ATOM 95 CG GLU A 7 -8.432 1.279 8.602 1.00 0.62 C ATOM 96 CD GLU A 7 -8.482 2.790 8.558 1.00 0.89 C ATOM 97 OE1 GLU A 7 -7.453 3.412 8.232 1.00 1.75 O ATOM 98 OE2 GLU A 7 -9.549 3.363 8.865 1.00 1.62 O ATOM 0 HA GLU A 7 -10.297 2.178 7.122 1.00 0.30 H new ATOM 0 HB2 GLU A 7 -9.082 -0.407 7.463 1.00 0.41 H new ATOM 0 HB3 GLU A 7 -7.933 0.622 6.632 1.00 0.41 H new ATOM 0 HG2 GLU A 7 -9.106 0.922 9.380 1.00 0.62 H new ATOM 0 HG3 GLU A 7 -7.427 0.963 8.881 1.00 0.62 H new ATOM 105 N LEU A 8 -9.483 3.093 4.966 1.00 0.28 N ATOM 106 CA LEU A 8 -9.050 3.639 3.695 1.00 0.22 C ATOM 107 C LEU A 8 -7.829 4.517 3.841 1.00 0.18 C ATOM 108 O LEU A 8 -7.618 5.170 4.865 1.00 0.23 O ATOM 109 CB LEU A 8 -10.174 4.422 3.037 1.00 0.25 C ATOM 110 CG LEU A 8 -11.374 3.568 2.654 1.00 0.31 C ATOM 111 CD1 LEU A 8 -12.568 4.431 2.264 1.00 0.38 C ATOM 112 CD2 LEU A 8 -11.015 2.604 1.531 1.00 0.32 C ATOM 0 H LEU A 8 -9.786 3.787 5.649 1.00 0.28 H new ATOM 0 HA LEU A 8 -8.780 2.795 3.061 1.00 0.22 H new ATOM 0 HB2 LEU A 8 -10.502 5.209 3.716 1.00 0.25 H new ATOM 0 HB3 LEU A 8 -9.788 4.912 2.143 1.00 0.25 H new ATOM 0 HG LEU A 8 -11.658 2.984 3.530 1.00 0.31 H new ATOM 0 HD11 LEU A 8 -13.408 3.790 1.996 1.00 0.38 H new ATOM 0 HD12 LEU A 8 -12.849 5.065 3.105 1.00 0.38 H new ATOM 0 HD13 LEU A 8 -12.302 5.056 1.412 1.00 0.38 H new ATOM 0 HD21 LEU A 8 -11.888 2.004 1.274 1.00 0.32 H new ATOM 0 HD22 LEU A 8 -10.692 3.168 0.656 1.00 0.32 H new ATOM 0 HD23 LEU A 8 -10.208 1.949 1.858 1.00 0.32 H new ATOM 124 N VAL A 9 -7.036 4.522 2.794 1.00 0.13 N ATOM 125 CA VAL A 9 -5.817 5.306 2.747 1.00 0.12 C ATOM 126 C VAL A 9 -5.675 6.018 1.415 1.00 0.11 C ATOM 127 O VAL A 9 -6.304 5.652 0.422 1.00 0.11 O ATOM 128 CB VAL A 9 -4.563 4.442 2.971 1.00 0.12 C ATOM 129 CG1 VAL A 9 -4.312 4.237 4.445 1.00 0.14 C ATOM 130 CG2 VAL A 9 -4.688 3.110 2.264 1.00 0.13 C ATOM 0 H VAL A 9 -7.216 3.982 1.948 1.00 0.13 H new ATOM 0 HA VAL A 9 -5.895 6.035 3.554 1.00 0.12 H new ATOM 0 HB VAL A 9 -3.711 4.972 2.547 1.00 0.12 H new ATOM 0 HG11 VAL A 9 -3.421 3.624 4.581 1.00 0.14 H new ATOM 0 HG12 VAL A 9 -4.164 5.203 4.927 1.00 0.14 H new ATOM 0 HG13 VAL A 9 -5.169 3.736 4.894 1.00 0.14 H new ATOM 0 HG21 VAL A 9 -3.789 2.520 2.439 1.00 0.13 H new ATOM 0 HG22 VAL A 9 -5.555 2.573 2.649 1.00 0.13 H new ATOM 0 HG23 VAL A 9 -4.811 3.276 1.194 1.00 0.13 H new ATOM 140 N LEU A 10 -4.840 7.036 1.407 1.00 0.11 N ATOM 141 CA LEU A 10 -4.581 7.811 0.205 1.00 0.11 C ATOM 142 C LEU A 10 -3.157 7.566 -0.266 1.00 0.11 C ATOM 143 O LEU A 10 -2.236 7.523 0.549 1.00 0.12 O ATOM 144 CB LEU A 10 -4.782 9.302 0.482 1.00 0.13 C ATOM 145 CG LEU A 10 -4.352 10.241 -0.648 1.00 0.15 C ATOM 146 CD1 LEU A 10 -5.493 10.453 -1.631 1.00 0.16 C ATOM 147 CD2 LEU A 10 -3.867 11.565 -0.081 1.00 0.18 C ATOM 0 H LEU A 10 -4.322 7.351 2.228 1.00 0.11 H new ATOM 0 HA LEU A 10 -5.279 7.499 -0.572 1.00 0.11 H new ATOM 0 HB2 LEU A 10 -5.837 9.476 0.695 1.00 0.13 H new ATOM 0 HB3 LEU A 10 -4.227 9.566 1.382 1.00 0.13 H new ATOM 0 HG LEU A 10 -3.525 9.780 -1.188 1.00 0.15 H new ATOM 0 HD11 LEU A 10 -5.168 11.123 -2.427 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -5.786 9.495 -2.060 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -6.344 10.893 -1.111 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -3.565 12.221 -0.897 1.00 0.18 H new ATOM 0 HD22 LEU A 10 -4.672 12.035 0.484 1.00 0.18 H new ATOM 0 HD23 LEU A 10 -3.016 11.389 0.577 1.00 0.18 H new ATOM 159 N ALA A 11 -2.983 7.387 -1.569 1.00 0.11 N ATOM 160 CA ALA A 11 -1.663 7.157 -2.133 1.00 0.12 C ATOM 161 C ALA A 11 -0.939 8.487 -2.357 1.00 0.12 C ATOM 162 O ALA A 11 -1.300 9.258 -3.250 1.00 0.14 O ATOM 163 CB ALA A 11 -1.772 6.384 -3.440 1.00 0.13 C ATOM 0 H ALA A 11 -3.740 7.397 -2.253 1.00 0.11 H new ATOM 0 HA ALA A 11 -1.083 6.563 -1.427 1.00 0.12 H new ATOM 0 HB1 ALA A 11 -0.775 6.220 -3.850 1.00 0.13 H new ATOM 0 HB2 ALA A 11 -2.251 5.423 -3.255 1.00 0.13 H new ATOM 0 HB3 ALA A 11 -2.367 6.955 -4.152 1.00 0.13 H new ATOM 169 N LEU A 12 0.067 8.750 -1.530 1.00 0.13 N ATOM 170 CA LEU A 12 0.844 9.981 -1.602 1.00 0.14 C ATOM 171 C LEU A 12 1.760 10.027 -2.818 1.00 0.15 C ATOM 172 O LEU A 12 2.005 11.096 -3.378 1.00 0.19 O ATOM 173 CB LEU A 12 1.697 10.144 -0.345 1.00 0.16 C ATOM 174 CG LEU A 12 0.944 10.659 0.878 1.00 0.17 C ATOM 175 CD1 LEU A 12 -0.014 9.612 1.403 1.00 0.15 C ATOM 176 CD2 LEU A 12 1.917 11.092 1.974 1.00 0.21 C ATOM 0 H LEU A 12 0.367 8.115 -0.790 1.00 0.13 H new ATOM 0 HA LEU A 12 0.124 10.795 -1.687 1.00 0.14 H new ATOM 0 HB2 LEU A 12 2.145 9.181 -0.099 1.00 0.16 H new ATOM 0 HB3 LEU A 12 2.516 10.829 -0.565 1.00 0.16 H new ATOM 0 HG LEU A 12 0.364 11.530 0.572 1.00 0.17 H new ATOM 0 HD11 LEU A 12 -0.539 10.003 2.275 1.00 0.15 H new ATOM 0 HD12 LEU A 12 -0.737 9.359 0.628 1.00 0.15 H new ATOM 0 HD13 LEU A 12 0.543 8.718 1.685 1.00 0.15 H new ATOM 0 HD21 LEU A 12 1.357 11.455 2.835 1.00 0.21 H new ATOM 0 HD22 LEU A 12 2.531 10.242 2.273 1.00 0.21 H new ATOM 0 HD23 LEU A 12 2.559 11.888 1.597 1.00 0.21 H new ATOM 188 N TYR A 13 2.291 8.881 -3.209 1.00 0.15 N ATOM 189 CA TYR A 13 3.203 8.825 -4.343 1.00 0.17 C ATOM 190 C TYR A 13 2.920 7.596 -5.190 1.00 0.16 C ATOM 191 O TYR A 13 2.162 6.713 -4.788 1.00 0.16 O ATOM 192 CB TYR A 13 4.670 8.778 -3.874 1.00 0.19 C ATOM 193 CG TYR A 13 4.960 9.541 -2.597 1.00 0.18 C ATOM 194 CD1 TYR A 13 5.191 10.910 -2.617 1.00 0.20 C ATOM 195 CD2 TYR A 13 5.003 8.889 -1.371 1.00 0.18 C ATOM 196 CE1 TYR A 13 5.457 11.608 -1.454 1.00 0.21 C ATOM 197 CE2 TYR A 13 5.267 9.579 -0.203 1.00 0.19 C ATOM 198 CZ TYR A 13 5.492 10.938 -0.251 1.00 0.21 C ATOM 199 OH TYR A 13 5.756 11.632 0.909 1.00 0.24 O ATOM 0 H TYR A 13 2.109 7.982 -2.763 1.00 0.15 H new ATOM 0 HA TYR A 13 3.046 9.727 -4.935 1.00 0.17 H new ATOM 0 HB2 TYR A 13 4.956 7.736 -3.730 1.00 0.19 H new ATOM 0 HB3 TYR A 13 5.302 9.175 -4.668 1.00 0.19 H new ATOM 0 HD1 TYR A 13 5.162 11.439 -3.558 1.00 0.20 H new ATOM 0 HD2 TYR A 13 4.827 7.824 -1.330 1.00 0.18 H new ATOM 0 HE1 TYR A 13 5.636 12.672 -1.488 1.00 0.21 H new ATOM 0 HE2 TYR A 13 5.297 9.056 0.742 1.00 0.19 H new ATOM 0 HH TYR A 13 5.744 11.014 1.670 1.00 0.24 H new ATOM 209 N ASP A 14 3.533 7.550 -6.361 1.00 0.17 N ATOM 210 CA ASP A 14 3.385 6.428 -7.254 1.00 0.17 C ATOM 211 C ASP A 14 4.333 5.338 -6.807 1.00 0.16 C ATOM 212 O ASP A 