USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 458 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 35 ASN :FLIP amide:sc= -3.83! F(o=-3.4,f=-2.8!) USER MOD Set 1.2: A 37 THR OG1 : rot 109:sc= 1.06 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= -0.126 USER MOD Single : A 24 THR OG1 : rot -91:sc= 0.937 USER MOD Single : A 25 MET CE :methyl 155:sc= -4.84! (180deg=-6.42!) USER MOD Single : A 26 LYS NZ :NH3+ 155:sc=-0.00417 (180deg=-0.488) 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 36 SER OG : rot 180:sc= -2.86! USER MOD Single : A 38 ASN : amide:sc= -1.49 K(o=-1.5,f=-5!) 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= -3.8! C(o=-3.8!,f=-3.3!) USER MOD Single : A 50 GLN :FLIP amide:sc= -1 F(o=-3.6!,f=-1) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 152:sc= -0.106 (180deg=-0.629) USER MOD ----------------------------------------------------------------- ATOM 103 N LEU A 8 1.971 15.137 0.725 1.00 63.24 N ATOM 104 CA LEU A 8 0.717 15.662 1.253 1.00 2.12 C ATOM 105 C LEU A 8 0.102 16.674 0.291 1.00 21.44 C ATOM 106 O LEU A 8 0.814 17.368 -0.435 1.00 74.41 O ATOM 107 CB LEU A 8 0.949 16.314 2.617 1.00 2.24 C ATOM 108 CG LEU A 8 0.279 15.632 3.810 1.00 32.33 C ATOM 109 CD1 LEU A 8 0.539 14.134 3.784 1.00 62.43 C ATOM 110 CD2 LEU A 8 0.771 16.237 5.117 1.00 53.42 C ATOM 0 HA LEU A 8 0.023 14.830 1.368 1.00 2.12 H new ATOM 0 HB2 LEU A 8 2.023 16.351 2.801 1.00 2.24 H new ATOM 0 HB3 LEU A 8 0.598 17.345 2.569 1.00 2.24 H new ATOM 0 HG LEU A 8 -0.796 15.795 3.739 1.00 32.33 H new ATOM 0 HD11 LEU A 8 0.054 13.666 4.641 1.00 62.43 H new ATOM 0 HD12 LEU A 8 0.137 13.711 2.864 1.00 62.43 H new ATOM 0 HD13 LEU A 8 1.612 13.950 3.829 1.00 62.43 H new ATOM 0 HD21 LEU A 8 0.283 15.739 5.955 1.00 53.42 H new ATOM 0 HD22 LEU A 8 1.850 16.106 5.195 1.00 53.42 H new ATOM 0 HD23 LEU A 8 0.532 17.300 5.138 1.00 53.42 H new ATOM 122 N VAL A 9 -1.225 16.753 0.294 1.00 42.54 N ATOM 123 CA VAL A 9 -1.936 17.683 -0.576 1.00 72.42 C ATOM 124 C VAL A 9 -3.219 18.179 0.082 1.00 44.11 C ATOM 125 O VAL A 9 -3.650 17.648 1.106 1.00 2.13 O ATOM 126 CB VAL A 9 -2.285 17.031 -1.928 1.00 3.33 C ATOM 127 CG1 VAL A 9 -1.027 16.526 -2.617 1.00 63.04 C ATOM 128 CG2 VAL A 9 -3.286 15.902 -1.732 1.00 44.44 C ATOM 0 H VAL A 9 -1.829 16.185 0.888 1.00 42.54 H new ATOM 0 HA VAL A 9 -1.269 18.528 -0.749 1.00 72.42 H new ATOM 0 HB VAL A 9 -2.743 17.785 -2.568 1.00 3.33 H new ATOM 0 HG11 VAL A 9 -1.293 16.069 -3.570 1.00 63.04 H new ATOM 0 HG12 VAL A 9 -0.348 17.361 -2.792 1.00 63.04 H new ATOM 0 HG13 VAL A 9 -0.537 15.786 -1.984 1.00 63.04 H new ATOM 0 HG21 VAL A 9 -3.521 15.453 -2.697 1.00 44.44 H new ATOM 0 HG22 VAL A 9 -2.857 15.146 -1.074 1.00 44.44 H new ATOM 0 HG23 VAL A 9 -4.198 16.298 -1.284 1.00 44.44 H new ATOM 138 N LEU A 10 -3.825 19.201 -0.513 1.00 21.42 N ATOM 139 CA LEU A 10 -5.060 19.770 0.015 1.00 30.20 C ATOM 140 C LEU A 10 -6.200 19.623 -0.988 1.00 44.12 C ATOM 141 O LEU A 10 -5.998 19.752 -2.195 1.00 44.32 O ATOM 142 CB LEU A 10 -4.857 21.246 0.361 1.00 32.14 C ATOM 143 CG LEU A 10 -4.281 21.537 1.748 1.00 60.04 C ATOM 144 CD1 LEU A 10 -5.311 21.242 2.827 1.00 53.24 C ATOM 145 CD2 LEU A 10 -3.015 20.725 1.980 1.00 11.12 C ATOM 0 H LEU A 10 -3.481 19.652 -1.361 1.00 21.42 H new ATOM 0 HA LEU A 10 -5.325 19.224 0.920 1.00 30.20 H new ATOM 0 HB2 LEU A 10 -4.195 21.686 -0.385 1.00 32.14 H new ATOM 0 HB3 LEU A 10 -5.817 21.754 0.274 1.00 32.14 H new ATOM 0 HG LEU A 10 -4.025 22.595 1.799 1.00 60.04 H new ATOM 0 HD11 LEU A 10 -4.883 21.455 3.807 1.00 53.24 H new ATOM 0 HD12 LEU A 10 -6.190 21.867 2.671 1.00 53.24 H new ATOM 0 HD13 LEU A 10 -5.599 20.192 2.778 1.00 53.24 H new ATOM 0 HD21 LEU A 10 -2.619 20.944 2.971 1.00 11.12 H new ATOM 0 HD22 LEU A 10 -3.246 19.662 1.909 1.00 11.12 H new ATOM 0 HD23 LEU A 10 -2.272 20.986 1.226 1.00 11.12 H new ATOM 157 N ALA A 11 -7.398 19.354 -0.480 1.00 3.42 N ATOM 158 CA ALA A 11 -8.570 19.195 -1.331 1.00 33.43 C ATOM 159 C ALA A 11 -8.956 20.516 -1.988 1.00 31.44 C ATOM 160 O ALA A 11 -9.438 21.434 -1.323 1.00 70.10 O ATOM 161 CB ALA A 11 -9.737 18.644 -0.524 1.00 22.31 C ATOM 0 H ALA A 11 -7.582 19.242 0.517 1.00 3.42 H new ATOM 0 HA ALA A 11 -8.321 18.486 -2.121 1.00 33.43 H new ATOM 0 HB1 ALA A 11 -10.606 18.530 -1.172 1.00 22.31 H new ATOM 0 HB2 ALA A 11 -9.465 17.674 -0.107 1.00 22.31 H new ATOM 0 HB3 ALA A 11 -9.976 19.333 0.286 1.00 22.31 H new ATOM 167 N LEU A 12 -8.741 20.606 -3.295 1.00 63.54 N ATOM 168 CA LEU A 12 -9.065 21.816 -4.043 1.00 35.52 C ATOM 169 C LEU A 12 -10.554 21.868 -4.373 1.00 44.44 C ATOM 170 O LEU A 12 -11.129 22.947 -4.524 1.00 25.31 O ATOM 171 CB LEU A 12 -8.243 21.879 -5.331 1.00 3.32 C ATOM 172 CG LEU A 12 -8.187 23.241 -6.025 1.00 71.40 C ATOM 173 CD1 LEU A 12 -7.579 24.286 -5.103 1.00 25.41 C ATOM 174 CD2 LEU A 12 -7.397 23.146 -7.322 1.00 22.10 C ATOM 0 H LEU A 12 -8.343 19.855 -3.860 1.00 63.54 H new ATOM 0 HA LEU A 12 -8.818 22.676 -3.420 1.00 35.52 H new ATOM 0 HB2 LEU A 12 -7.224 21.567 -5.104 1.00 3.32 H new ATOM 0 HB3 LEU A 12 -8.649 21.152 -6.034 1.00 3.32 H new ATOM 0 HG LEU A 12 -9.205 23.547 -6.265 1.00 71.40 H new ATOM 0 HD11 LEU A 12 -7.548 25.248 -5.614 1.00 25.41 H new ATOM 0 HD12 LEU A 12 -8.186 24.374 -4.202 1.00 25.41 H new ATOM 0 HD13 LEU A 12 -6.567 23.986 -4.831 1.00 25.41 H new ATOM 0 HD21 LEU A 12 -7.367 24.124 -7.802 1.00 22.10 H new ATOM 0 HD22 LEU A 12 -6.381 22.817 -7.106 1.00 22.10 H new ATOM 0 HD23 LEU A 12 -7.876 22.429 -7.988 1.00 22.10 H new ATOM 186 N TYR A 13 -11.172 20.698 -4.483 1.00 22.21 N ATOM 187 CA TYR A 13 -12.593 20.611 -4.796 1.00 32.53 C ATOM 188 C TYR A 13 -13.264 19.510 -3.980 1.00 30.24 C ATOM 189 O TYR A 13 -12.735 18.405 -3.853 1.00 52.23 O ATOM 190 CB TYR A 13 -12.793 20.347 -6.289 1.00 40.22 C ATOM 191 CG TYR A 13 -14.217 19.999 -6.657 1.00 75.15 C ATOM 192 CD1 TYR A 13 -14.515 