14 5.479 5.605 -6.435 1.00 0.21 O ATOM 213 CB ASP A 14 3.682 6.830 -8.705 1.00 0.23 C ATOM 214 CG ASP A 14 5.094 7.333 -8.901 1.00 1.05 C ATOM 215 OD1 ASP A 14 5.414 8.435 -8.404 1.00 2.02 O ATOM 216 OD2 ASP A 14 5.887 6.638 -9.567 1.00 1.06 O ATOM 0 H ASP A 14 4.143 8.288 -6.712 1.00 0.17 H new ATOM 0 HA ASP A 14 2.355 6.072 -7.220 1.00 0.17 H new ATOM 0 HB2 ASP A 14 3.514 5.972 -9.356 1.00 0.23 H new ATOM 0 HB3 ASP A 14 2.980 7.605 -9.012 1.00 0.23 H new ATOM 221 N TYR A 15 3.853 4.126 -6.820 1.00 0.13 N ATOM 222 CA TYR A 15 4.654 2.995 -6.398 1.00 0.12 C ATOM 223 C TYR A 15 4.388 1.794 -7.288 1.00 0.14 C ATOM 224 O TYR A 15 3.247 1.535 -7.663 1.00 0.18 O ATOM 225 CB TYR A 15 4.354 2.631 -4.941 1.00 0.13 C ATOM 226 CG TYR A 15 5.079 1.385 -4.493 1.00 0.16 C ATOM 227 CD1 TYR A 15 6.459 1.385 -4.374 1.00 0.20 C ATOM 228 CD2 TYR A 15 4.391 0.210 -4.219 1.00 0.20 C ATOM 229 CE1 TYR A 15 7.136 0.251 -3.991 1.00 0.27 C ATOM 230 CE2 TYR A 15 5.065 -0.933 -3.837 1.00 0.26 C ATOM 231 CZ TYR A 15 6.438 -0.906 -3.724 1.00 0.29 C ATOM 232 OH TYR A 15 7.114 -2.038 -3.343 1.00 0.37 O ATOM 0 H TYR A 15 2.907 3.888 -7.119 1.00 0.13 H new ATOM 0 HA TYR A 15 5.704 3.277 -6.482 1.00 0.12 H new ATOM 0 HB2 TYR A 15 4.637 3.463 -4.297 1.00 0.13 H new ATOM 0 HB3 TYR A 15 3.281 2.486 -4.820 1.00 0.13 H new ATOM 0 HD1 TYR A 15 7.011 2.289 -4.585 1.00 0.20 H new ATOM 0 HD2 TYR A 15 3.315 0.190 -4.306 1.00 0.20 H new ATOM 0 HE1 TYR A 15 8.212 0.268 -3.900 1.00 0.27 H new ATOM 0 HE2 TYR A 15 4.520 -1.842 -3.628 1.00 0.26 H new ATOM 0 HH TYR A 15 7.127 -2.098 -2.365 1.00 0.37 H new ATOM 242 N GLN A 16 5.438 1.057 -7.608 1.00 0.14 N ATOM 243 CA GLN A 16 5.307 -0.121 -8.441 1.00 0.18 C ATOM 244 C GLN A 16 5.738 -1.347 -7.653 1.00 0.16 C ATOM 245 O GLN A 16 6.758 -1.318 -6.963 1.00 0.18 O ATOM 246 CB GLN A 16 6.144 0.014 -9.712 1.00 0.25 C ATOM 247 CG GLN A 16 5.710 -0.931 -10.819 1.00 0.65 C ATOM 248 CD GLN A 16 5.047 -0.216 -11.979 1.00 0.91 C ATOM 249 OE1 GLN A 16 4.482 0.952 -11.718 1.00 1.25 O flip ATOM 250 NE2 GLN A 16 5.050 -0.707 -13.107 1.00 1.92 N flip ATOM 0 H GLN A 16 6.391 1.256 -7.302 1.00 0.14 H new ATOM 0 HA GLN A 16 4.263 -0.228 -8.737 1.00 0.18 H new ATOM 0 HB2 GLN A 16 6.080 1.040 -10.074 1.00 0.25 H new ATOM 0 HB3 GLN A 16 7.190 -0.175 -9.472 1.00 0.25 H new ATOM 0 HG2 GLN A 16 6.579 -1.478 -11.185 1.00 0.65 H new ATOM 0 HG3 GLN A 16 5.019 -1.668 -10.410 1.00 0.65 H new ATOM 0 HE21 GLN A 16 5.496 -1.610 -13.269 1.00 1.92 H new ATOM 0 HE22 GLN A 16 4.607 -0.211 -13.880 1.00 1.92 H new ATOM 259 N GLU A 17 4.954 -2.412 -7.747 1.00 0.16 N ATOM 260 CA GLU A 17 5.241 -3.652 -7.035 1.00 0.17 C ATOM 261 C GLU A 17 6.634 -4.180 -7.374 1.00 0.19 C ATOM 262 O GLU A 17 7.018 -4.244 -8.546 1.00 0.24 O ATOM 263 CB GLU A 17 4.179 -4.699 -7.375 1.00 0.19 C ATOM 264 CG GLU A 17 4.025 -4.956 -8.864 1.00 0.25 C ATOM 265 CD GLU A 17 2.640 -5.439 -9.228 1.00 0.31 C ATOM 266 OE1 GLU A 17 2.389 -6.658 -9.151 1.00 0.56 O ATOM 267 OE2 GLU A 17 1.791 -4.599 -9.592 1.00 0.41 O ATOM 0 H GLU A 17 4.107 -2.443 -8.314 1.00 0.16 H new ATOM 0 HA GLU A 17 5.217 -3.446 -5.965 1.00 0.17 H new ATOM 0 HB2 GLU A 17 4.434 -5.635 -6.879 1.00 0.19 H new ATOM 0 HB3 GLU A 17 3.220 -4.375 -6.971 1.00 0.19 H new ATOM 0 HG2 GLU A 17 4.242 -4.039 -9.412 1.00 0.25 H new ATOM 0 HG3 GLU A 17 4.759 -5.697 -9.179 1.00 0.25 H new ATOM 274 N LYS A 18 7.400 -4.540 -6.350 1.00 0.23 N ATOM 275 CA LYS A 18 8.742 -5.064 -6.569 1.00 0.27 C ATOM 276 C LYS A 18 8.746 -6.582 -6.440 1.00 0.36 C ATOM 277 O LYS A 18 9.560 -7.261 -7.061 1.00 0.47 O ATOM 278 CB LYS A 18 9.746 -4.472 -5.577 1.00 0.33 C ATOM 279 CG LYS A 18 9.791 -2.945 -5.546 1.00 0.32 C ATOM 280 CD LYS A 18 10.756 -2.431 -4.478 1.00 0.43 C ATOM 281 CE LYS A 18 10.187 -2.567 -3.063 1.00 0.53 C ATOM 282 NZ LYS A 18 9.983 -3.988 -2.657 1.00 0.63 N ATOM 0 H LYS A 18 7.119 -4.480 -5.371 1.00 0.23 H new ATOM 0 HA LYS A 18 9.042 -4.779 -7.577 1.00 0.27 H new ATOM 0 HB2 LYS A 18 9.505 -4.835 -4.578 1.00 0.33 H new ATOM 0 HB3 LYS A 18 10.740 -4.846 -5.821 1.00 0.33 H new ATOM 0 HG2 LYS A 18 10.096 -2.570 -6.523 1.00 0.32 H new ATOM 0 HG3 LYS A 18 8.792 -2.555 -5.352 1.00 0.32 H new ATOM 0 HD2 LYS A 18 11.694 -2.982 -4.544 1.00 0.43 H new ATOM 0 HD3 LYS A 18 10.987 -1.384 -4.675 1.00 0.43 H new ATOM 0 HE2 LYS A 18 10.863 -2.085 -2.356 1.00 0.53 H new ATOM 0 HE3 LYS A 18 9.236 -2.037 -3.006 1.00 0.53 H new ATOM 0 HZ1 LYS A 18 10.064 -4.069 -1.623 1.00 0.63 H new ATOM 0 HZ2 LYS A 18 9.038 -4.302 -2.956 1.00 0.63 H new ATOM 0 HZ3 LYS A 18 10.705 -4.585 -3.108 1.00 0.63 H new ATOM 296 N SER A 19 7.840 -7.108 -5.625 1.00 0.38 N ATOM 297 CA SER A 19 7.740 -8.539 -5.414 1.00 0.47 C ATOM 298 C SER A 19 6.293 -8.995 -5.606 1.00 0.34 C ATOM 299 O SER A 19 5.386 -8.162 -5.721 1.00 0.25 O ATOM 300 CB SER A 19 8.240 -8.886 -4.005 1.00 0.62 C ATOM 301 OG SER A 19 7.248 -8.626 -3.025 1.00 0.71 O ATOM 0 H SER A 19 7.162 -6.557 -5.098 1.00 0.38 H new ATOM 0 HA SER A 19 8.361 -9.060 -6.143 1.00 0.47 H new ATOM 0 HB2 SER A 19 8.524 -9.938 -3.967 1.00 0.62 H new ATOM 0 HB3 SER A 19 9.135 -8.305 -3.782 1.00 0.62 H new ATOM 0 HG SER A 19 7.561 -7.919 -2.423 1.00 0.71 H new ATOM 307 N PRO A 20 6.050 -10.318 -5.663 1.00 0.41 N ATOM 308 CA PRO A 20 4.700 -10.879 -5.833 1.00 0.39 C ATOM 309 C PRO A 20 3.770 -10.568 -4.656 1.00 0.30 C ATOM 310 O PRO A 20 2.566 -10.813 -4.728 1.00 0.37 O ATOM 311 CB PRO A 20 4.956 -12.387 -5.923 1.00 0.49 C ATOM 312 CG PRO A 20 6.375 -12.498 -6.339 1.00 0.62 C ATOM 313 CD PRO A 20 7.061 -11.388 -5.612 1.00 0.58 C ATOM 0 HA PRO A 20 4.197 -10.457 -6.703 1.00 0.39 H new ATOM 0 HB2 PRO A 20 4.784 -12.877 -4.965 1.00 0.49 H new ATOM 0 HB3 PRO A 20 4.292 -12.860 -6.647 1.00 0.49 H new ATOM 0 HG2 PRO A 20 6.794 -13.468 -6.070 1.00 0.62 H new ATOM 0 HG3 PRO A 20 6.482 -12.393 -7.419 1.00 0.62 H new ATOM 0 HD2 PRO A 20 7.311 -11.664 -4.588 1.00 0.58 H new ATOM 0 HD3 PRO A 20 7.991 -11.094 -6.099 1.00 0.58 H new ATOM 321 N ALA A 21 4.325 -10.022 -3.581 1.00 0.24 N ATOM 322 CA ALA A 21 3.533 -9.683 -2.408 1.00 0.24 C ATOM 323 C ALA A 21 3.294 -8.184 -2.349 1.00 0.19 C ATOM 324 O ALA A 21 2.900 -7.646 -1.319 1.00 0.30 O ATOM 325 CB ALA A 21 4.216 -10.161 -1.134 1.00 0.39 C ATOM 0 H ALA A 21 5.318 -9.805 -3.498 1.00 0.24 H new ATOM 0 HA ALA A 21 2.571 -10.189 -2.488 1.00 0.24 H new ATOM 