18.813 -7.318 1.00 43.34 C ATOM 193 CD2 TYR A 13 -15.266 20.856 -6.346 1.00 21.54 C ATOM 194 CE1 TYR A 13 -15.815 18.491 -7.658 1.00 4.15 C ATOM 195 CE2 TYR A 13 -16.569 20.541 -6.680 1.00 21.25 C ATOM 196 CZ TYR A 13 -16.838 19.358 -7.336 1.00 32.25 C ATOM 197 OH TYR A 13 -18.135 19.041 -7.671 1.00 44.31 O ATOM 0 H TYR A 13 -10.711 19.796 -4.360 1.00 22.21 H new ATOM 0 HA TYR A 13 -13.055 21.564 -4.537 1.00 32.53 H new ATOM 0 HB2 TYR A 13 -12.487 21.230 -6.850 1.00 40.22 H new ATOM 0 HB3 TYR A 13 -12.138 19.532 -6.596 1.00 40.22 H new ATOM 0 HD1 TYR A 13 -13.716 18.131 -7.570 1.00 43.34 H new ATOM 0 HD2 TYR A 13 -15.059 21.784 -5.834 1.00 21.54 H new ATOM 0 HE1 TYR A 13 -16.029 17.566 -8.173 1.00 4.15 H new ATOM 0 HE2 TYR A 13 -17.373 21.217 -6.429 1.00 21.25 H new ATOM 0 HH TYR A 13 -18.734 19.756 -7.372 1.00 44.31 H new ATOM 207 N ASP A 14 -14.432 19.820 -3.428 1.00 71.22 N ATOM 208 CA ASP A 14 -15.178 18.858 -2.625 1.00 61.32 C ATOM 209 C ASP A 14 -15.567 17.641 -3.458 1.00 73.44 C ATOM 210 O ASP A 14 -16.539 17.678 -4.214 1.00 64.01 O ATOM 211 CB ASP A 14 -16.430 19.512 -2.039 1.00 51.15 C ATOM 212 CG ASP A 14 -16.110 20.753 -1.229 1.00 61.22 C ATOM 213 OD1 ASP A 14 -15.808 20.614 -0.025 1.00 53.01 O ATOM 214 OD2 ASP A 14 -16.160 21.862 -1.799 1.00 40.54 O ATOM 0 H ASP A 14 -14.883 20.730 -3.522 1.00 71.22 H new ATOM 0 HA ASP A 14 -14.535 18.527 -1.809 1.00 61.32 H new ATOM 0 HB2 ASP A 14 -17.111 19.775 -2.848 1.00 51.15 H new ATOM 0 HB3 ASP A 14 -16.950 18.793 -1.406 1.00 51.15 H new ATOM 219 N TYR A 15 -14.803 16.564 -3.316 1.00 30.42 N ATOM 220 CA TYR A 15 -15.066 15.336 -4.058 1.00 2.22 C ATOM 221 C TYR A 15 -15.720 14.288 -3.163 1.00 25.14 C ATOM 222 O TYR A 15 -15.211 13.970 -2.088 1.00 64.12 O ATOM 223 CB TYR A 15 -13.767 14.783 -4.645 1.00 64.44 C ATOM 224 CG TYR A 15 -13.889 14.357 -6.091 1.00 41.32 C ATOM 225 CD1 TYR A 15 -14.449 13.132 -6.430 1.00 74.30 C ATOM 226 CD2 TYR A 15 -13.443 15.180 -7.118 1.00 54.02 C ATOM 227 CE1 TYR A 15 -14.563 12.738 -7.749 1.00 44.45 C ATOM 228 CE2 TYR A 15 -13.554 14.796 -8.440 1.00 60.44 C ATOM 229 CZ TYR A 15 -14.114 13.574 -8.751 1.00 30.00 C ATOM 230 OH TYR A 15 -14.225 13.187 -10.067 1.00 24.22 O ATOM 0 H TYR A 15 -13.996 16.516 -2.694 1.00 30.42 H new ATOM 0 HA TYR A 15 -15.753 15.572 -4.871 1.00 2.22 H new ATOM 0 HB2 TYR A 15 -12.989 15.542 -4.563 1.00 64.44 H new ATOM 0 HB3 TYR A 15 -13.443 13.929 -4.049 1.00 64.44 H new ATOM 0 HD1 TYR A 15 -14.802 12.476 -5.648 1.00 74.30 H new ATOM 0 HD2 TYR A 15 -13.002 16.136 -6.878 1.00 54.02 H new ATOM 0 HE1 TYR A 15 -15.001 11.782 -7.995 1.00 44.45 H new ATOM 0 HE2 TYR A 15 -13.204 15.449 -9.226 1.00 60.44 H new ATOM 0 HH TYR A 15 -13.863 13.890 -10.646 1.00 24.22 H new ATOM 240 N GLN A 16 -16.850 13.755 -3.615 1.00 40.00 N ATOM 241 CA GLN A 16 -17.574 12.742 -2.856 1.00 10.53 C ATOM 242 C GLN A 16 -17.217 11.341 -3.339 1.00 23.32 C ATOM 243 O GLN A 16 -17.387 10.362 -2.613 1.00 15.12 O ATOM 244 CB GLN A 16 -19.082 12.967 -2.975 1.00 74.22 C ATOM 245 CG GLN A 16 -19.685 13.699 -1.787 1.00 24.01 C ATOM 246 CD GLN A 16 -20.556 12.802 -0.930 1.00 12.54 C ATOM 247 OE1 GLN A 16 -20.061 11.908 -0.243 1.00 1.40 O ATOM 248 NE2 GLN A 16 -21.863 13.037 -0.965 1.00 3.52 N ATOM 0 H GLN A 16 -17.284 14.007 -4.503 1.00 40.00 H new ATOM 0 HA GLN A 16 -17.282 12.830 -1.810 1.00 10.53 H new ATOM 0 HB2 GLN A 16 -19.285 13.536 -3.882 1.00 74.22 H new ATOM 0 HB3 GLN A 16 -19.577 12.002 -3.086 1.00 74.22 H new ATOM 0 HG2 GLN A 16 -18.883 14.113 -1.175 1.00 24.01 H new ATOM 0 HG3 GLN A 16 -20.278 14.540 -2.146 1.00 24.01 H new ATOM 0 HE21 GLN A 16 -22.231 13.789 -1.548 1.00 3.52 H new ATOM 0 HE22 GLN A 16 -22.499 12.466 -0.408 1.00 3.52 H new ATOM 257 N GLU A 17 -16.720 11.253 -4.569 1.00 34.41 N ATOM 258 CA GLU A 17 -16.340 9.970 -5.148 1.00 74.45 C ATOM 259 C GLU A 17 -17.558 9.064 -5.310 1.00 62.25 C ATOM 260 O GLU A 17 -18.699 9.525 -5.275 1.00 3.22 O ATOM 261 CB GLU A 17 -15.291 9.280 -4.274 1.00 11.43 C ATOM 262 CG GLU A 17 -14.112 10.172 -3.921 1.00 70.32 C ATOM 263 CD GLU A 17 -13.317 10.596 -5.140 1.00 45.14 C ATOM 264 OE1 GLU A 17 -12.375 11.401 -4.983 1.00 3.13 O ATOM 265 OE2 GLU A 17 -13.635 10.124 -6.251 1.00 55.15 O ATOM 0 H GLU A 17 -16.571 12.054 -5.183 1.00 34.41 H new ATOM 0 HA GLU A 17 -15.914 10.158 -6.134 1.00 74.45 H new ATOM 0 HB2 GLU A 17 -15.765 8.937 -3.354 1.00 11.43 H new ATOM 0 HB3 GLU A 17 -14.924 8.394 -4.792 1.00 11.43 H new ATOM 0 HG2 GLU A 17 -14.475 11.059 -3.402 1.00 70.32 H new ATOM 0 HG3 GLU A 17 -13.456 9.644 -3.229 1.00 70.32 H new ATOM 272 N LYS A 18 -17.307 7.771 -5.489 1.00 45.43 N ATOM 273 CA LYS A 18 -18.380 6.799 -5.656 1.00 61.23 C ATOM 274 C LYS A 18 -17.824 5.380 -5.715 1.00 61.43 C ATOM 275 O LYS A 18 -18.444 4.439 -5.221 1.00 35.33 O ATOM 276 CB LYS A 18 -19.175 7.100 -6.929 1.00 31.42 C ATOM 277 CG LYS A 18 -20.564 7.653 -6.662 1.00 10.15 C ATOM 278 CD LYS A 18 -20.806 8.945 -7.424 1.00 61.23 C ATOM 279 CE LYS A 18 -22.205 8.987 -8.020 1.00 22.03 C ATOM 280 NZ LYS A 18 -22.200 8.656 -9.472 1.00 1.13 N ATOM 0 H LYS A 18 -16.369 7.372 -5.522 1.00 45.43 H new ATOM 0 HA LYS A 18 -19.043 6.875 -4.794 1.00 61.23 H new ATOM 0 HB2 LYS A 18 -18.618 7.815 -7.534 1.00 31.42 H new ATOM 0 HB3 LYS A 18 -19.264 6.186 -7.517 1.00 31.42 H new ATOM 0 HG2 LYS A 18 -21.312 6.914 -6.950 1.00 10.15 H new ATOM 0 HG3 LYS A 18 -20.686 7.831 -5.594 1.00 10.15 H new ATOM 0 HD2 LYS A 18 -20.669 9.794 -6.755 1.00 61.23 H new ATOM 0 HD3 LYS A 18 -20.067 9.043 -8.220 1.00 61.23 H new ATOM 0 HE2 LYS A 18 -22.847 8.284 -7.490 1.00 22.03 H new ATOM 0 HE3 LYS A 18 -22.632 9.980 -7.875 1.00 22.03 H new ATOM 0 HZ1 LYS A 18 -23.172 8.696 -9.840 1.00 1.13 H new ATOM 0 HZ2 LYS A 18 -21.608 9.342 -9.982 1.00 1.13 H new ATOM 0 HZ3 LYS A 18 -21.817 7.699 -9.609 1.00 1.13 H new ATOM 294 N SER A 19 -16.650 5.233 -6.322 1.00 