0 HB1 ALA A 21 3.604 -9.896 -0.272 1.00 0.39 H new ATOM 0 HB2 ALA A 21 4.340 -11.243 -1.172 1.00 0.39 H new ATOM 0 HB3 ALA A 21 5.193 -9.687 -1.045 1.00 0.39 H new ATOM 331 N GLU A 22 3.508 -7.520 -3.472 1.00 0.22 N ATOM 332 CA GLU A 22 3.334 -6.077 -3.555 1.00 0.16 C ATOM 333 C GLU A 22 2.328 -5.720 -4.640 1.00 0.13 C ATOM 334 O GLU A 22 2.068 -6.518 -5.546 1.00 0.17 O ATOM 335 CB GLU A 22 4.675 -5.389 -3.852 1.00 0.22 C ATOM 336 CG GLU A 22 5.473 -5.003 -2.614 1.00 0.20 C ATOM 337 CD GLU A 22 6.918 -5.420 -2.711 1.00 0.53 C ATOM 338 OE1 GLU A 22 7.624 -4.886 -3.584 1.00 0.95 O ATOM 339 OE2 GLU A 22 7.352 -6.282 -1.923 1.00 0.66 O ATOM 0 H GLU A 22 3.804 -7.959 -4.344 1.00 0.22 H new ATOM 0 HA GLU A 22 2.959 -5.727 -2.593 1.00 0.16 H new ATOM 0 HB2 GLU A 22 5.282 -6.053 -4.468 1.00 0.22 H new ATOM 0 HB3 GLU A 22 4.486 -4.492 -4.442 1.00 0.22 H new ATOM 0 HG2 GLU A 22 5.418 -3.924 -2.471 1.00 0.20 H new ATOM 0 HG3 GLU A 22 5.022 -5.465 -1.736 1.00 0.20 H new ATOM 346 N VAL A 23 1.761 -4.527 -4.541 1.00 0.10 N ATOM 347 CA VAL A 23 0.805 -4.049 -5.527 1.00 0.10 C ATOM 348 C VAL A 23 1.170 -2.641 -5.971 1.00 0.11 C ATOM 349 O VAL A 23 1.723 -1.857 -5.201 1.00 0.18 O ATOM 350 CB VAL A 23 -0.661 -4.077 -5.022 1.00 0.11 C ATOM 351 CG1 VAL A 23 -1.270 -5.456 -5.186 1.00 0.14 C ATOM 352 CG2 VAL A 23 -0.767 -3.619 -3.577 1.00 0.11 C ATOM 0 H VAL A 23 1.948 -3.870 -3.784 1.00 0.10 H new ATOM 0 HA VAL A 23 0.862 -4.736 -6.371 1.00 0.10 H new ATOM 0 HB VAL A 23 -1.225 -3.375 -5.637 1.00 0.11 H new ATOM 0 HG11 VAL A 23 -2.298 -5.445 -4.824 1.00 0.14 H new ATOM 0 HG12 VAL A 23 -1.260 -5.735 -6.240 1.00 0.14 H new ATOM 0 HG13 VAL A 23 -0.691 -6.180 -4.613 1.00 0.14 H new ATOM 0 HG21 VAL A 23 -1.809 -3.653 -3.260 1.00 0.11 H new ATOM 0 HG22 VAL A 23 -0.173 -4.277 -2.942 1.00 0.11 H new ATOM 0 HG23 VAL A 23 -0.394 -2.598 -3.491 1.00 0.11 H new ATOM 362 N THR A 24 0.880 -2.342 -7.222 1.00 0.13 N ATOM 363 CA THR A 24 1.178 -1.040 -7.793 1.00 0.13 C ATOM 364 C THR A 24 0.074 -0.027 -7.485 1.00 0.14 C ATOM 365 O THR A 24 -1.115 -0.320 -7.643 1.00 0.19 O ATOM 366 CB THR A 24 1.373 -1.169 -9.317 1.00 0.16 C ATOM 367 OG1 THR A 24 2.478 -2.046 -9.577 1.00 0.21 O ATOM 368 CG2 THR A 24 1.624 0.183 -9.971 1.00 0.17 C ATOM 0 H THR A 24 0.433 -2.990 -7.870 1.00 0.13 H new ATOM 0 HA THR A 24 2.099 -0.674 -7.340 1.00 0.13 H new ATOM 0 HB THR A 24 0.457 -1.577 -9.745 1.00 0.16 H new ATOM 0 HG1 THR A 24 2.210 -2.971 -9.397 1.00 0.21 H new ATOM 0 HG21 THR A 24 1.756 0.049 -11.045 1.00 0.17 H new ATOM 0 HG22 THR A 24 0.772 0.839 -9.789 1.00 0.17 H new ATOM 0 HG23 THR A 24 2.523 0.631 -9.548 1.00 0.17 H new ATOM 376 N MET A 25 0.477 1.159 -7.037 1.00 0.14 N ATOM 377 CA MET A 25 -0.465 2.221 -6.709 1.00 0.15 C ATOM 378 C MET A 25 -0.053 3.517 -7.390 1.00 0.15 C ATOM 379 O MET A 25 1.116 3.704 -7.731 1.00 0.18 O ATOM 380 CB MET A 25 -0.562 2.440 -5.192 1.00 0.18 C ATOM 381 CG MET A 25 0.707 3.009 -4.571 1.00 0.20 C ATOM 382 SD MET A 25 0.435 3.754 -2.948 1.00 0.30 S ATOM 383 CE MET A 25 -0.622 2.538 -2.174 1.00 0.56 C ATOM 0 H MET A 25 1.456 1.408 -6.893 1.00 0.14 H new ATOM 0 HA MET A 25 -1.447 1.916 -7.071 1.00 0.15 H new ATOM 0 HB2 MET A 25 -1.392 3.116 -4.984 1.00 0.18 H new ATOM 0 HB3 MET A 25 -0.796 1.490 -4.711 1.00 0.18 H new ATOM 0 HG2 MET A 25 1.447 2.214 -4.479 1.00 0.20 H new ATOM 0 HG3 MET A 25 1.127 3.759 -5.242 1.00 0.20 H new ATOM 0 HE1 MET A 25 -0.743 2.780 -1.118 1.00 0.56 H new ATOM 0 HE2 MET A 25 -1.597 2.541 -2.661 1.00 0.56 H new ATOM 0 HE3 MET A 25 -0.172 1.550 -2.271 1.00 0.56 H new ATOM 393 N LYS A 26 -1.011 4.411 -7.577 1.00 0.17 N ATOM 394 CA LYS A 26 -0.739 5.688 -8.224 1.00 0.19 C ATOM 395 C LYS A 26 -1.185 6.837 -7.339 1.00 0.18 C ATOM 396 O LYS A 26 -2.172 6.722 -6.610 1.00 0.19 O ATOM 397 CB LYS A 26 -1.425 5.792 -9.600 1.00 0.23 C ATOM 398 CG LYS A 26 -0.861 4.836 -10.646 1.00 0.43 C ATOM 399 CD LYS A 26 -1.577 3.495 -10.634 1.00 0.70 C ATOM 400 CE LYS A 26 -1.032 2.559 -11.700 1.00 1.43 C ATOM 401 NZ LYS A 26 -1.824 1.304 -11.792 1.00 2.63 N ATOM 0 H LYS A 26 -1.981 4.278 -7.292 1.00 0.17 H new ATOM 0 HA LYS A 26 0.338 5.748 -8.380 1.00 0.19 H new ATOM 0 HB2 LYS A 26 -2.490 5.596 -9.480 1.00 0.23 H new ATOM 0 HB3 LYS A 26 -1.329 6.814 -9.967 1.00 0.23 H new ATOM 0 HG2 LYS A 26 -0.950 5.286 -11.635 1.00 0.43 H new ATOM 0 HG3 LYS A 26 0.202 4.682 -10.461 1.00 0.43 H new ATOM 0 HD2 LYS A 26 -1.468 3.033 -9.653 1.00 0.70 H new ATOM 0 HD3 LYS A 26 -2.644 3.650 -10.796 1.00 0.70 H new ATOM 0 HE2 LYS A 26 -1.039 3.065 -12.666 1.00 1.43 H new ATOM 0 HE3 LYS A 26 0.007 2.317 -11.475 1.00 1.43 H new ATOM 0 HZ1 LYS A 26 -1.421 0.692 -12.530 1.00 2.63 H new ATOM 0 HZ2 LYS A 26 -1.796 0.808 -10.878 1.00 2.63 H new ATOM 0 HZ3 LYS A 26 -2.810 1.532 -12.032 1.00 2.63 H new ATOM 415 N LYS A 27 -0.437 7.934 -7.394 1.00 0.20 N ATOM 416 CA LYS A 27 -0.749 9.128 -6.611 1.00 0.21 C ATOM 417 C LYS A 27 -2.168 9.596 -6.915 1.00 0.20 C ATOM 418 O LYS A 27 -2.513 9.846 -8.075 1.00 0.23 O ATOM 419 CB LYS A 27 0.264 10.246 -6.916 1.00 0.28 C ATOM 420 CG LYS A 27 -0.254 11.662 -6.671 1.00 0.30 C ATOM 421 CD LYS A 27 -0.129 12.068 -5.215 1.00 0.43 C ATOM 422 CE LYS A 27 -0.402 13.551 -5.031 1.00 0.98 C ATOM 423 NZ LYS A 27 0.048 14.045 -3.703 1.00 1.29 N ATOM 0 H LYS A 27 0.396 8.022 -7.977 1.00 0.20 H new ATOM 0 HA LYS A 27 -0.682 8.882 -5.551 1.00 0.21 H new ATOM 0 HB2 LYS A 27 1.153 10.088 -6.305 1.00 0.28 H new ATOM 0 HB3 LYS A 27 0.574 10.162 -7.958 1.00 0.28 H new ATOM 0 HG2 LYS A 27 0.302 12.364 -7.292 1.00 0.30 H new ATOM 0 HG3 LYS A 27 -1.298 11.724 -6.976 1.00 0.30 H new ATOM 0 HD2 LYS A 27 -0.829 11.489 -4.612 1.00 0.43 H new ATOM 0 HD3 LYS A 27 0.872 11.833 -4.854 1.00 0.43 H new ATOM 0 HE2 LYS A 27 0.105 14.112 -5.816 1.00 0.98 H new ATOM 0 HE3 LYS A 27 -1.470 13.739 -5.144 1.00 0.98 H new ATOM 0 HZ1 LYS A 27 -0.158 15.061 -3.622 1.00 1.29 H new ATOM 0 HZ2 LYS A 27 -0.454 13.529 -2.952 1.00 1.29 H new ATOM 0 HZ3 LYS A 27 1.072 13.891 -3.604 1.00 1.29 H new ATOM 437 N GLY A 28 -2.988 9.691 -5.877 1.00 0.21 N ATOM 438 CA GLY A 28 -4.364 10.128 -6.059 1.00 0.23 C ATOM 439 C GLY A 28 -5.364 8.991 -5.963 1.00 0.23 C ATOM 440 O GLY A 28 -6.570 9.210 -6.094 1.00 0.29 O ATOM 0 H GLY A 28 -2.729 9.475 -4.914 1.00 0.21 H new ATOM 0 HA2 GLY A 28 -4.603 10.880 -5.307 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -4.461 10.609 -7.032 1.00 0.23 H new ATOM 444 N ASP A 29 -4.877 7.780 -5.736 1.00 0.21 N ATOM 445 CA ASP A 29 -5.749 6.620 -5.633 1.00 0.22 C ATOM 446 C ASP A 29 -6.098 6.343 -4.184 1.00 0.19 C ATOM 447 O ASP A 29 -5.289 6.576 -3.284 1.00 0.20 O ATOM 448 CB ASP A 29 -5.094 5.374 -6.230 1.00 0.24 C ATOM 449 CG ASP A 29 -6.007 4.664 -7.215 1.00 0.46 C ATOM 450 OD1 ASP A 29 -7.027 4.088 -6.781 1.00 0.77 O ATOM 451 OD2 ASP A 29 -5.702 4.671 -8.430 1.00 0.80 O ATOM 0 H ASP A 29 -3.884 7.576 -5.620 1.00 0.21 H new ATOM 0 HA ASP A 29 -6.655 6.848 -6.195 1.00 0.22 H new ATOM 0 HB2 ASP A 29 -4.169 5.657 -6.733 1.00 0.24 H new ATOM 0 HB3 ASP A 29 -4.823 4.688 -5.428 1.00 0.24 H new ATOM 456 N ILE A 30 -7.301 5.845 -3.965 1.00 0.19 N ATOM 457 CA ILE A 30 -7.753 5.514 -2.628 1.00 0.18 C ATOM 458 C ILE A 30 -7.587 4.018 -2.421 1.00 0.17 C ATOM 459 O ILE A 30 -8.219 3.202 -3.102 1.00 0.23 O ATOM 460 CB ILE A 30 -9.225 5.951 -2.388 1.00 0.20 C ATOM 461 CG1 ILE A 30 -9.326 7.466 -2.117 1.00 0.20 C ATOM 462 CG2 ILE A 30 -9.843 5.178 -1.227 1.00 0.22 C ATOM 463 CD1 ILE A 30 -8.757 8.349 -3.215 1.00 0.22 C ATOM 0 H ILE A 30 -7.984 5.661 -4.699 1.00 0.19 H new ATOM 0 HA ILE A 30 -7.149 6.059 -1.903 1.00 0.18 H new ATOM 0 HB ILE A 30 -9.780 5.725 -3.299 1.00 0.20 H new ATOM 0 HG12 ILE A 30 -10.374 7.725 -1.968 1.00 0.20 H new ATOM 0 HG13 ILE A 30 -8.807 7.690 -1.185 1.00 0.20 H new ATOM 0 HG21 ILE A 30 -10.873 5.503 -1.081 1.00 0.22 H new ATOM 0 HG22 ILE A 30 -9.828 4.111 -1.451 1.00 0.22 H new ATOM 0 HG23 ILE A 30 -9.271 5.366 -0.319 1.00 0.22 H new ATOM 0 HD11 ILE A 30 -8.873 9.396 -2.936 1.00 0.22 H new ATOM 0 HD12 ILE A 30 -7.699 8.124 -3.351 1.00 0.22 H new ATOM 0 HD13 ILE A 30 -9.291 8.161 -4.147 1.00 0.22 H new ATOM 475 N LEU A 31 -6.709 3.664 -1.507 1.00 0.15 N ATOM 476 CA LEU A 31 -6.418 2.272 -1.223 1.00 0.15 C ATOM 477 C LEU A 31 -7.208 1.784 -0.023 1.00 0.14 C ATOM 478 O LEU A 31 -7.529 2.556 0.881 1.00 0.17 O ATOM 479 CB LEU A 31 -4.923 2.090 -0.948 1.00 0.16 C ATOM 480 CG LEU A 31 -4.015 1.912 -2.172 1.00 0.17 C ATOM 481 CD1 LEU A 31 -4.236 0.550 -2.803 1.00 0.18 C ATOM 482 CD2 LEU A 31 -4.232 3.020 -3.196 1.00 0.18 C ATOM 0 H LEU A 31 -6.179 4.327 -0.942 1.00 0.15 H new ATOM 0 HA LEU A 31 -6.706 1.687 -2.096 1.00 0.15 H new ATOM 0 HB2 LEU A 31 -4.572 2.956 -0.387 1.00 0.16 H new ATOM 0 HB3 LEU A 31 -4.799 1.220 -0.303 1.00 0.16 H new ATOM 0 HG LEU A 31 -2.982 1.976 -1.831 1.00 0.17 H new ATOM 0 HD11 LEU A 31 -3.584 0.440 -3.670 1.00 0.18 H new ATOM 0 HD12 LEU A 31 -4.007 -0.229 -2.076 1.00 0.18 H new ATOM 0 HD13 LEU A 31 -5.276 0.459 -3.117 1.00 0.18 H new ATOM 0 HD21 LEU A 31 -3.572 2.861 -4.049 1.00 0.18 H new ATOM 0 HD22 LEU A 31 -5.269 3.007 -3.532 1.00 0.18 H new ATOM 0 HD23 LEU A 31 -4.010 3.985 -2.740 1.00 0.18 H new ATOM 494 N THR A 32 -7.530 0.511 -0.036 1.00 0.16 N ATOM 495 CA THR A 32 -8.248 -0.104 1.058 1.00 0.16 C ATOM 496 C THR A 32 -7.274 -0.861 1.946 1.00 0.14 C ATOM 497 O THR A 32 -6.587 -1.772 1.486 1.00 0.15 O ATOM 498 CB THR A 32 -9.330 -1.057 0.542 1.00 0.19 C ATOM 499 OG1 THR A 32 -10.075 -0.414 -0.499 1.00 0.27 O ATOM 500 CG2 THR A 32 -10.260 -1.458 1.671 1.00 0.20 C ATOM 0 H THR A 32 -7.303 -0.125 -0.801 1.00 0.16 H new ATOM 0 HA THR A 32 -8.735 0.682 1.634 1.00 0.16 H new ATOM 0 HB THR A 32 -8.855 -1.955 0.147 1.00 0.19 H new ATOM 0 HG1 THR A 32 -10.767 -1.024 -0.831 1.00 0.27 H new ATOM 0 HG21 THR A 32 -11.024 -2.135 1.290 1.00 0.20 H new ATOM 0 HG22 THR A 32 -9.689 -1.959 2.453 1.00 0.20 H new ATOM 0 HG23 THR A 32 -10.737 -0.569 2.083 1.00 0.20 H new ATOM 508 N LEU A 33 -7.218 -0.480 3.210 1.00 0.13 N ATOM 509 CA LEU A 33 -6.310 -1.103 4.157 1.00 0.12 C ATOM 510 C LEU A 33 -6.790 -2.489 4.545 1.00 0.13 C ATOM 511 O LEU A 33 -7.881 -2.653 5.093 1.00 0.20 O ATOM 512 CB LEU A 33 -6.170 -0.255 5.415 1.00 0.13 C ATOM 513 CG LEU A 33 -4.863 0.518 5.556 1.00 0.13 C ATOM 514 CD1 LEU A 33 -4.823 1.240 6.890 1.00 0.17 C ATOM 515 CD2 LEU A 33 -3.662 -0.405 5.423 1.00 0.13 C ATOM 0 H LEU A 33 -7.794 0.262 3.606 1.00 0.13 H new ATOM 0 HA LEU A 33 -5.340 -1.185 3.667 1.00 0.12 H new ATOM 0 HB2 LEU A 33 -6.995 0.457 5.444 1.00 0.13 H new ATOM 0 HB3 LEU A 33 -6.280 -0.906 6.282 1.00 0.13 H new ATOM 0 HG LEU A 33 -4.816 1.252 4.752 1.00 0.13 H new ATOM 0 HD11 LEU A 33 -3.885 1.788 6.979 1.00 0.17 H new ATOM 0 HD12 LEU A 33 -5.658 1.938 6.951 1.00 0.17 H new ATOM 0 HD13 LEU A 33 -4.897 0.514 7.699 1.00 0.17 H new ATOM 0 HD21 LEU A 33 -2.745 0.174 5.528 1.00 0.13 H new ATOM 0 HD22 LEU A 33 -3.701 -1.167 6.201 1.00 0.13 H new ATOM 0 HD23 LEU A 33 -3.678 -0.885 4.444 1.00 0.13 H new ATOM 527 N LEU A 34 -5.969 -3.477 4.258 1.00 0.13 N ATOM 528 CA LEU A 34 -6.280 -4.856 4.581 1.00 0.14 C ATOM 529 C LEU A 34 -5.518 -5.273 5.830 1.00 0.16 C ATOM 530 O LEU A 34 -6.026 -6.019 6.663 1.00 0.19 O ATOM 531 CB LEU A 34 -5.910 -5.767 3.413 1.00 0.15 C ATOM 532 CG LEU A 34 -6.467 -5.338 2.052 1.00 0.17 C ATOM 533 CD1 LEU A 34 -5.957 -6.261 0.962 1.00 0.19 C ATOM 534 CD2 LEU A 34 -7.991 -5.320 2.068 1.00 0.20 C ATOM 0 H LEU A 34 -5.069 -3.349 3.795 1.00 0.13 H new ATOM 0 HA LEU A 34 -7.350 -4.946 4.767 1.00 0.14 H new ATOM 0 HB2 LEU A 34 -4.823 -5.819 3.343 1.00 0.15 H new ATOM 0 HB3 LEU A 34 -6.264 -6.774 3.632 1.00 0.15 H new ATOM 0 HG LEU A 34 -6.121 -4.326 1.844 1.00 0.17 H new ATOM 0 HD11 LEU A 34 -6.360 -5.945 -0.000 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -4.868 -6.220 0.930 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -6.276 -7.282 1.171 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -8.362 -5.012 1.090 1.00 0.20 H new ATOM 0 HD22 LEU A 34 -8.364 -6.317 2.300 1.00 0.20 H new ATOM 0 HD23 LEU A 34 -8.339 -4.617 2.825 1.00 0.20 H new ATOM 546 N ASN A 35 -4.294 -4.779 5.946 1.00 0.15 N ATOM 547 CA ASN A 35 -3.446 -5.078 7.092 1.00 0.17 C ATOM 548 C ASN A 35 -2.424 -3.969 7.286 1.00 0.16 C ATOM 549 O ASN A 35 -1.869 -3.457 6.314 1.00 0.24 O ATOM 550 CB ASN A 35 -2.729 -6.412 6.899 1.00 0.20 C ATOM 551 CG ASN A 35 -2.050 -6.887 8.165 1.00 0.26 C ATOM 552 OD1 ASN A 35 -0.931 -6.475 8.474 1.00 0.48 O ATOM 553 ND2 ASN A 35 -2.719 -7.757 8.903 1.00 0.56 N ATOM 0 H ASN A 35 -3.863 -4.165 5.255 1.00 0.15 H new ATOM 0 HA ASN A 35 -4.077 -5.147 7.978 1.00 0.17 H new ATOM 0 HB2 ASN A 35 -3.447 -7.164 6.570 1.00 0.20 H new