12.41 N ATOM 295 CA SER A 19 -16.012 3.928 -6.447 1.00 42.42 C ATOM 296 C SER A 19 -15.114 3.645 -5.246 1.00 55.13 C ATOM 297 O SER A 19 -14.686 4.551 -4.532 1.00 0.44 O ATOM 298 CB SER A 19 -15.193 3.859 -7.738 1.00 1.44 C ATOM 299 OG SER A 19 -15.771 2.953 -8.661 1.00 30.23 O ATOM 0 H SER A 19 -16.122 6.002 -6.735 1.00 12.41 H new ATOM 0 HA SER A 19 -16.795 3.170 -6.480 1.00 42.42 H new ATOM 0 HB2 SER A 19 -15.132 4.850 -8.187 1.00 1.44 H new ATOM 0 HB3 SER A 19 -14.173 3.549 -7.509 1.00 1.44 H new ATOM 0 HG SER A 19 -15.230 2.928 -9.478 1.00 30.23 H new ATOM 305 N PRO A 20 -14.823 2.356 -5.018 1.00 3.02 N ATOM 306 CA PRO A 20 -13.973 1.922 -3.905 1.00 35.14 C ATOM 307 C PRO A 20 -12.514 2.319 -4.099 1.00 52.25 C ATOM 308 O PRO A 20 -11.756 2.426 -3.135 1.00 52.23 O ATOM 309 CB PRO A 20 -14.119 0.398 -3.920 1.00 55.23 C ATOM 310 CG PRO A 20 -14.479 0.067 -5.328 1.00 21.44 C ATOM 311 CD PRO A 20 -15.299 1.223 -5.829 1.00 41.00 C ATOM 0 HA PRO A 20 -14.269 2.383 -2.963 1.00 35.14 H new ATOM 0 HB2 PRO A 20 -13.192 -0.092 -3.623 1.00 55.23 H new ATOM 0 HB3 PRO A 20 -14.891 0.067 -3.225 1.00 55.23 H new ATOM 0 HG2 PRO A 20 -13.586 -0.071 -5.937 1.00 21.44 H new ATOM 0 HG3 PRO A 20 -15.045 -0.863 -5.378 1.00 21.44 H new ATOM 0 HD2 PRO A 20 -15.141 1.396 -6.893 1.00 41.00 H new ATOM 0 HD3 PRO A 20 -16.366 1.049 -5.689 1.00 41.00 H new ATOM 319 N ARG A 21 -12.127 2.537 -5.352 1.00 53.01 N ATOM 320 CA ARG A 21 -10.758 2.922 -5.673 1.00 32.02 C ATOM 321 C ARG A 21 -10.612 4.441 -5.698 1.00 31.33 C ATOM 322 O ARG A 21 -9.650 4.972 -6.251 1.00 71.35 O ATOM 323 CB ARG A 21 -10.345 2.337 -7.024 1.00 64.14 C ATOM 324 CG ARG A 21 -11.094 2.937 -8.203 1.00 31.12 C ATOM 325 CD ARG A 21 -12.210 2.020 -8.679 1.00 23.22 C ATOM 326 NE ARG A 21 -11.736 0.659 -8.916 1.00 63.12 N ATOM 327 CZ ARG A 21 -12.541 -0.392 -9.022 1.00 54.11 C ATOM 328 NH1 ARG A 21 -13.854 -0.239 -8.913 1.00 2.13 N ATOM 329 NH2 ARG A 21 -12.034 -1.599 -9.238 1.00 55.15 N ATOM 0 H ARG A 21 -12.742 2.453 -6.161 1.00 53.01 H new ATOM 0 HA ARG A 21 -10.104 2.524 -4.897 1.00 32.02 H new ATOM 0 HB2 ARG A 21 -9.276 2.493 -7.166 1.00 64.14 H new ATOM 0 HB3 ARG A 21 -10.510 1.260 -7.010 1.00 64.14 H new ATOM 0 HG2 ARG A 21 -11.512 3.902 -7.917 1.00 31.12 H new ATOM 0 HG3 ARG A 21 -10.398 3.121 -9.022 1.00 31.12 H new ATOM 0 HD2 ARG A 21 -13.007 2.002 -7.935 1.00 23.22 H new ATOM 0 HD3 ARG A 21 -12.640 2.419 -9.597 1.00 23.22 H new ATOM 0 HE ARG A 21 -10.731 0.507 -9.005 1.00 63.12 H new ATOM 0 HH11 ARG A 21 -14.247 0.687 -8.747 1.00 2.13 H new ATOM 0 HH12 ARG A 21 -14.470 -1.048 -8.995 1.00 2.13 H new ATOM 0 HH21 ARG A 21 -11.025 -1.721 -9.323 1.00 55.15 H new ATOM 0 HH22 ARG A 21 -12.653 -2.405 -9.319 1.00 55.15 H new ATOM 343 N GLU A 22 -11.574 5.133 -5.094 1.00 64.44 N ATOM 344 CA GLU A 22 -11.552 6.590 -5.049 1.00 62.12 C ATOM 345 C GLU A 22 -11.348 7.087 -3.621 1.00 25.10 C ATOM 346 O GLU A 22 -11.556 6.348 -2.659 1.00 20.13 O ATOM 347 CB GLU A 22 -12.853 7.159 -5.618 1.00 11.51 C ATOM 348 CG GLU A 22 -12.891 7.193 -7.137 1.00 25.25 C ATOM 349 CD GLU A 22 -14.158 7.828 -7.675 1.00 61.31 C ATOM 350 OE1 GLU A 22 -15.256 7.410 -7.252 1.00 31.23 O ATOM 351 OE2 GLU A 22 -14.052 8.741 -8.519 1.00 50.45 O ATOM 0 H GLU A 22 -12.377 4.708 -4.630 1.00 64.44 H new ATOM 0 HA GLU A 22 -10.716 6.935 -5.658 1.00 62.12 H new ATOM 0 HB2 GLU A 22 -13.690 6.562 -5.256 1.00 11.51 H new ATOM 0 HB3 GLU A 22 -12.994 8.170 -5.237 1.00 11.51 H new ATOM 0 HG2 GLU A 22 -12.027 7.746 -7.506 1.00 25.25 H new ATOM 0 HG3 GLU A 22 -12.807 6.177 -7.522 1.00 25.25 H new ATOM 358 N VAL A 23 -10.938 8.345 -3.491 1.00 65.23 N ATOM 359 CA VAL A 23 -10.705 8.942 -2.182 1.00 31.03 C ATOM 360 C VAL A 23 -11.550 10.197 -1.992 1.00 71.31 C ATOM 361 O VAL A 23 -11.330 11.213 -2.652 1.00 10.12 O ATOM 362 CB VAL A 23 -9.220 9.301 -1.984 1.00 55.42 C ATOM 363 CG1 VAL A 23 -9.063 10.333 -0.878 1.00 14.32 C ATOM 364 CG2 VAL A 23 -8.406 8.053 -1.680 1.00 35.13 C ATOM 0 H VAL A 23 -10.760 8.970 -4.277 1.00 65.23 H new ATOM 0 HA VAL A 23 -10.993 8.198 -1.439 1.00 31.03 H new ATOM 0 HB VAL A 23 -8.843 9.736 -2.910 1.00 55.42 H new ATOM 0 HG11 VAL A 23 -8.007 10.574 -0.753 1.00 14.32 H new ATOM 0 HG12 VAL A 23 -9.613 11.236 -1.143 1.00 14.32 H new ATOM 0 HG13 VAL A 23 -9.456 9.929 0.055 1.00 14.32 H new ATOM 0 HG21 VAL A 23 -7.360 8.326 -1.543 1.00 35.13 H new ATOM 0 HG22 VAL A 23 -8.782 7.587 -0.769 1.00 35.13 H new ATOM 0 HG23 VAL A 23 -8.493 7.351 -2.509 1.00 35.13 H new ATOM 374 N THR A 24 -12.519 10.120 -1.085 1.00 71.41 N ATOM 375 CA THR A 24 -13.398 11.248 -0.808 1.00 53.52 C ATOM 376 C THR A 24 -12.672 12.330 -0.017 1.00 42.23 C ATOM 377 O THR A 24 -12.147 12.073 1.066 1.00 43.34 O ATOM 378 CB THR A 24 -14.649 10.808 -0.024 1.00 62.52 C ATOM 379 OG1 THR A 24 -15.370 9.820 -0.768 1.00 74.43 O ATOM 380 CG2 THR A 24 -15.555 11.996 0.263 1.00 65.45 C ATOM 0 H THR A 24 -12.714 9.287 -0.530 1.00 71.41 H new ATOM 0 HA THR A 24 -13.706 11.651 -1.773 1.00 53.52 H new ATOM 0 HB THR A 24 -14.324 10.383 0.926 1.00 62.52 H new ATOM 0 HG1 THR A 24 -16.037 10.260 -1.335 1.00 74.43 H new ATOM 0 HG21 THR A 24 -16.431 11.660 0.817 1.00 65.45 H new ATOM 0 HG22 THR A 24 -15.012 12.733 0.855 1.00 65.45 H new ATOM 0 HG23 THR A 24 -15.872 12.448 -0.677 1.00 65.45 H new ATOM 388 N MET A 25 -12.646 13.541 -0.565 1.00 32.10 N ATOM 389 CA MET A 25 -11.985 14.663 0.092 1.00 70.52 C ATOM 390 C MET A 25 -12.904 15.879 0.147 1.00 31.31 C ATOM 391 O MET A 25 -13.782 16.046 -0.700 1.00 21.41 O ATOM 392 CB MET A 25 -10.691 15.020 -0.641 1.00 63.35 C ATOM 393 CG MET A 25 -10.919 15.712 -1.975 1.00 71.14 C ATOM 394 SD MET A 25 -10.514 14.660 -3.382 1.00 64.43 S ATOM 395 CE MET A 25 -9.282 15.662 -4.211 1.00 53.21 C ATOM 0 H MET A 25 -13.075 13.770 -1.462 1.00 32.10 H new ATOM 0 HA MET A 25 -11.746 14.364 1.113 1.00 70.52 H new ATOM 0 HB2 MET A 