ATOM 0 HB3 ASN A 35 -1.987 -6.312 6.107 1.00 0.20 H new ATOM 0 HD21 ASN A 35 -2.310 -8.114 9.767 1.00 0.56 H new ATOM 0 HD22 ASN A 35 -3.644 -8.071 8.609 1.00 0.56 H new ATOM 560 N SER A 36 -2.171 -3.609 8.534 1.00 0.17 N ATOM 561 CA SER A 36 -1.225 -2.554 8.848 1.00 0.17 C ATOM 562 C SER A 36 -0.425 -2.900 10.103 1.00 0.21 C ATOM 563 O SER A 36 -0.082 -2.023 10.892 1.00 0.26 O ATOM 564 CB SER A 36 -1.979 -1.232 9.041 1.00 0.21 C ATOM 565 OG SER A 36 -3.217 -1.446 9.701 1.00 0.29 O ATOM 0 H SER A 36 -2.611 -4.036 9.349 1.00 0.17 H new ATOM 0 HA SER A 36 -0.523 -2.450 8.020 1.00 0.17 H new ATOM 0 HB2 SER A 36 -1.367 -0.542 9.622 1.00 0.21 H new ATOM 0 HB3 SER A 36 -2.155 -0.764 8.072 1.00 0.21 H new ATOM 0 HG SER A 36 -3.679 -0.589 9.815 1.00 0.29 H new ATOM 571 N THR A 37 -0.116 -4.184 10.281 1.00 0.23 N ATOM 572 CA THR A 37 0.641 -4.634 11.449 1.00 0.30 C ATOM 573 C THR A 37 2.119 -4.255 11.320 1.00 0.28 C ATOM 574 O THR A 37 2.901 -4.387 12.262 1.00 0.32 O ATOM 575 CB THR A 37 0.493 -6.159 11.659 1.00 0.36 C ATOM 576 OG1 THR A 37 0.940 -6.526 12.974 1.00 0.44 O ATOM 577 CG2 THR A 37 1.272 -6.953 10.618 1.00 0.37 C ATOM 0 H THR A 37 -0.377 -4.928 9.634 1.00 0.23 H new ATOM 0 HA THR A 37 0.229 -4.130 12.323 1.00 0.30 H new ATOM 0 HB THR A 37 -0.564 -6.400 11.548 1.00 0.36 H new ATOM 0 HG1 THR A 37 1.719 -5.983 13.218 1.00 0.44 H new ATOM 0 HG21 THR A 37 1.141 -8.020 10.801 1.00 0.37 H new ATOM 0 HG22 THR A 37 0.903 -6.708 9.622 1.00 0.37 H new ATOM 0 HG23 THR A 37 2.330 -6.700 10.685 1.00 0.37 H new ATOM 585 N ASN A 38 2.478 -3.770 10.146 1.00 0.22 N ATOM 586 CA ASN A 38 3.839 -3.355 9.850 1.00 0.21 C ATOM 587 C ASN A 38 3.867 -1.827 9.827 1.00 0.20 C ATOM 588 O ASN A 38 2.852 -1.207 9.535 1.00 0.23 O ATOM 589 CB ASN A 38 4.250 -3.962 8.501 1.00 0.21 C ATOM 590 CG ASN A 38 5.725 -3.804 8.145 1.00 0.23 C ATOM 591 OD1 ASN A 38 6.384 -2.849 8.546 1.00 0.24 O ATOM 592 ND2 ASN A 38 6.249 -4.738 7.357 1.00 0.27 N ATOM 0 H ASN A 38 1.831 -3.652 9.366 1.00 0.22 H new ATOM 0 HA ASN A 38 4.548 -3.702 10.602 1.00 0.21 H new ATOM 0 HB2 ASN A 38 4.005 -5.024 8.508 1.00 0.21 H new ATOM 0 HB3 ASN A 38 3.651 -3.502 7.715 1.00 0.21 H new ATOM 0 HD21 ASN A 38 7.225 -4.673 7.069 1.00 0.27 H new ATOM 0 HD22 ASN A 38 5.675 -5.519 7.041 1.00 0.27 H new ATOM 599 N LYS A 39 4.995 -1.214 10.153 1.00 0.20 N ATOM 600 CA LYS A 39 5.065 0.245 10.174 1.00 0.23 C ATOM 601 C LYS A 39 5.725 0.810 8.919 1.00 0.18 C ATOM 602 O LYS A 39 5.720 2.022 8.701 1.00 0.25 O ATOM 603 CB LYS A 39 5.785 0.757 11.428 1.00 0.38 C ATOM 604 CG LYS A 39 7.256 0.375 11.536 1.00 1.06 C ATOM 605 CD LYS A 39 7.978 1.238 12.560 1.00 1.56 C ATOM 606 CE LYS A 39 7.928 2.712 12.179 1.00 2.65 C ATOM 607 NZ LYS A 39 8.745 3.555 13.090 1.00 3.36 N ATOM 0 H LYS A 39 5.861 -1.691 10.403 1.00 0.20 H new ATOM 0 HA LYS A 39 4.035 0.601 10.197 1.00 0.23 H new ATOM 0 HB2 LYS A 39 5.706 1.844 11.454 1.00 0.38 H new ATOM 0 HB3 LYS A 39 5.263 0.378 12.307 1.00 0.38 H new ATOM 0 HG2 LYS A 39 7.342 -0.675 11.817 1.00 1.06 H new ATOM 0 HG3 LYS A 39 7.735 0.484 10.563 1.00 1.06 H new ATOM 0 HD2 LYS A 39 7.523 1.099 13.541 1.00 1.56 H new ATOM 0 HD3 LYS A 39 9.016 0.917 12.641 1.00 1.56 H new ATOM 0 HE2 LYS A 39 8.285 2.834 11.156 1.00 2.65 H new ATOM 0 HE3 LYS A 39 6.894 3.056 12.198 1.00 2.65 H new ATOM 0 HZ1 LYS A 39 8.681 4.550 12.793 1.00 3.36 H new ATOM 0 HZ2 LYS A 39 8.389 3.461 14.063 1.00 3.36 H new ATOM 0 HZ3 LYS A 39 9.737 3.245 13.053 1.00 3.36 H new ATOM 621 N ASP A 40 6.294 -0.058 8.098 1.00 0.17 N ATOM 622 CA ASP A 40 6.942 0.385 6.868 1.00 0.16 C ATOM 623 C ASP A 40 6.200 -0.116 5.638 1.00 0.13 C ATOM 624 O ASP A 40 6.332 0.442 4.550 1.00 0.14 O ATOM 625 CB ASP A 40 8.383 -0.106 6.799 1.00 0.22 C ATOM 626 CG ASP A 40 9.336 0.725 7.629 1.00 0.39 C ATOM 627 OD1 ASP A 40 9.298 1.969 7.520 1.00 0.56 O ATOM 628 OD2 ASP A 40 10.141 0.131 8.383 1.00 0.64 O ATOM 0 H ASP A 40 6.322 -1.065 8.256 1.00 0.17 H new ATOM 0 HA ASP A 40 6.926 1.475 6.880 1.00 0.16 H new ATOM 0 HB2 ASP A 40 8.424 -1.141 7.138 1.00 0.22 H new ATOM 0 HB3 ASP A 40 8.714 -0.097 5.760 1.00 0.22 H new ATOM 633 N TRP A 41 5.408 -1.161 5.819 1.00 0.11 N ATOM 634 CA TRP A 41 4.664 -1.764 4.721 1.00 0.11 C ATOM 635 C TRP A 41 3.226 -2.063 5.131 1.00 0.10 C ATOM 636 O TRP A 41 2.983 -2.675 6.166 1.00 0.13 O ATOM 637 CB TRP A 41 5.356 -3.054 4.277 1.00 0.11 C ATOM 638 CG TRP A 41 6.674 -2.823 3.602 1.00 0.14 C ATOM 639 CD1 TRP A 41 7.901 -2.778 4.195 1.00 0.18 C ATOM 640 CD2 TRP A 41 6.896 -2.604 2.206 1.00 0.14 C ATOM 641 NE1 TRP A 41 8.874 -2.557 3.251 1.00 0.21 N ATOM 642 CE2 TRP A 41 8.281 -2.441 2.024 1.00 0.19 C ATOM 643 CE3 TRP A 41 6.061 -2.533 1.092 1.00 0.14 C ATOM 644 CZ2 TRP A 41 8.847 -2.211 0.774 1.00 0.22 C ATOM 645 CZ3 TRP A 41 6.623 -2.303 -0.148 1.00 0.17 C ATOM 646 CH2 TRP A 41 8.003 -2.147 -0.298 1.00 0.20 C ATOM 0 H TRP A 41 5.262 -1.613 6.722 1.00 0.11 H new ATOM 0 HA TRP A 41 4.641 -1.056 3.892 1.00 0.11 H new ATOM 0 HB2 TRP A 41 5.509 -3.693 5.147 1.00 0.11 H new ATOM 0 HB3 TRP A 41 4.698 -3.594 3.597 1.00 0.11 H new ATOM 0 HD1 TRP A 41 8.082 -2.899 5.253 1.00 0.18 H new ATOM 0 HE1 TRP A 41 9.875 -2.490 3.435 1.00 0.21 H new ATOM 0 HE3 TRP A 41 4.993 -2.656 1.197 1.00 0.14 H new ATOM 0 HZ2 TRP A 41 9.913 -2.088 0.656 1.00 0.22 H new ATOM 0 HZ3 TRP A 41 5.985 -2.243 -1.017 1.00 0.17 H new ATOM 0 HH2 TRP A 41 8.411 -1.972 -1.282 1.00 0.20 H new ATOM 657 N TRP A 42 2.279 -1.629 4.317 1.00 0.09 N ATOM 658 CA TRP A 42 0.867 -1.846 4.595 1.00 0.10 C ATOM 659 C TRP A 42 0.225 -2.622 3.455 1.00 0.11 C ATOM 660 O TRP A 42 0.498 -2.349 2.287 1.00 0.12 O ATOM 661 CB TRP A 42 0.146 -0.503 4.787 1.00 0.10 C ATOM 662 CG TRP A 42 0.363 0.107 6.140 1.00 0.10 C ATOM 663 CD1 TRP A 42 1.153 -0.382 7.129 1.00 0.11 C ATOM 664 CD2 TRP A 42 -0.212 1.317 6.653 1.00 0.12 C ATOM 665 NE1 TRP A 42 1.095 0.430 8.229 1.00 0.13 N ATOM 666 CE2 TRP A 42 0.268 1.484 7.961 1.00 0.14 C ATOM 667 CE3 TRP A 42 -1.086 2.269 6.137 1.00 0.14 C ATOM 668 CZ2 TRP A 42 -0.095 2.565 8.755 1.00 0.17 C ATOM 669 CZ3 TRP A 42 -1.449 3.345 6.924 1.00 0.17 C ATOM 670 CH2 TRP A 42 -0.954 3.484 8.220 1.00 0.19 C ATOM 0 H TRP A 42 2.463 -1.121 3.452 1.00 0.09 H new ATOM 0 HA TRP A 42 0.778 -2.425 5.514 1.00 0.10 H new ATOM 0 HB2 TRP A 42 0.488 0.196 4.024 1.00 0.10 H new ATOM 0 HB3 TRP A 42 -0.923 -0.648 4.630 1.00 0.10 H new ATOM 0 HD1 TRP A 42 1.743 -1.284 7.058 1.00 0.11 H new ATOM 0 HE1 TRP A 42 1.589 0.274 9.107 1.00 0.13 H new ATOM 0 HE3 TRP A 42 -1.475 2.168 5.135 1.00 0.14 H new ATOM 0 HZ2 TRP A 42 0.288 2.675 9.759 1.00 0.17 H new ATOM 0 HZ3 TRP A 42 -2.126 4.089 6.530 1.00 0.17 H new ATOM 0 HH2 TRP A 42 -1.255 4.335 8.813 1.00 0.19 H new ATOM 681 N LYS A 43 -0.607 -3.600 3.787 1.00 0.12 N ATOM 682 CA LYS A 43 -1.280 -4.388 2.767 1.00 0.15 C ATOM 683 C LYS A 43 -2.583 -3.708 2.395 1.00 0.12 C ATOM 684 O LYS A 43 -3.426 -3.459 3.255 1.00 0.13 O ATOM 685 CB LYS A 43 -1.553 -5.822 3.237 1.00 0.22 C ATOM 686 CG LYS A 43 -2.124 -6.709 2.131 1.00 0.27 C ATOM 687 CD LYS A 43 -2.345 -8.156 2.577 1.00 0.43 C ATOM 688 CE LYS A 43 -2.463 -8.303 4.088 1.00 1.04 C ATOM 689 NZ LYS A 43 -2.499 -9.730 4.499 1.00 1.83 N ATOM 0 H LYS A 43 -0.830 -3.864 4.747 1.00 0.12 H new ATOM 0 HA LYS A 43 -0.625 -4.451 1.898 1.00 0.15 H new ATOM 0 HB2 LYS A 43 -0.626 -6.261 3.606 1.00 0.22 H new ATOM 0 HB3 LYS A 43 -2.251 -5.799 4.074 1.00 0.22 H new ATOM 0 HG2 LYS A 43 -3.072 -6.291 1.791 1.00 0.27 H new ATOM 0 HG3 LYS A 43 -1.446 -6.697 1.278 1.00 0.27 H new ATOM 0 HD2 LYS A 43 -3.251 -8.540 2.109 1.00 0.43 H new ATOM 0 HD3 LYS A 43 -1.518 -8.770 2.222 1.00 0.43 H new ATOM 0 HE2 LYS A 43 -1.620 -7.807 4.569 1.00 1.04 H new ATOM 0 HE3 LYS A 43 -3.367 -7.802 4.433 1.00 1.04 H new ATOM 0 HZ1 LYS A 43 -2.580 -9.791 5.534 1.00 1.83 H new ATOM 0 HZ2 LYS A 43 -3.318 -10.197 4.060 1.00 1.83 H new ATOM 0 HZ3 LYS A 43 -1.625 -10.202 4.191 1.00 1.83 H new ATOM 703 N VAL A 44 -2.733 -3.403 1.122 1.00 0.12 N ATOM 704 CA VAL A 44 -3.919 -2.733 0.623 1.00 0.12 C ATOM 705 C VAL A 44 -4.399 -3.375 -0.673 1.00 0.12 C ATOM 706 O VAL A 44 -3.705 -4.211 -1.255 1.00 0.17 O ATOM 707 CB VAL A 44 -3.645 -1.237 0.363 1.00 0.14 C ATOM 708 CG1 VAL A 44 -3.525 -0.462 1.667 1.00 0.20 C ATOM 709 CG2 VAL A 44 -2.386 -1.070 -0.468 1.00 0.17 C ATOM 0 H VAL A 44 -2.038 -3.612 0.405 1.00 0.12 H new ATOM 0 HA VAL A 44 -4.690 -2.831 1.388 1.00 0.12 H new ATOM 0 HB VAL A 44 -4.492 -0.831 -0.191 1.00 0.14 H new ATOM 0 HG11 VAL A 44 -3.332 0.588 1.449 1.00 0.20 H new ATOM 0 HG12 VAL A 44 -4.454 -0.551 2.230 1.00 0.20 H new ATOM 0 HG13 VAL A 44 -2.703 -0.867 2.257 1.00 0.20 H new ATOM 0 HG21 VAL A 44 -2.204 -0.010 -0.644 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -1.538 -1.500 0.066 1.00 0.17 H new ATOM 0 HG23 VAL A 44 -2.510 -1.580 -1.423 1.00 0.17 H new ATOM 719 N GLU A 45 -5.587 -2.995 -1.110 1.00 0.13 N ATOM 720 CA GLU A 45 -6.150 -3.517 -2.346 1.00 0.16 C ATOM 721 C GLU A 45 -6.461 -2.381 -3.318 1.00 0.16 C ATOM 722 O GLU A 45 -7.127 -1.401 -2.959 1.00 0.18 O ATOM 723 CB GLU A 45 -7.429 -4.320 -2.071 1.00 0.27 C ATOM 724 CG GLU A 45 -8.014 -4.974 -3.320 1.00 0.40 C ATOM 725 CD GLU A 45 -9.508 -5.176 -3.236 1.00 0.77 C ATOM 726 OE1 GLU A 45 -10.227 -4.189 -3.000 1.00 1.35 O ATOM 727 OE2 GLU A 45 -9.975 -6.319 -3.419 1.00 0.93 O ATOM 0 H GLU A 45 -6.184 -2.324 -0.626 1.00 0.13 H new ATOM 0 HA GLU A 45 -5.408 -4.178 -2.794 1.00 0.16 H new ATOM 0 HB2 GLU A 45 -7.213 -5.092 -1.333 1.00 0.27 H new ATOM 0 HB3 GLU A 45 -8.177 -3.660 -1.632 1.00 0.27 H new ATOM 0 HG2 GLU A 45 -7.785 -4.356 -4.188 1.00 0.40 H new ATOM 0 HG3 GLU A 45 -7.531 -5.938 -3.479 1.00 0.40 H new ATOM 734 N VAL A 46 -5.957 -2.505 -4.536 1.00 0.18 N ATOM 735 CA VAL A 46 -6.202 -1.520 -5.578 1.00 0.21 C ATOM 736 C VAL A 46 -6.941 -2.186 -6.698 1.00 0.24 C ATOM 737 O VAL A 46 -6.443 -3.173 -7.214 1.00 0.25 O ATOM 738 CB VAL A 46 -4.922 -0.933 -6.198 1.00 0.21 C ATOM 739 CG1 VAL A 46 -4.879 0.570 -6.017 1.00 0.23 C ATOM 740 CG2 VAL A 46 -3.680 -1.608 -5.647 1.00 0.26 C ATOM 0 H VAL A 46 -5.370 -3.286 -4.829 1.00 0.18 H new ATOM 0 HA VAL A 46 -6.756 -0.711 -5.103 1.00 0.21 H new ATOM 0 HB VAL A 46 -4.940 -1.134 -7.269 1.00 0.21 H new ATOM 0 HG11 VAL A 46 -3.966 0.964 -6.463 1.00 0.23 H new ATOM 0 HG12 VAL A 46 -5.744 1.020 -6.504 1.00 0.23 H new ATOM 0 HG13 VAL A 46 -4.896 0.809 -4.954 1.00 0.23 H new ATOM 0 HG21 VAL A 46 -2.794 -1.170 -6.106 1.00 0.26 H new ATOM 0 HG22 VAL A 46 -3.637 -1.466 -4.567 1.00 0.26 H new ATOM 0 HG23 VAL A 46 -3.715 -2.674 -5.872 1.00 0.26 H new ATOM 750 N ASN A 47 -8.111 -1.645 -7.039 1.00 0.31 N ATOM 751 CA ASN A 47 -8.990 -2.126 -8.120 1.00 0.40 C ATOM 752 C ASN A 47 -9.464 -3.559 -7.909 1.00 0.46 C ATOM 753 O ASN A 47 -10.663 -3.845 -7.923 1.00 0.94 O ATOM 754 CB ASN A 47 -8.352 -1.942 -9.521 1.00 0.46 C ATOM 755 CG ASN A 47 -7.041 -2.684 -9.785 1.00 0.92 C ATOM 756 OD1 ASN A 47 -7.039 -3.879 -10.082 1.00 1.69 O ATOM 757 ND2 ASN A 47 -5.913 -1.979 -9.704 1.00 0.88 N ATOM 0 H ASN A 47 -8.491 -0.831 -6.557 1.00 0.31 H new ATOM 0 HA ASN A 47 -9.878 -1.495 -8.079 1.00 0.40 H new ATOM 0 HB2 ASN A 47 -9.078 -2.259 -10.269 1.00 0.46 H new ATOM 0 HB3 ASN A 47 -8.177 -0.878 -9.677 1.00 0.46 H new ATOM 0 HD21 ASN A 47 -5.016 -2.428 -9.890 1.00 0.88 H new ATOM 0 HD22 ASN A 47 -5.946 -0.990 -9.456 1.00 0.88 H new ATOM 764 N ASP A 48 -8.517 -4.431 -7.727 1.00 0.33 N ATOM 765 CA ASP A 48 -8.775 -5.851 -7.500 1.00 0.32 C ATOM 766 C ASP A 48 -7.521 -6.567 -7.009 1.00 0.28 C ATOM 767 O ASP A 48 -7.593 -7.694 -6.523 1.00 0.33 O ATOM 768 CB ASP A 48 -9.258 -6.526 -8.790 1.00 0.38 C ATOM 769 CG ASP A 48 -9.786 -7.927 -8.549 1.00 0.47 C ATOM 770 OD1 ASP A 48 -10.686 -8.091 -7.701 1.00 0.62 O ATOM 771 OD2 ASP A 48 -9.301 -8.872 -9.211 1.00 0.52 O ATOM 0 H ASP A 48 -7.526 -4.189 -7.729 1.00 0.33 H new ATOM 0 HA ASP A 48 -9.549 -5.922 -6.736 1.00 0.32 H new ATOM 0 HB2 ASP A 48 -10.042 -5.919 -9.243 1.00 0.38 H new ATOM 0 HB3 ASP A 48 -8.435 -6.569 -9.504 1.00 0.38 H new ATOM 776 N ARG A 49 -6.380 -5.895 -7.088 1.00 0.23 N ATOM 777 CA ARG A 49 -5.115 -6.501 -6.704 1.00 0.21 C ATOM 778 C ARG A 49 -4.800 -6.239 -5.241 1.00 0.19 C ATOM 779 O ARG A 49 -4.838 -5.096 -4.781 1.00 0.30 O ATOM 780 CB ARG A 49 -3.975 -5.969 -7.581 1.00 0.25 C ATOM 781 CG ARG A 49 -4.110 -6.290 -9.068 1.00 0.31 C ATOM 782 CD ARG A 49 -4.111 -7.788 -9.337 1.00 0.35 C ATOM 783 NE ARG A 49 -5.437 -8.383 -9.173 1.00 0.34 N ATOM 784 CZ ARG A 49 -5.689 -9.447 -8.414 1.00 0.46 C ATOM 785 NH1 ARG A 49 -4.705 -10.046 -7.756 1.00 0.64 N ATOM 786 NH2 ARG A 49 -6.922 -9.922 -8.317 1.00 0.51 N ATOM 0 H ARG A 49 -6.306 -4.931 -7.414 1.00 0.23 H new ATOM 0 HA ARG A 49 -5.208 -7.577 -6.850 1.00 0.21 H new ATOM 0 HB2 ARG A 49 -3.917 -4.887 -7.461 1.00 0.25 H new ATOM 0 HB3 ARG A 49 -3.033 -6.381 -7.218 1.00 0.25 H new ATOM 0 HG2 ARG A 49 -5.033 -5.854 -9.449 1.00 0.31 H new ATOM 0 HG3 ARG A 49 -3.289 -5.825 -9.614 1.00 0.31 H new ATOM 0 HD2 ARG A 49 -3.756 -7.973 -10.351 1.00 0.35 H new ATOM 0 HD3 ARG A 49 -3.410 -8.276 -8.660 1.00 0.35 H new ATOM 0 HE ARG A 49 -6.218 -7.956 -9.672 1.00 0.34 H new ATOM 0 HH11 ARG A 49 -3.752 -9.691 -7.831 1.00 0.64 H new ATOM 0 HH12 ARG A 49 -4.902 -10.861 -7.175 1.00 0.64 H new ATOM 0 HH21 ARG A 49 -7.683 -9.472 -8.825 1.00 0.51 H new ATOM 0 HH22 ARG A 49 -7.110 -10.738 -7.734 1.00 0.51 H new ATOM 800 N GLN A 50 -4.490 -7.301 -4.519 1.00 0.15 N ATOM 801 CA GLN A 50 -4.156 -7.193 -3.112 1.00 0.14 C ATOM 802 C GLN A 50 -2.665 -7.396 -2.910 1.00 0.12 C ATOM 803 O GLN A 50 -2.054 -8.253 -3.549 1.00 0.18 O ATOM 804 CB GLN A 50 -4.916 -8.232 -2.289 1.00 0.18 C ATOM 805 CG GLN A 50 -6.423 -8.060 -2.295 1.00 0.24 C ATOM 806 CD GLN A 50 -7.093 -8.868 -1.203 1.00 0.38 C ATOM 807 OE1 GLN A 50 -6.442 -9.938 -0.782 1.00 1.21 O flip ATOM 808 NE2 GLN A 50 -8.177 -8.524 -0.735 1.00 1.19 N flip ATOM 0 H GLN A 50 -4.463 -8.252 -4.887 1.00 0.15 H new ATOM 0 HA GLN A 50 -4.441 -6.196 -2.777 1.00 0.14 H new ATOM 0 HB2 GLN A 50 -4.675 -9.225 -2.669 1.00 0.18 H new ATOM 0 HB3 GLN A 50 -4.562 -8.190 -1.259 1.00 0.18 H new ATOM 0 HG2 GLN A 50 -6.668 -7.006 -2.167 1.00 0.24 H new ATOM 0 HG3 GLN A 50 -6.818 -8.364 -3.264 1.00 0.24 H new ATOM 0 HE21 GLN A 50 -8.644 -7.690 -1.091 1.00 1.19 H new ATOM 0 HE22 GLN A 50 -8.609 -9.073 0.009 1.00 1.19 H new ATOM 817 N GLY A 51 -2.084 -6.611 -2.030 1.00 0.10 N ATOM 818 CA GLY A 51 -0.671 -6.736 -1.745 1.00 0.10 C ATOM 819 C GLY A 51 -0.153 -5.620 -0.885 1.00 0.09 C ATOM 820 O GLY A 51 -0.922 -4.794 -0.402 1.00 0.11 O ATOM 0 H GLY A 51 -2.565 -5.883 -1.502 1.00 0.10 H new ATOM 0 HA2 GLY A 51 -0.488 -7.688 -1.247 1.00 0.10 H new ATOM 0 HA3 GLY A 51 -0.116 -6.755 -2.683 1.00 0.10 H new ATOM 824 N PHE A 52 1.143 -5.591 -0.688 1.00 0.09 N ATOM 825 CA PHE A 52 1.755 -4.613 0.183 1.00 0.09 C ATOM 826 C PHE A 52 2.318 -3.409 -0.557 1.00 0.09 C ATOM 827 O PHE A 52 2.756 -3.502 -1.705 1.00 0.09 O ATOM 828 CB PHE A 52 2.867 -5.287 0.978 1.00 0.11 C ATOM 829 CG PHE A 52 2.373 -6.260 2.009 1.00 0.12 C ATOM 830 CD1 PHE A 52 1.855 -7.494 1.634 1.00 0.16 C ATOM 831 CD2 PHE A 52 2.439 -5.944 3.356 1.00 0.14 C ATOM 832 CE1 PHE A 52 1.412 -8.388 2.590 1.00 0.19 C ATOM 833 CE2 PHE A 52 2.000 -6.837 4.315 1.00 0.16 C ATOM 834 CZ PHE A 52 1.487 -8.060 3.932 1.00 0.19 C ATOM 0 H PHE A 52 1.800 -6.239 -1.123 1.00 0.09 H new ATOM 0 HA PHE A 52 0.972 -4.234 0.840 1.00 0.09 H new ATOM 0 HB2 PHE A 52 3.529 -5.809 0.287 1.00 0.11 H new ATOM 0 HB3 PHE A 52 3.463 -4.520 1.472 1.00 0.11 H new ATOM 0 HD1 PHE A 52 1.798 -7.756 0.588 1.00 0.16 H new ATOM 0 HD2 PHE A 52 2.838 -4.988 3.661 1.00 0.14 H new ATOM 0 HE1 PHE A 52 1.007 -9.343 2.290 1.00 0.19 H new ATOM 0 HE2 PHE A 52 2.058 -6.579 5.362 1.00 0.16 H new ATOM 0 HZ PHE A 52 1.144 -8.760 4.679 1.00 0.19 H new ATOM 844 N VAL A 53 2.269 -2.276 0.127 1.00 0.10 N ATOM 845 CA VAL A 53 2.799 -1.018 -0.365 1.00 0.10 C ATOM 846 C VAL A 53 3.488 -0.309 0.787 1.00 0.10 C ATOM 847 O VAL A 53 3.211 -0.603 1.951 1.00 0.10 O ATOM 848 CB VAL A 53 1.702 -0.084 -0.929 1.00 0.11 C ATOM 849 CG1 VAL A 53 0.924 -0.762 -2.035 1.00 0.12 C ATOM 850 CG2 VAL A 53 0.766 0.381 0.175 1.00 0.11 C ATOM 0 H VAL A 53 1.852 -2.206 1.055 1.00 0.10 H new ATOM 0 HA VAL A 53 3.488 -1.244 -1.179 1.00 0.10 H new ATOM 0 HB VAL A 53 2.196 0.791 -1.351 1.00 0.11 H new ATOM 0 HG11 VAL A 53 0.160 -0.082 -2.412 1.00 0.12 H new ATOM 0 HG12 VAL A 53 1.602 -1.031 -2.845 1.00 0.12 H new ATOM 0 HG13 VAL A 53 0.448 -1.662 -1.646 1.00 0.12 H new ATOM 0 HG21 VAL A 53 0.004 1.036 -0.246 1.00 0.11 H new ATOM 0 HG22 VAL A 53 0.288 -0.484 0.635 1.00 0.11 H new ATOM 0 HG23 VAL A 53 1.335 0.924 0.929 1.00 0.11 H new ATOM 860 N PRO A 54 4.417 0.604 0.498 1.00 0.10 N ATOM 861 CA PRO A 54 5.112 1.359 1.535 1.00 0.11 C ATOM 862 C PRO A 54 4.135 2.164 2.382 1.00 0.10 C ATOM 863 O PRO A 54 3.346 2.941 1.849 1.00 0.10 O ATOM 864 CB PRO A 54 6.012 2.308 0.742 1.00 0.11 C ATOM 865 CG PRO A 54 6.183 1.649 -0.581 1.00 0.12 C ATOM 866 CD PRO A 54 4.883 0.955 -0.849 1.00 0.12 C ATOM 0 HA PRO A 54 5.654 0.712 2.225 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.555 3.292 0.638 1.00 0.11 H new ATOM 0 HB3 PRO A 54 6.971 2.452 1.239 1.00 0.11 H new ATOM 0 HG2 PRO A 54 6.406 2.380 -1.358 1.00 0.12 H new ATOM 0 HG3 PRO A 54 7.011 0.940 -0.563 1.00 0.12 H new ATOM 0 HD2 PRO A 54 4.176 1.605 -1.365 1.00 0.12 H new ATOM 0 HD3 PRO A 54 5.017 0.072 -1.473 1.00 0.12 H new ATOM 874 N ALA A 55 4.182 1.980 3.693 1.00 0.11 N ATOM 875 CA ALA A 55 3.302 2.714 4.594 1.00 0.11 C ATOM 876 C ALA A 55 3.582 4.209 4.475 1.00 0.12 C ATOM 877 O ALA A 55 2.699 5.038 4.671 1.00 0.16 O ATOM 878 CB ALA A 55 3.502 2.253 6.025 1.00 0.12 C ATOM 0 H ALA A 55 4.818 1.331 4.157 1.00 0.11 H new ATOM 0 HA ALA A 55 2.266 2.520 4.315 1.00 0.11 H new ATOM 0 HB1 ALA A 55 2.837 2.812 6.684 1.00 0.12 H new ATOM 0 HB2 ALA A 55 3.277 1.189 6.099 1.00 0.12 H new ATOM 0 HB3 ALA A 55 4.536 2.426 6.322 1.00 0.12 H new ATOM 884 N ALA A 56 4.827 4.537 4.129 1.00 0.12 N ATOM 885 CA ALA A 56 5.253 5.921 3.955 1.00 0.15 C ATOM 886 C ALA A 56 4.692 6.514 2.665 1.00 0.14 C ATOM 887 O ALA A 56 4.834 7.706 2.403 1.00 0.17 O ATOM 888 CB ALA A 56 6.775 6.007 3.952 1.00 0.17 C ATOM 0 H ALA A 56 5.564 3.852 3.963 1.00 0.12 H new ATOM 0 HA ALA A 56 4.863 6.501 4.792 1.00 0.15 H new ATOM 0 HB1 ALA A 56 7.081 7.045 3.821 1.00 0.17 H new ATOM 0 HB2 ALA A 56 7.163 5.631 4.899 1.00 0.17 H new ATOM 0 HB3 ALA A 56 7.172 5.406 3.134 1.00 0.17 H new ATOM 894 N TYR A 57 4.056 5.673 1.863 1.00 0.12 N ATOM 895 CA TYR A 57 3.476 6.114 0.594 1.00 0.12 C ATOM 896 C TYR A 57 1.974 6.232 0.718 1.00 0.12 C ATOM 897 O TYR A 57 1.286 6.593 -0.236 1.00 0.13 O ATOM 898 CB TYR A 57 3.795 5.130 -0.535 1.00 0.11 C ATOM 899 CG TYR A 57 5.171 5.296 -1.131 1.00 0.12 C ATOM 900 CD1 TYR A 57 6.297 5.343 -0.324 1.00 0.13 C ATOM 901 CD2 TYR A 57 5.341 5.406 -2.506 1.00 0.12 C ATOM 902 CE1 TYR A 57 7.553 5.497 -0.865 1.00 0.14 C ATOM 903 CE2 TYR A 57 6.595 5.560 -3.058 1.00 0.14 C ATOM 904 CZ TYR A 57 7.699 5.607 -2.231 1.00 