25 -10.089 15.667 -0.004 1.00 63.35 H new ATOM 0 HB3 MET A 25 -10.114 14.110 -0.807 1.00 63.35 H new ATOM 0 HG2 MET A 25 -11.962 16.021 -2.046 1.00 71.14 H new ATOM 0 HG3 MET A 25 -10.314 16.618 -2.018 1.00 71.14 H new ATOM 0 HE1 MET A 25 -8.630 15.020 -4.803 1.00 53.21 H new ATOM 0 HE2 MET A 25 -9.777 16.380 -4.865 1.00 53.21 H new ATOM 0 HE3 MET A 25 -8.689 16.197 -3.469 1.00 53.21 H new ATOM 405 N LYS A 26 -12.697 16.726 1.149 1.00 10.14 N ATOM 406 CA LYS A 26 -13.506 17.928 1.315 1.00 22.14 C ATOM 407 C LYS A 26 -12.666 19.183 1.102 1.00 64.12 C ATOM 408 O LYS A 26 -11.617 19.354 1.724 1.00 40.11 O ATOM 409 CB LYS A 26 -14.136 17.955 2.709 1.00 34.45 C ATOM 410 CG LYS A 26 -15.520 17.331 2.763 1.00 14.11 C ATOM 411 CD LYS A 26 -16.610 18.379 2.612 1.00 13.01 C ATOM 412 CE LYS A 26 -17.876 17.785 2.013 1.00 63.31 C ATOM 413 NZ LYS A 26 -18.523 18.716 1.048 1.00 41.11 N ATOM 0 H LYS A 26 -11.975 16.602 1.859 1.00 10.14 H new ATOM 0 HA LYS A 26 -14.297 17.909 0.565 1.00 22.14 H new ATOM 0 HB2 LYS A 26 -13.482 17.429 3.404 1.00 34.45 H new ATOM 0 HB3 LYS A 26 -14.199 18.988 3.050 1.00 34.45 H new ATOM 0 HG2 LYS A 26 -15.616 16.588 1.971 1.00 14.11 H new ATOM 0 HG3 LYS A 26 -15.647 16.806 3.710 1.00 14.11 H new ATOM 0 HD2 LYS A 26 -16.836 18.813 3.586 1.00 13.01 H new ATOM 0 HD3 LYS A 26 -16.252 19.189 1.977 1.00 13.01 H new ATOM 0 HE2 LYS A 26 -17.635 16.849 1.509 1.00 63.31 H new ATOM 0 HE3 LYS A 26 -18.578 17.545 2.812 1.00 63.31 H new ATOM 0 HZ1 LYS A 26 -19.093 18.172 0.369 1.00 41.11 H new ATOM 0 HZ2 LYS A 26 -19.138 19.378 1.563 1.00 41.11 H new ATOM 0 HZ3 LYS A 26 -17.791 19.249 0.537 1.00 41.11 H new ATOM 427 N LYS A 27 -13.133 20.059 0.219 1.00 12.44 N ATOM 428 CA LYS A 27 -12.427 21.301 -0.075 1.00 30.42 C ATOM 429 C LYS A 27 -11.875 21.928 1.201 1.00 14.33 C ATOM 430 O LYS A 27 -12.619 22.511 1.989 1.00 2.25 O ATOM 431 CB LYS A 27 -13.360 22.288 -0.779 1.00 74.12 C ATOM 432 CG LYS A 27 -12.640 23.481 -1.383 1.00 10.01 C ATOM 433 CD LYS A 27 -13.617 24.471 -1.996 1.00 22.44 C ATOM 434 CE LYS A 27 -14.311 25.302 -0.928 1.00 2.42 C ATOM 435 NZ LYS A 27 -14.291 26.755 -1.256 1.00 71.23 N ATOM 0 H LYS A 27 -13.998 19.932 -0.306 1.00 12.44 H new ATOM 0 HA LYS A 27 -11.591 21.067 -0.735 1.00 30.42 H new ATOM 0 HB2 LYS A 27 -13.902 21.764 -1.567 1.00 74.12 H new ATOM 0 HB3 LYS A 27 -14.102 22.645 -0.065 1.00 74.12 H new ATOM 0 HG2 LYS A 27 -12.051 23.979 -0.613 1.00 10.01 H new ATOM 0 HG3 LYS A 27 -11.942 23.137 -2.146 1.00 10.01 H new ATOM 0 HD2 LYS A 27 -13.086 25.130 -2.683 1.00 22.44 H new ATOM 0 HD3 LYS A 27 -14.362 23.933 -2.582 1.00 22.44 H new ATOM 0 HE2 LYS A 27 -15.343 24.968 -0.821 1.00 2.42 H new ATOM 0 HE3 LYS A 27 -13.823 25.140 0.033 1.00 2.42 H new ATOM 0 HZ1 LYS A 27 -14.774 27.287 -0.504 1.00 71.23 H new ATOM 0 HZ2 LYS A 27 -13.306 27.080 -1.333 1.00 71.23 H new ATOM 0 HZ3 LYS A 27 -14.779 26.913 -2.160 1.00 71.23 H new ATOM 449 N GLY A 28 -10.566 21.806 1.398 1.00 40.13 N ATOM 450 CA GLY A 28 -9.937 22.368 2.579 1.00 34.31 C ATOM 451 C GLY A 28 -9.502 21.303 3.566 1.00 35.22 C ATOM 452 O GLY A 28 -9.477 21.540 4.774 1.00 24.30 O ATOM 0 H GLY A 28 -9.929 21.328 0.760 1.00 40.13 H new ATOM 0 HA2 GLY A 28 -9.070 22.957 2.280 1.00 34.31 H new ATOM 0 HA3 GLY A 28 -10.633 23.050 3.068 1.00 34.31 H new ATOM 456 N ASP A 29 -9.162 20.126 3.052 1.00 5.24 N ATOM 457 CA ASP A 29 -8.726 19.020 3.897 1.00 11.23 C ATOM 458 C ASP A 29 -7.378 18.478 3.431 1.00 15.22 C ATOM 459 O ASP A 29 -6.966 18.707 2.294 1.00 54.04 O ATOM 460 CB ASP A 29 -9.770 17.902 3.889 1.00 40.32 C ATOM 461 CG ASP A 29 -9.395 16.768 2.956 1.00 75.42 C ATOM 462 OD1 ASP A 29 -9.109 17.043 1.772 1.00 70.45 O ATOM 463 OD2 ASP A 29 -9.388 15.605 3.410 1.00 60.51 O ATOM 0 H ASP A 29 -9.180 19.913 2.055 1.00 5.24 H new ATOM 0 HA ASP A 29 -8.614 19.395 4.914 1.00 11.23 H new ATOM 0 HB2 ASP A 29 -9.889 17.513 4.900 1.00 40.32 H new ATOM 0 HB3 ASP A 29 -10.735 18.312 3.589 1.00 40.32 H new ATOM 468 N ILE A 30 -6.697 17.760 4.317 1.00 2.35 N ATOM 469 CA ILE A 30 -5.396 17.186 3.996 1.00 0.25 C ATOM 470 C ILE A 30 -5.487 15.672 3.840 1.00 41.11 C ATOM 471 O ILE A 30 -6.225 15.005 4.566 1.00 54.03 O ATOM 472 CB ILE A 30 -4.352 17.517 5.079 1.00 2.31 C ATOM 473 CG1 ILE A 30 -3.335 18.529 4.546 1.00 70.54 C ATOM 474 CG2 ILE A 30 -3.652 16.249 5.545 1.00 2.51 C ATOM 475 CD1 ILE A 30 -2.251 17.904 3.695 1.00 11.11 C ATOM 0 H ILE A 30 -7.024 17.562 5.263 1.00 2.35 H new ATOM 0 HA ILE A 30 -5.080 17.628 3.051 1.00 0.25 H new ATOM 0 HB ILE A 30 -4.864 17.961 5.933 1.00 2.31 H new ATOM 0 HG12 ILE A 30 -3.858 19.283 3.958 1.00 70.54 H new ATOM 0 HG13 ILE A 30 -2.873 19.045 5.387 1.00 70.54 H new ATOM 0 HG21 ILE A 30 -2.917 16.499 6.310 1.00 2.51 H new ATOM 0 HG22 ILE A 30 -4.387 15.559 5.960 1.00 2.51 H new ATOM 0 HG23 ILE A 30 -3.150 15.779 4.700 1.00 2.51 H new ATOM 0 HD11 ILE A 30 -1.566 18.679 3.351 1.00 11.11 H new ATOM 0 HD12 ILE A 30 -1.702 17.170 4.286 1.00 11.11 H new ATOM 0 HD13 ILE A 30 -2.703 17.412 2.834 1.00 11.11 H new ATOM 487 N LEU A 31 -4.730 15.135 2.889 1.00 33.13 N ATOM 488 CA LEU A 31 -4.723 13.698 2.638 1.00 73.12 C ATOM 489 C LEU A 31 -3.296 13.167 2.551 1.00 41.32 C ATOM 490 O LEU A 31 -2.351 13.927 2.332 1.00 33.24 O ATOM 491 CB LEU A 31 -5.476 13.383 1.344 1.00 33.12 C ATOM 492 CG LEU A 31 -5.735 14.568 0.413 1.00 74.42 C ATOM 493 CD1 LEU A 31 -5.877 14.095 -1.026 1.00 24.23 C ATOM 494 CD2 LEU A 31 -6.978 15.328 0.851 1.00 55.44 C ATOM 0 H LEU A 31 -4.114 15.673 2.280 1.00 33.13 H new ATOM 0 HA LEU A 31 -5.224 13.206 3.472 1.00 73.12 H new ATOM 0 HB2 LEU A 31 -4.912 12.630 0.793 1.00 33.12 H new ATOM 0 HB3 LEU A 31 -6.435 12.935 1.605 1.00 33.12 H new ATOM 0 HG LEU A 31 -4.881 15.243 0.470 1.00 74.42 H new ATOM 0 HD11 LEU A 31 -6.061 14.952 -1.674 1.00 24.23 H new ATOM 0 HD12 LEU A 31 -4.960 13.595 -1.337 1.00 24.23 H new ATOM 