0.14 C ATOM 905 OH TYR A 57 8.954 5.765 -2.774 1.00 0.17 O ATOM 0 H TYR A 57 3.926 4.682 2.064 1.00 0.12 H new ATOM 0 HA TYR A 57 3.912 7.084 0.356 1.00 0.12 H new ATOM 0 HB2 TYR A 57 3.697 4.113 -0.154 1.00 0.11 H new ATOM 0 HB3 TYR A 57 3.053 5.248 -1.325 1.00 0.11 H new ATOM 0 HD1 TYR A 57 6.187 5.257 0.747 1.00 0.13 H new ATOM 0 HD2 TYR A 57 4.477 5.370 -3.153 1.00 0.12 H new ATOM 0 HE1 TYR A 57 8.420 5.531 -0.222 1.00 0.14 H new ATOM 0 HE2 TYR A 57 6.712 5.643 -4.128 1.00 0.14 H new ATOM 0 HH TYR A 57 9.626 5.422 -2.149 1.00 0.17 H new ATOM 915 N VAL A 58 1.469 5.947 1.899 1.00 0.13 N ATOM 916 CA VAL A 58 0.048 5.976 2.128 1.00 0.13 C ATOM 917 C VAL A 58 -0.285 6.712 3.426 1.00 0.16 C ATOM 918 O VAL A 58 0.514 6.732 4.365 1.00 0.19 O ATOM 919 CB VAL A 58 -0.480 4.526 2.132 1.00 0.13 C ATOM 920 CG1 VAL A 58 -1.147 4.166 3.439 1.00 0.16 C ATOM 921 CG2 VAL A 58 -1.412 4.288 0.959 1.00 0.12 C ATOM 0 H VAL A 58 2.026 5.692 2.715 1.00 0.13 H new ATOM 0 HA VAL A 58 -0.445 6.528 1.328 1.00 0.13 H new ATOM 0 HB VAL A 58 0.382 3.868 2.024 1.00 0.13 H new ATOM 0 HG11 VAL A 58 -1.503 3.137 3.395 1.00 0.16 H new ATOM 0 HG12 VAL A 58 -0.430 4.267 4.254 1.00 0.16 H new ATOM 0 HG13 VAL A 58 -1.991 4.834 3.613 1.00 0.16 H new ATOM 0 HG21 VAL A 58 -1.771 3.259 0.983 1.00 0.12 H new ATOM 0 HG22 VAL A 58 -2.260 4.970 1.024 1.00 0.12 H new ATOM 0 HG23 VAL A 58 -0.875 4.463 0.027 1.00 0.12 H new ATOM 931 N LYS A 59 -1.449 7.343 3.463 1.00 0.16 N ATOM 932 CA LYS A 59 -1.882 8.084 4.641 1.00 0.21 C ATOM 933 C LYS A 59 -3.327 7.739 4.986 1.00 0.17 C ATOM 934 O LYS A 59 -4.166 7.604 4.088 1.00 0.16 O ATOM 935 CB LYS A 59 -1.729 9.604 4.392 1.00 0.28 C ATOM 936 CG LYS A 59 -2.895 10.451 4.894 1.00 0.25 C ATOM 937 CD LYS A 59 -3.620 11.142 3.746 1.00 0.43 C ATOM 938 CE LYS A 59 -5.110 11.290 4.023 1.00 0.29 C ATOM 939 NZ LYS A 59 -5.399 12.309 5.069 1.00 0.53 N ATOM 0 H LYS A 59 -2.113 7.357 2.689 1.00 0.16 H new ATOM 0 HA LYS A 59 -1.254 7.802 5.486 1.00 0.21 H new ATOM 0 HB2 LYS A 59 -0.814 9.947 4.874 1.00 0.28 H new ATOM 0 HB3 LYS A 59 -1.608 9.773 3.322 1.00 0.28 H new ATOM 0 HG2 LYS A 59 -3.596 9.820 5.440 1.00 0.25 H new ATOM 0 HG3 LYS A 59 -2.527 11.199 5.596 1.00 0.25 H new ATOM 0 HD2 LYS A 59 -3.182 12.126 3.580 1.00 0.43 H new ATOM 0 HD3 LYS A 59 -3.476 10.570 2.829 1.00 0.43 H new ATOM 0 HE2 LYS A 59 -5.622 11.566 3.101 1.00 0.29 H new ATOM 0 HE3 LYS A 59 -5.515 10.328 4.337 1.00 0.29 H new ATOM 0 HZ1 LYS A 59 -6.260 12.834 4.814 1.00 0.53 H new ATOM 0 HZ2 LYS A 59 -5.541 11.836 5.984 1.00 0.53 H new ATOM 0 HZ3 LYS A 59 -4.599 12.969 5.141 1.00 0.53 H new ATOM 953 N LYS A 60 -3.595 7.571 6.279 1.00 0.18 N ATOM 954 CA LYS A 60 -4.950 7.265 6.764 1.00 0.18 C ATOM 955 C LYS A 60 -5.904 8.361 6.313 1.00 0.20 C ATOM 956 O LYS A 60 -5.606 9.544 6.465 1.00 0.25 O ATOM 957 CB LYS A 60 -5.025 7.182 8.311 1.00 0.20 C ATOM 958 CG LYS A 60 -5.277 5.800 8.915 1.00 0.59 C ATOM 959 CD LYS A 60 -4.173 4.816 8.606 1.00 0.19 C ATOM 960 CE LYS A 60 -4.085 3.731 9.672 1.00 0.35 C ATOM 961 NZ LYS A 60 -5.337 2.934 9.753 1.00 0.84 N ATOM 0 H LYS A 60 -2.893 7.641 7.016 1.00 0.18 H new ATOM 0 HA LYS A 60 -5.223 6.294 6.352 1.00 0.18 H new ATOM 0 HB2 LYS A 60 -4.089 7.565 8.718 1.00 0.20 H new ATOM 0 HB3 LYS A 60 -5.817 7.850 8.649 1.00 0.20 H new ATOM 0 HG2 LYS A 60 -5.381 5.894 9.996 1.00 0.59 H new ATOM 0 HG3 LYS A 60 -6.222 5.410 8.536 1.00 0.59 H new ATOM 0 HD2 LYS A 60 -4.352 4.359 7.633 1.00 0.19 H new ATOM 0 HD3 LYS A 60 -3.221 5.343 8.541 1.00 0.19 H new ATOM 0 HE2 LYS A 60 -3.247 3.070 9.450 1.00 0.35 H new ATOM 0 HE3 LYS A 60 -3.882 4.188 10.640 1.00 0.35 H new ATOM 0 HZ1 LYS A 60 -5.911 3.270 10.552 1.00 0.84 H new ATOM 0 HZ2 LYS A 60 -5.876 3.043 8.870 1.00 0.84 H new ATOM 0 HZ3 LYS A 60 -5.101 1.931 9.893 1.00 0.84 H new ATOM 975 N LEU A 61 -7.037 7.974 5.764 1.00 0.22 N ATOM 976 CA LEU A 61 -8.022 8.950 5.307 1.00 0.27 C ATOM 977 C LEU A 61 -8.894 9.410 6.466 1.00 0.42 C ATOM 978 O LEU A 61 -9.468 10.499 6.438 1.00 0.54 O ATOM 979 CB LEU A 61 -8.894 8.367 4.194 1.00 0.24 C ATOM 980 CG LEU A 61 -8.283 8.399 2.789 1.00 0.21 C ATOM 981 CD1 LEU A 61 -9.084 7.512 1.856 1.00 0.24 C ATOM 982 CD2 LEU A 61 -8.238 9.823 2.247 1.00 0.26 C ATOM 0 H LEU A 61 -7.303 7.000 5.621 1.00 0.22 H new ATOM 0 HA LEU A 61 -7.483 9.809 4.908 1.00 0.27 H new ATOM 0 HB2 LEU A 61 -9.129 7.333 4.445 1.00 0.24 H new ATOM 0 HB3 LEU A 61 -9.838 8.912 4.173 1.00 0.24 H new ATOM 0 HG LEU A 61 -7.261 8.025 2.851 1.00 0.21 H new ATOM 0 HD11 LEU A 61 -8.643 7.540 0.859 1.00 0.24 H new ATOM 0 HD12 LEU A 61 -9.073 6.488 2.229 1.00 0.24 H new ATOM 0 HD13 LEU A 61 -10.113 7.869 1.808 1.00 0.24 H new ATOM 0 HD21 LEU A 61 -7.800 9.819 1.249 1.00 0.26 H new ATOM 0 HD22 LEU A 61 -9.250 10.226 2.198 1.00 0.26 H new ATOM 0 HD23 LEU A 61 -7.632 10.444 2.906 1.00 0.26 H new ATOM 1081 N PRO B 6 11.227 0.495 2.965 1.00 0.27 N ATOM 1082 CA PRO B 6 10.646 0.751 1.645 1.00 0.25 C ATOM 1083 C PRO B 6 11.441 1.790 0.853 1.00 0.23 C ATOM 1084 O PRO B 6 12.229 2.545 1.430 1.00 0.29 O ATOM 1085 CB PRO B 6 9.246 1.276 1.979 1.00 0.38 C ATOM 1086 CG PRO B 6 9.390 1.916 3.314 1.00 0.50 C ATOM 1087 CD PRO B 6 10.461 1.147 4.043 1.00 0.44 C ATOM 0 HA PRO B 6 10.643 -0.138 1.014 1.00 0.25 H new ATOM 0 HB2 PRO B 6 8.903 1.992 1.232 1.00 0.38 H new ATOM 0 HB3 PRO B 6 8.516 0.467 2.004 1.00 0.38 H new ATOM 0 HG2 PRO B 6 9.666 2.966 3.213 1.00 0.50 H new ATOM 0 HG3 PRO B 6 8.449 1.885 3.863 1.00 0.50 H new ATOM 0 HD2 PRO B 6 11.092 1.807 4.638 1.00 0.44 H new ATOM 0 HD3 PRO B 6 10.032 0.415 4.727 1.00 0.44 H new ATOM 1095 N PRO B 7 11.249 1.838 -0.479 1.00 0.31 N ATOM 1096 CA PRO B 7 11.944 2.792 -1.353 1.00 0.38 C ATOM 1097 C PRO B 7 11.728 4.234 -0.906 1.00 0.30 C ATOM 1098 O PRO B 7 10.592 4.653 -0.668 1.00 0.32 O ATOM 1099 CB PRO B 7 11.312 2.559 -2.734 1.00 0.54 C ATOM 1100 CG PRO B 7 10.070 1.778 -2.473 1.00 0.61 C ATOM 1101 CD PRO B 7 10.346 0.967 -1.241 1.00 0.47 C ATOM 0 HA PRO B 7 13.023 2.640 -1.342 1.00 0.38 H new ATOM 0 HB2 PRO B 7 11.086 3.504 -3.227 1.00 0.54 H new ATOM 0 HB3 PRO B 7 11.990 2.012 -3.389 1.00 0.54 H new ATOM 0 HG2 PRO B 7 9.217 2.440 -2.322 1.00 0.61 H new ATOM 0 HG3 PRO B 7 9.828 1.134 -3.319 1.00 0.61 H new ATOM 0 HD2 PRO B 7 9.433 0.747 -0.688 1.00 0.47 H new ATOM 0 HD3 PRO B 7 10.812 0.011 -1.481 1.00 0.47 H new