0 HD13 LEU A 31 -6.712 13.399 -1.099 1.00 24.23 H new ATOM 0 HD21 LEU A 31 -7.147 16.168 0.177 1.00 55.44 H new ATOM 0 HD22 LEU A 31 -7.840 14.662 0.824 1.00 55.44 H new ATOM 0 HD23 LEU A 31 -6.838 15.700 1.866 1.00 55.44 H new ATOM 506 N THR A 32 -3.145 11.857 2.721 1.00 13.41 N ATOM 507 CA THR A 32 -1.834 11.225 2.661 1.00 61.51 C ATOM 508 C THR A 32 -1.598 10.576 1.302 1.00 73.13 C ATOM 509 O THR A 32 -2.239 9.582 0.957 1.00 53.20 O ATOM 510 CB THR A 32 -1.674 10.158 3.761 1.00 62.13 C ATOM 511 OG1 THR A 32 -2.290 10.608 4.973 1.00 64.33 O ATOM 512 CG2 THR A 32 -0.204 9.858 4.014 1.00 71.14 C ATOM 0 H THR A 32 -3.915 11.213 2.901 1.00 13.41 H new ATOM 0 HA THR A 32 -1.096 12.012 2.818 1.00 61.51 H new ATOM 0 HB THR A 32 -2.162 9.244 3.424 1.00 62.13 H new ATOM 0 HG1 THR A 32 -2.186 9.924 5.667 1.00 64.33 H new ATOM 0 HG21 THR A 32 -0.116 9.102 4.794 1.00 71.14 H new ATOM 0 HG22 THR A 32 0.255 9.488 3.097 1.00 71.14 H new ATOM 0 HG23 THR A 32 0.304 10.769 4.332 1.00 71.14 H new ATOM 520 N LEU A 33 -0.675 11.143 0.533 1.00 31.10 N ATOM 521 CA LEU A 33 -0.354 10.619 -0.790 1.00 22.21 C ATOM 522 C LEU A 33 0.256 9.224 -0.690 1.00 1.31 C ATOM 523 O LEU A 33 0.983 8.919 0.257 1.00 40.34 O ATOM 524 CB LEU A 33 0.612 11.560 -1.512 1.00 62.31 C ATOM 525 CG LEU A 33 -0.029 12.643 -2.381 1.00 31.35 C ATOM 526 CD1 LEU A 33 -0.568 12.043 -3.670 1.00 52.20 C ATOM 527 CD2 LEU A 33 -1.137 13.353 -1.616 1.00 70.42 C ATOM 0 H LEU A 33 -0.136 11.966 0.803 1.00 31.10 H new ATOM 0 HA LEU A 33 -1.280 10.550 -1.361 1.00 22.21 H new ATOM 0 HB2 LEU A 33 1.240 12.046 -0.765 1.00 62.31 H new ATOM 0 HB3 LEU A 33 1.270 10.960 -2.141 1.00 62.31 H new ATOM 0 HG LEU A 33 0.735 13.376 -2.638 1.00 31.35 H new ATOM 0 HD11 LEU A 33 -1.020 12.828 -4.276 1.00 52.20 H new ATOM 0 HD12 LEU A 33 0.248 11.581 -4.226 1.00 52.20 H new ATOM 0 HD13 LEU A 33 -1.319 11.289 -3.434 1.00 52.20 H new ATOM 0 HD21 LEU A 33 -1.582 14.120 -2.249 1.00 70.42 H new ATOM 0 HD22 LEU A 33 -1.901 12.631 -1.329 1.00 70.42 H new ATOM 0 HD23 LEU A 33 -0.722 13.817 -0.721 1.00 70.42 H new ATOM 539 N LEU A 34 -0.042 8.382 -1.673 1.00 35.14 N ATOM 540 CA LEU A 34 0.478 7.019 -1.697 1.00 43.40 C ATOM 541 C LEU A 34 1.312 6.777 -2.951 1.00 53.44 C ATOM 542 O LEU A 34 2.502 6.478 -2.869 1.00 60.12 O ATOM 543 CB LEU A 34 -0.671 6.012 -1.632 1.00 60.13 C ATOM 544 CG LEU A 34 -0.936 5.383 -0.264 1.00 12.21 C ATOM 545 CD1 LEU A 34 -2.420 5.105 -0.083 1.00 33.21 C ATOM 546 CD2 LEU A 34 -0.128 4.105 -0.099 1.00 23.44 C ATOM 0 H LEU A 34 -0.641 8.619 -2.464 1.00 35.14 H new ATOM 0 HA LEU A 34 1.119 6.885 -0.825 1.00 43.40 H new ATOM 0 HB2 LEU A 34 -1.583 6.509 -1.964 1.00 60.13 H new ATOM 0 HB3 LEU A 34 -0.467 5.212 -2.344 1.00 60.13 H new ATOM 0 HG LEU A 34 -0.623 6.088 0.506 1.00 12.21 H new ATOM 0 HD11 LEU A 34 -2.590 4.657 0.896 1.00 33.21 H new ATOM 0 HD12 LEU A 34 -2.977 6.039 -0.156 1.00 33.21 H new ATOM 0 HD13 LEU A 34 -2.759 4.419 -0.859 1.00 33.21 H new ATOM 0 HD21 LEU A 34 -0.329 3.671 0.880 1.00 23.44 H new ATOM 0 HD22 LEU A 34 -0.409 3.394 -0.876 1.00 23.44 H new ATOM 0 HD23 LEU A 34 0.935 4.333 -0.183 1.00 23.44 H new ATOM 558 N ASN A 35 0.678 6.911 -4.112 1.00 13.42 N ATOM 559 CA ASN A 35 1.361 6.709 -5.384 1.00 63.11 C ATOM 560 C ASN A 35 2.000 8.006 -5.871 1.00 2.11 C ATOM 561 O ASN A 35 3.224 8.142 -5.879 1.00 55.55 O ATOM 562 CB ASN A 35 0.381 6.184 -6.435 1.00 45.04 C ATOM 563 CG ASN A 35 1.042 5.962 -7.782 1.00 44.52 C ATOM 564 OD1 ASN A 35 2.235 5.378 -7.767 1.00 0.33 O flip ATOM 565 ND2 ASN A 35 0.487 6.312 -8.824 1.00 11.41 N flip ATOM 0 H ASN A 35 -0.308 7.159 -4.197 1.00 13.42 H new ATOM 0 HA ASN A 35 2.149 5.972 -5.231 1.00 63.11 H new ATOM 0 HB2 ASN A 35 -0.053 5.246 -6.087 1.00 45.04 H new ATOM 0 HB3 ASN A 35 -0.440 6.892 -6.548 1.00 45.04 H new ATOM 0 HD21 ASN A 35 -0.430 6.757 -8.789 1.00 11.41 H new ATOM 0 HD22 ASN A 35 0.944 6.157 -9.722 1.00 11.41 H new ATOM 572 N SER A 36 1.163 8.956 -6.275 1.00 2.32 N ATOM 573 CA SER A 36 1.646 10.242 -6.766 1.00 73.31 C ATOM 574 C SER A 36 2.387 10.074 -8.089 1.00 2.11 C ATOM 575 O SER A 36 3.144 10.952 -8.506 1.00 72.44 O ATOM 576 CB SER A 36 2.565 10.894 -5.732 1.00 42.20 C ATOM 577 OG SER A 36 1.945 12.020 -5.136 1.00 53.33 O ATOM 0 H SER A 36 0.148 8.860 -6.272 1.00 2.32 H new ATOM 0 HA SER A 36 0.783 10.887 -6.932 1.00 73.31 H new ATOM 0 HB2 SER A 36 2.824 10.168 -4.962 1.00 42.20 H new ATOM 0 HB3 SER A 36 3.497 11.198 -6.209 1.00 42.20 H new ATOM 0 HG SER A 36 2.552 12.418 -4.478 1.00 53.33 H new ATOM 583 N THR A 37 2.165 8.940 -8.745 1.00 72.52 N ATOM 584 CA THR A 37 2.812 8.654 -10.020 1.00 15.42 C ATOM 585 C THR A 37 1.877 8.947 -11.188 1.00 61.11 C ATOM 586 O THR A 37 2.319 9.357 -12.261 1.00 33.24 O ATOM 587 CB THR A 37 3.272 7.187 -10.100 1.00 72.43 C ATOM 588 OG1 THR A 37 4.153 6.889 -9.012 1.00 1.14 O ATOM 589 CG2 THR A 37 3.977 6.912 -11.420 1.00 1.31 C ATOM 0 H THR A 37 1.541 8.204 -8.414 1.00 72.52 H new ATOM 0 HA THR A 37 3.685 9.304 -10.085 1.00 15.42 H new ATOM 0 HB THR A 37 2.390 6.549 -10.037 1.00 72.43 H new ATOM 0 HG1 THR A 37 3.696 6.305 -8.371 1.00 1.14 H new ATOM 0 HG21 THR A 37 4.293 5.869 -11.453 1.00 1.31 H new ATOM 0 HG22 THR A 37 3.294 7.111 -12.246 1.00 1.31 H new ATOM 0 HG23 THR A 37 4.850 7.559 -11.508 1.00 1.31 H new ATOM 597 N ASN A 38 0.583 8.734 -10.972 1.00 70.04 N ATOM 598 CA ASN A 38 -0.414 8.975 -12.009 1.00 14.33 C ATOM 599 C ASN A 38 -1.065 10.344 -11.829 1.00 60.44 C ATOM 600 O ASN A 38 -1.970 10.511 -11.012 1.00 74.01 O ATOM 601 CB ASN A 38 -1.484 7.882 -11.981 1.00 33.14 C ATOM 602 CG ASN A 38 -2.640 8.180 -12.916 1.00 61.53 C ATOM 603 OD1 ASN A 38 -3.806 8.071 -12.535 1.00 65.34 O ATOM 604 ND2 ASN A 38 -2.321 8.557 -14.149 1.00 2.32 N ATOM 0 H ASN A 38 0.200 8.395 -10.089 1.00 70.04 H new ATOM 0 HA ASN A 38 0.090 8.956 -12.975 1.00 14.33 H new ATOM 0 HB2 ASN A 38 -1.033 6.929 -12.258 1.00 33.14 H new ATOM 0 HB3 ASN A 38 -1.862 7.773 -10.964 1.00 33.14 H new ATOM 0 HD21 ASN A 38 -3.056 8.770 -14.824 1.00 2.32 H new ATOM 0 HD22 ASN A 38 -1.341 8.634 -14.421 1.00 2.32 H new ATOM 611 N LYS A 39 -0.598 11.320 -12.600 1.00 4.23 N ATOM 612 CA LYS A 39 -1.134 12.674 -12.529 1.00 2.32 C ATOM 613 C LYS A 39 -2.659 12.658 -12.553 1.00 21.54 C ATOM 614 O LYS A 39 -3.309 13.272 -11.707 1.00 11.30 O ATOM 615 CB LYS A 39 -0.604 13.516 -13.692 1.00 53.10 C ATOM 616 CG LYS A 39 -1.272 14.875 -13.813 1.00 1.03 C ATOM 617 CD LYS A 39 -0.749 15.649 -15.011 1.00 65.01 C ATOM 618 CE LYS A 39 -0.088 16.952 -14.588 1.00 22.02 C ATOM 619 NZ LYS A 39 0.547 17.651 -15.739 1.00 0.51 N ATOM 0 H LYS A 39 0.151 11.198 -13.282 1.00 4.23 H new ATOM 0 HA LYS A 39 -0.808 13.118 -11.588 1.00 2.32 H new ATOM 0 HB2 LYS A 39 0.469 13.658 -13.567 1.00 53.10 H new ATOM 0 HB3 LYS A 39 -0.747 12.966 -14.622 1.00 53.10 H new ATOM 0 HG2 LYS A 39 -2.350 14.744 -13.906 1.00 1.03 H new ATOM 0 HG3 LYS A 39 -1.097 15.449 -12.903 1.00 1.03 H new ATOM 0 HD2 LYS A 39 -0.031 15.036 -15.556 1.00 65.01 H new ATOM 0 HD3 LYS A 39 -1.571 15.862 -15.695 1.00 65.01 H new ATOM 0 HE2 LYS A 39 -0.832 17.605 -14.132 1.00 22.02 H new ATOM 0 HE3 LYS A 39 0.665 16.747 -13.827 1.00 22.02 H new ATOM 0 HZ1 LYS A 39 0.986 18.534 -15.409 1.00 0.51 H new ATOM 0 HZ2 LYS A 39 1.275 17.038 -16.159 1.00 0.51 H new ATOM 0 HZ3 LYS A 39 -0.176 17.870 -16.454 1.00 0.51 H new ATOM 633 N ASP A 40 -3.223 11.950 -13.525 1.00 30.52 N ATOM 634 CA ASP A 40 -4.672 11.851 -13.657 1.00 20.43 C ATOM 635 C ASP A 40 -5.316 11.491 -12.321 1.00 40.43 C ATOM 636 O ASP A 40 -6.292 12.115 -11.904 1.00 72.34 O ATOM 637 CB ASP A 40 -5.039 10.806 -14.712 1.00 33.14 C ATOM 638 CG ASP A 40 -6.538 10.632 -14.856 1.00 73.45 C ATOM 639 OD1 ASP A 40 -6.963 9.632 -15.473 1.00 61.13 O ATOM 640 OD2 ASP A 40 -7.287 11.494 -14.352 1.00 41.43 O ATOM 0 H ASP A 40 -2.699 11.436 -14.233 1.00 30.52 H new ATOM 0 HA ASP A 40 -5.051 12.823 -13.972 1.00 20.43 H new ATOM 0 HB2 ASP A 40 -4.616 11.100 -15.673 1.00 33.14 H new ATOM 0 HB3 ASP A 40 -4.589 9.850 -14.444 1.00 33.14 H new ATOM 645 N TRP A 41 -4.764 10.483 -11.657 1.00 22.13 N ATOM 646 CA TRP A 41 -5.285 10.040 -10.369 1.00 35.04 C ATOM 647 C TRP A 41 -4.150 9.707 -9.407 1.00 12.32 C ATOM 648 O TRP A 41 -3.360 8.797 -9.656 1.00 72.13 O ATOM 649 CB TRP A 41 -6.188 8.819 -10.553 1.00 52.13 C ATOM 650 CG TRP A 41 -7.550 9.161 -11.077 1.00 50.25 C ATOM 651 CD1 TRP A 41 -7.946 9.175 -12.385 1.00 24.45 C ATOM 652 CD2 TRP A 41 -8.695 9.541 -10.306 1.00 3.11 C ATOM 653 NE1 TRP A 41 -9.267 9.540 -12.472 1.00 33.10 N ATOM 654 CE2 TRP A 41 -9.750 9.769 -11.211 1.00 1.33 C ATOM 655 CE3 TRP A 41 -8.932 9.709 -8.939 1.00 24.41 C ATOM 656 CZ2 TRP A 41 -11.019 10.157 -10.791 1.00 35.13 C ATOM 657 CZ3 TRP A 41 -10.192 10.094 -8.524 1.00 31.33 C ATOM 658 CH2 TRP A 41 -11.223 10.314 -9.447 1.00 33.34 C ATOM 0 H TRP A 41 -3.956 9.957 -11.989 1.00 22.13 H new ATOM 0 HA TRP A 41 -5.870 10.855 -9.943 1.00 35.04 H new ATOM 0 HB2 TRP A 41 -5.708 8.121 -11.238 1.00 52.13 H new ATOM 0 HB3 TRP A 41 -6.293 8.306 -9.597 1.00 52.13 H new ATOM 0 HD1 TRP A 41 -7.313 8.934 -13.226 1.00 24.45 H new ATOM 0 HE1 TRP A 41 -9.802 9.627 -13.336 1.00 33.10 H new ATOM 0 HE3 TRP A 41 -8.144 9.541 -8.220 1.00 24.41 H new ATOM 0 HZ2 TRP A 41 -11.815 10.328 -11.501 1.00 35.13 H new ATOM 0 HZ3 TRP A 41 -10.386 10.228 -7.470 1.00 31.33 H new ATOM 0 HH2 TRP A 41 -12.198 10.613 -9.091 1.00 33.34 H new ATOM 669 N TRP A 42 -4.075 10.450 -8.308 1.00 60.42 N ATOM 670 CA TRP A 42 -3.035 10.232 -7.309 1.00 11.12 C ATOM 671 C TRP A 42 -3.562 9.396 -6.148 1.00 14.43 C ATOM 672 O TRP A 42 -4.331 9.883 -5.318 1.00 23.03 O ATOM 673 CB TRP A 42 -2.508 11.572 -6.791 1.00 72.43 C ATOM 674 CG TRP A 42 -1.565 12.246 -7.741 1.00 55.14 C ATOM 675 CD1 TRP A 42 -0.779 11.644 -8.681 1.00 65.31 C ATOM 676 CD2 TRP A 42 -1.310 13.651 -7.842 1.00 41.21 C ATOM 677 NE1 TRP A 42 -0.049 12.590 -9.360 1.00 31.21 N ATOM 678 CE2 TRP A 42 -0.358 13.829 -8.865 1.00 4.12 C ATOM 679 CE3 TRP A 42 -1.794 14.776 -7.170 1.00 11.43 C ATOM 680 CZ2 TRP A 42 0.119 15.086 -9.228 1.00 15.24 C ATOM 681 CZ3 TRP A 42 -1.320 16.023 -7.531 1.00 14.32 C ATOM 682 CH2 TRP A 42 -0.373 16.170 -8.552 1.00 43.44 C ATOM 0 H TRP A 42 -4.721 11.208 -8.087 1.00 60.42 H new ATOM 0 HA TRP A 42 -2.219 9.687 -7.783 1.00 11.12 H new ATOM 0 HB2 TRP A 42 -3.351 12.235 -6.595 1.00 72.43 H new ATOM 0 HB3 TRP A 42 -2.001 11.412 -5.839 1.00 72.43 H new ATOM 0 HD1 TRP A 42 -0.737 10.580 -8.864 1.00 65.31 H new ATOM 0 HE1 TRP A 42 0.615 12.400 -10.111 1.00 31.21 H new ATOM 0 HE3 TRP A 42 -2.526 14.673 -6.382 1.00 11.43 H new ATOM 0 HZ2 TRP A 42 0.850 15.201 -10.014 1.00 15.24 H new ATOM 0 HZ3 TRP A 42 -1.686 16.899 -7.017 1.00 14.32 H new ATOM 0 HH2 TRP A 42 -0.024 17.158 -8.811 1.00 43.44 H new ATOM 693 N LYS A 43 -3.145 8.136 -6.094 1.00 52.01 N ATOM 694 CA LYS A 43 -3.574 7.232 -5.033 1.00 50.15 C ATOM 695 C LYS A 43 -3.193 7.782 -3.663 1.00 25.22 C ATOM 696 O LYS A 43 -2.043 8.156 -3.431 1.00 1.40 O ATOM 697 CB LYS A 43 -2.951 5.849 -5.231 1.00 64.54 C ATOM 698 CG LYS A 43 -3.300 4.861 -4.131 1.00 44.22 C ATOM 699 CD LYS A 43 -2.131 3.943 -3.814 1.00 42.34 C ATOM 700 CE LYS A 43 -2.255 2.612 -4.540 1.00 0.13 C ATOM 701 NZ LYS A 43 -1.539 2.623 -5.845 1.00 62.13 N ATOM 0 H LYS A 43 -2.510 7.717 -6.773 1.00 52.01 H new ATOM 0 HA LYS A 43 -4.659 7.145 -5.080 1.00 50.15 H new ATOM 0 HB2 LYS A 43 -3.280 5.445 -6.188 1.00 64.54 H new ATOM 0 HB3 LYS A 43 -1.867 5.952 -5.285 1.00 64.54 H new ATOM 0 HG2 LYS A 43 -3.591 5.404 -3.232 1.00 44.22 H new ATOM 0 HG3 LYS A 43 -4.160 4.265 -4.436 1.00 44.22 H new ATOM 0 HD2 LYS A 43 -1.198 4.429 -4.099 1.00 42.34 H new ATOM 0 HD3 LYS A 43 -2.084 3.769 -2.739 1.00 42.34 H new ATOM 0 HE2 LYS A 43 -1.853 1.817 -3.912 1.00 0.13 H new ATOM 0 HE3 LYS A 43 -3.308 2.385 -4.706 1.00 0.13 H new ATOM 0 HZ1 LYS A 43 -1.648 1.698 -6.308 1.00 62.13 H new ATOM 0 HZ2 LYS A 43 -1.939 3.365 -6.454 1.00 62.13 H new ATOM 0 HZ3 LYS A 43 -0.529 2.814 -5.685 1.00 62.13 H new ATOM 715 N VAL A 44 -4.164 7.826 -2.757 1.00 10.15 N ATOM 716 CA VAL A 44 -3.929 8.327 -1.408 1.00 11.52 C ATOM 717 C VAL A 44 -4.696 7.508 -0.376 1.00 2.34 C ATOM 718 O VAL A 44 -5.528 6.672 -0.727 1.00 3.44 O ATOM 719 CB VAL A 44 -4.338 9.807 -1.280 1.00 34.23 C ATOM 720 CG1 VAL A 44 -3.645 10.647 -2.342 1.00 33.42 C ATOM 721 CG2 VAL A 44 -5.850 9.951 -1.376 1.00 44.43 C ATOM 0 H VAL A 44 -5.121 7.521 -2.933 1.00 10.15 H new ATOM 0 HA VAL A 44 -2.860 8.235 -1.218 1.00 11.52 H new ATOM 0 HB VAL A 44 -4.022 10.170 -0.302 1.00 34.23 H new ATOM 0 HG11 VAL A 44 -3.946 11.689 -2.236 1.00 33.42 H new ATOM 0 HG12 VAL A 44 -2.565 10.567 -2.221 1.00 33.42 H new ATOM 0 HG13 VAL A 44 -3.927 10.287 -3.332 1.00 33.42 H new ATOM 0 HG21 VAL A 44 -6.122 11.002 -1.284 1.00 44.43 H new ATOM 0 HG22 VAL A 44 -6.191 9.571 -2.339 1.00 44.43 H new ATOM 0 HG23 VAL A 44 -6.321 9.383 -0.574 1.00 44.43 H new ATOM 731 N GLU A 45 -4.410 7.755 0.899 1.00 65.11 N ATOM 732 CA GLU A 45 -5.073 7.039 1.982 1.00 3.05 C ATOM 733 C GLU A 45 -5.780 8.010 2.924 1.00 43.15 C ATOM 734 O GLU A 45 -5.170 8.946 3.441 1.00 24.23 O ATOM 735 CB GLU A 45 -4.060 6.200 2.764 1.00 4.24 C ATOM 736 CG GLU A 45 -4.611 5.633 4.061 1.00 34.34 C ATOM 737 CD GLU A 45 -3.635 4.700 4.752 1.00 11.52 C ATOM 738 OE1 GLU A 45 -2.416 4.960 4.679 1.00 25.33 O ATOM 739 OE2 GLU A 45 -4.090 3.712 5.365 1.00 1.31 O ATOM 0 H GLU A 45 -3.724 8.445 1.206 1.00 65.11 H new ATOM 0 HA GLU A 45 -5.819 6.378 1.542 1.00 3.05 H new ATOM 0 HB2 GLU A 45 -3.718 5.378 2.134 1.00 4.24 H new ATOM 0 HB3 GLU A 45 -3.188 6.814 2.988 1.00 4.24 H new ATOM 0 HG2 GLU A 45 -4.862 6.453 4.734 1.00 34.34 H new ATOM 0 HG3 GLU A 45 -5.537 5.096 3.854 1.00 34.34 H new ATOM 746 N VAL A 46 -7.071 7.781 3.140 1.00 71.01 N ATOM 747 CA VAL A 46 -7.862 8.634 4.019 1.00 52.25 C ATOM 748 C VAL A 46 -8.865 7.815 4.823 1.00 21.12 C ATOM 749 O VAL A 46 -9.575 6.973 4.276 1.00 74.03 O ATOM 750 CB VAL A 46 -8.620 9.712 3.221 1.00 45.41 C ATOM 751 CG1 VAL A 46 -7.671 10.818 2.783 1.00 21.03 C ATOM 752 CG2 VAL A 46 -9.320 9.093 2.021 1.00 43.34 C ATOM 0 H VAL A 46 -7.592 7.012 2.718 1.00 71.01 H new ATOM 0 HA VAL A 46 -7.164 9.120 4.701 1.00 52.25 H new ATOM 0 HB VAL A 46 -9.379 10.152 3.868 1.00 45.41 H new ATOM 0 HG11 VAL A 46 -8.224 11.570 2.221 1.00 21.03 H new ATOM 0 HG12 VAL A 46 -7.220 11.280 3.661 1.00 21.03 H new ATOM 0 HG13 VAL A 46 -6.888 10.397 2.153 1.00 21.03 H new ATOM 0 HG21 VAL A 46 -9.850 9.869 1.469 1.00 43.34 H new ATOM 0 HG22 VAL A 46 -8.581 8.625 1.370 1.00 43.34 H new ATOM 0 HG23 VAL A 46 -10.031 8.341 2.363 1.00 43.34 H new ATOM 762 N ASN A 47 -8.917 8.068 6.127 1.00 41.21 N ATOM 763 CA ASN A 47 -9.833 7.354 7.008 1.00 32.34 C ATOM 764 C ASN A 47 -9.892 5.873 6.646 1.00 33.35 C ATOM 765 O ASN A 47 -10.924 5.374 6.196 1.00 21.13 O ATOM 766 CB ASN A 47 -11.233 7.966 6.928 1.00 40.11 C ATOM 767 CG ASN A 47 -11.569 8.459 5.534 1.00 50.22 C ATOM 768 OD1 ASN A 47 -11.331 9.620 5.200 1.00 64.14 O ATOM 769 ND2 ASN A 47 -12.126 7.577 4.713 1.00 72.24 N ATOM 0 H ASN A 47 -8.335 8.762 6.596 1.00 41.21 H new ATOM 0 HA ASN A 47 -9.462 7.446 8.029 1.00 32.34 H new ATOM 0 HB2 ASN A 47 -11.969 7.223 7.235 1.00 40.11 H new ATOM 0 HB3 ASN A 47 -11.305 8.796 7.631 1.00 40.11 H new ATOM 0 HD21 ASN A 47 -12.375 7.851 3.763 1.00 72.24 H new ATOM 0 HD22 ASN A 47 -12.305 6.625 5.033 1.00 72.24 H new ATOM 776 N ASP A 48 -8.779 5.176 6.847 1.00 75.40 N ATOM 777 CA ASP A 48 -8.704 3.751 6.544 1.00 54.13 C ATOM 778 C ASP A 48 -9.406 3.439 5.226 1.00 60.54 C ATOM 779 O ASP A 48 -10.035 2.391 5.079 1.00 32.53 O ATOM 780 CB ASP A 48 -9.330 2.933 7.675 1.00 43.51 C ATOM 781 CG ASP A 48 -8.765 1.529 7.755 1.00 62.24 C ATOM 782 OD1 ASP A 48 -9.363 0.687 8.458 1.00 41.44 O ATOM 783 OD2 ASP A 48 -7.725 1.271 7.113 1.00 31.32 O ATOM 0 H ASP A 48 -7.916 5.574 7.218 1.00 75.40 H new ATOM 0 HA ASP A 48 -7.653 3.480 6.449 1.00 54.13 H new ATOM 0 HB2 ASP A 48 -9.163 3.443 8.624 1.00 43.51 H new ATOM 0 HB3 ASP A 48 -10.409 2.880 7.527 1.00 43.51 H new ATOM 788 N ARG A 49 -9.294 4.355 4.270 1.00 60.04 N ATOM 789 CA ARG A 49 -9.919 4.178 2.965 1.00 54.14 C ATOM 790 C ARG A 49 -9.068 4.805 1.864 1.00 21.33 C ATOM 791 O ARG A 49 -9.288 5.951 1.474 1.00 24.01 O ATOM 792 CB ARG A 49 -11.318 4.798 2.957 1.00 21.14 C ATOM 793 CG ARG A 49 -12.439 3.772 2.935 1.00 21.35 C ATOM 794 CD ARG A 49 -12.588 3.139 1.561 1.00 62.41 C ATOM 795 NE ARG A 49 -13.917 3.360 0.998 1.00 60.54 N ATOM 796 CZ ARG A 49 -15.011 2.747 1.435 1.00 75.34 C ATOM 797 NH1 ARG A 49 -14.935 1.880 2.435 1.00 14.34 N ATOM 798 NH2 ARG A 49 -16.185 3.001 0.871 1.00 75.53 N ATOM 0 H ARG A 49 -8.776 5.227 4.375 1.00 60.04 H new ATOM 0 HA ARG A 49 -10.001 3.108 2.773 1.00 54.14 H new ATOM 0 HB2 ARG A 49 -11.432 5.429 3.839 1.00 21.14 H new ATOM 0 HB3 ARG A 49 -11.414 5.447 2.086 1.00 21.14 H new ATOM 0 HG2 ARG A 49 -12.238 2.996 3.674 1.00 21.35 H new ATOM 0 HG3 ARG A 49 -13.376 4.250 3.220 1.00 21.35 H new ATOM 0 HD2 ARG A 49 -11.836 3.552 0.888 1.00 62.41 H new ATOM 0 HD3 ARG A 49 -12.398 2.068 1.633 1.00 62.41 H new ATOM 0 HE ARG A 49 -14.010 4.021 0.227 1.00 60.54 H new ATOM 0 HH11 ARG A 49 -14.034 1.682 2.871 1.00 14.34 H new ATOM 0 HH12 ARG A 49 -15.777 1.411 2.768 1.00 14.34 H new ATOM 0 HH21 ARG A 49 -16.248 3.667 0.101 1.00 75.53 H new ATOM 0 HH22 ARG A 49 -17.025 2.530 1.207 1.00 75.53 H new ATOM 812 N GLN A 50 -8.096 4.044 1.370 1.00 53.53 N ATOM 813 CA GLN A 50 -7.212 4.526 0.316 1.00 44.34 C ATOM 814 C GLN A 50 -7.755 4.159 -1.061 1.00 62.43 C ATOM 815 O GLN A 50 -8.398 3.124 -1.230 1.00 34.22 O ATOM 816 CB GLN A 50 -5.807 3.946 0.494 1.00 15.45 C ATOM 817 CG GLN A 50 -5.702 2.479 0.112 1.00 31.13 C ATOM 818 CD GLN A 50 -5.103 2.276 -1.266 1.00 12.25 C ATOM 819 OE1 GLN A 50 -3.799 2.495 -1.382 1.00 52.10 O flip ATOM 820 NE2 GLN A 50 -5.805 1.927 -2.215 1.00 64.33 N flip ATOM 0 H GLN A 50 -7.901 3.093 1.683 1.00 53.53 H new ATOM 0 HA GLN A 50 -7.161 5.612 0.389 1.00 44.34 H new ATOM 0 HB2 GLN A 50 -5.106 4.521 -0.111 1.00 15.45 H new ATOM 0 HB3 GLN A 50 -5.503 4.065 1.534 1.00 15.45 H new ATOM 0 HG2 GLN A 50 -5.091 1.958 0.850 1.00 31.13 H new ATOM 0 HG3 GLN A 50 -6.694 2.028 0.143 1.00 31.13 H new ATOM 0 HE21 GLN A 50 -6.804 1.770 -2.080 1.00 64.33 H new ATOM 0 HE22 GLN A 50 -5.388 1.795 -3.136 1.00 64.33 H new ATOM 829 N GLY A 51 -7.491 5.014 -2.044 1.00 40.42 N ATOM 830 CA GLY A 51 -7.961 4.762 -3.394 1.00 31.03 C ATOM 831 C GLY A 51 -7.260 5.626 -4.423 1.00 64.42 C ATOM 832 O GLY A 51 -6.069 5.450 -4.684 1.00 73.02 O ATOM 0 H GLY A 51 -6.960 5.877 -1.930 1.00 40.42 H new ATOM 0 HA2 GLY A 51 -7.805 3.711 -3.639 1.00 31.03 H new ATOM 0 HA3 GLY A 51 -9.035 4.945 -3.442 1.00 31.03 H new ATOM 836 N PHE A 52 -7.998 6.561 -5.011 1.00 75.42 N ATOM 837 CA PHE A 52 -7.441 7.453 -6.020 1.00 44.34 C ATOM 838 C PHE A 52 -7.994 8.867 -5.862 1.00 61.50 C ATOM 839 O PHE A 52 -9.208 9.071 -5.840 1.00 4.43 O ATOM 840 CB PHE A 52 -7.749 6.927 -7.424 1.00 2.13 C ATOM 841 CG PHE A 52 -6.980 5.687 -7.781 1.00 53.11 C ATOM 842 CD1 PHE A 52 -5.604 5.642 -7.631 1.00 64.13 C ATOM 843 CD2 PHE A 52 -7.635 4.567 -8.267 1.00 63.34 C ATOM 844 CE1 PHE A 52 -4.893 4.502 -7.959 1.00 14.21 C ATOM 845 CE2 PHE A 52 -6.930 3.424 -8.596 1.00 41.22 C ATOM 846 CZ PHE A 52 -5.558 3.392 -8.443 1.00 4.30 C ATOM 0 H PHE A 52 -8.984 6.721 -4.806 1.00 75.42 H new ATOM 0 HA PHE A 52 -6.360 7.487 -5.881 1.00 44.34 H new ATOM 0 HB2 PHE A 52 -8.816 6.717 -7.499 1.00 2.13 H new ATOM 0 HB3 PHE A 52 -7.525 7.706 -8.153 1.00 2.13 H new ATOM 0 HD1 PHE A 52 -5.080 6.508 -7.253 1.00 64.13 H new ATOM 0 HD2 PHE A 52 -8.708 4.587 -8.390 1.00 63.34 H new ATOM 0 HE1 PHE A 52 -3.820 4.480 -7.837 1.00 14.21 H new ATOM 0 HE2 PHE A 52 -7.452 2.557 -8.972 1.00 41.22 H new ATOM 0 HZ PHE A 52 -5.006 2.501 -8.701 1.00 4.30 H new ATOM 856 N VAL A 53 -7.094 9.839 -5.752 1.00 33.13 N ATOM 857 CA VAL A 53 -7.491 11.233 -5.596 1.00 1.32 C ATOM 858 C VAL A 53 -7.167 12.040 -6.848 1.00 42.10 C ATOM 859 O VAL A 53 -6.098 11.906 -7.444 1.00 3.03 O ATOM 860 CB VAL A 53 -6.794 11.883 -4.385 1.00 75.13 C ATOM 861 CG1 VAL A 53 -5.655 12.781 -4.843 1.00 55.10 C ATOM 862 CG2 VAL A 53 -7.798 12.664 -3.550 1.00 24.11 C ATOM 0 H VAL A 53 -6.086 9.687 -5.768 1.00 33.13 H new ATOM 0 HA VAL A 53 -8.569 11.239 -5.432 1.00 1.32 H new ATOM 0 HB VAL A 53 -6.373 11.094 -3.762 1.00 75.13 H new ATOM 0 HG11 VAL A 53 -5.175 13.231 -3.974 1.00 55.10 H new ATOM 0 HG12 VAL A 53 -4.925 12.189 -5.395 1.00 55.10 H new ATOM 0 HG13 VAL A 53 -6.048 13.567 -5.488 1.00 55.10 H new ATOM 0 HG21 VAL A 53 -7.289 13.117 -2.699 1.00 24.11 H new ATOM 0 HG22 VAL A 53 -8.249 13.446 -4.161 1.00 24.11 H new ATOM 0 HG23 VAL A 53 -8.576 11.990 -3.191 1.00 24.11 H new ATOM 872 N PRO A 54 -8.111 12.900 -7.259 1.00 21.13 N ATOM 873 CA PRO A 54 -7.949 13.747 -8.444 1.00 65.10 C ATOM 874 C PRO A 54 -6.905 14.839 -8.237 1.00 41.43 C ATOM 875 O PRO A 54 -7.056 15.698 -7.369 1.00 43.53 O ATOM 876 CB PRO A 54 -9.337 14.363 -8.633 1.00 31.22 C ATOM 877 CG PRO A 54 -9.949 14.341 -7.275 1.00 31.23 C ATOM 878 CD PRO A 54 -9.409 13.112 -6.597 1.00 73.42 C ATOM 0 HA PRO A 54 -7.599 13.179 -9.306 1.00 65.10 H new ATOM 0 HB2 PRO A 54 -9.270 15.380 -9.020 1.00 31.22 H new ATOM 0 HB3 PRO A 54 -9.931 13.789 -9.344 1.00 31.22 H new ATOM 0 HG2 PRO A 54 -9.691 15.240 -6.716 1.00 31.23 H new ATOM 0 HG3 PRO A 54 -11.037 14.306 -7.338 1.00 31.23 H new ATOM 0 HD2 PRO A 54 -9.293 13.263 -5.524 1.00 73.42 H new ATOM 0 HD3 PRO A 54 -10.072 12.257 -6.728 1.00 73.42 H new ATOM 886 N ALA A 55 -5.847 14.800 -9.041 1.00 10.32 N ATOM 887 CA ALA A 55 -4.780 15.789 -8.947 1.00 62.41 C ATOM 888 C ALA A 55 -5.303 17.191 -9.238 1.00 12.11 C ATOM 889 O ALA A 55 -5.162 18.099 -8.419 1.00 61.30 O ATOM 890 CB ALA A 55 -3.649 15.437 -9.902 1.00 71.44 C ATOM 0 H ALA A 55 -5.706 14.095 -9.764 1.00 10.32 H new ATOM 0 HA ALA A 55 -4.397 15.777 -7.927 1.00 62.41 H new ATOM 0 HB1 ALA A 55 -2.859 16.184 -9.821 1.00 71.44 H new ATOM 0 HB2 ALA A 55 -3.249 14.456 -9.646 1.00 71.44 H new ATOM 0 HB3 ALA A 55 -4.028 15.419 -10.924 1.00 71.44 H new ATOM 896 N ALA A 56 -5.907 17.361 -10.409 1.00 54.04 N ATOM 897 CA ALA A 56 -6.453 18.653 -10.807 1.00 60.23 C ATOM 898 C ALA A 56 -7.295 19.261 -9.691 1.00 22.45 C ATOM 899 O ALA A 56 -7.324 20.479 -9.515 1.00 73.00 O ATOM 900 CB ALA A 56 -7.281 18.508 -12.076 1.00 4.12 C ATOM 0 H ALA A 56 -6.031 16.620 -11.099 1.00 54.04 H new ATOM 0 HA ALA A 56 -5.619 19.326 -11.005 1.00 60.23 H new ATOM 0 HB1 ALA A 56 -7.682 19.480 -12.362 1.00 4.12 H new ATOM 0 HB2 ALA A 56 -6.652 18.125 -12.879 1.00 4.12 H new ATOM 0 HB3 ALA A 56 -8.103 17.815 -11.897 1.00 4.12 H new ATOM 906 N TYR A 57 -7.978 18.405 -8.939 1.00 14.02 N ATOM 907 CA TYR A 57 -8.824 18.858 -7.841 1.00 3.53 C ATOM 908 C TYR A 57 -8.073 18.796 -6.514 1.00 33.11 C ATOM 909 O TYR A 57 -8.632 18.403 -5.489 1.00 44.52 O ATOM 910 CB TYR A 57 -10.093 18.009 -7.762 1.00 71.21 C ATOM 911 CG TYR A 57 -11.045 18.234 -8.915 1.00 11.41 C ATOM 912 CD1 TYR A 57 -11.371 17.201 -9.785 1.00 24.10 C ATOM 913 CD2 TYR A 57 -11.618 19.481 -9.135 1.00 34.32 C ATOM 914 CE1 TYR A 57 -12.239 17.402 -10.840 1.00 54.41 C ATOM 915 CE2 TYR A 57 -12.489 19.691 -10.186 1.00 72.23 C ATOM 916 CZ TYR A 57 -12.796 18.649 -11.036 1.00 74.22 C ATOM 917 OH TYR A 57 -13.662 18.855 -12.086 1.00 34.43 O ATOM 0 H TYR A 57 -7.962 17.394 -9.070 1.00 14.02 H new ATOM 0 HA TYR A 57 -9.101 19.895 -8.033 1.00 3.53 H new ATOM 0 HB2 TYR A 57 -9.814 16.956 -7.732 1.00 71.21 H new ATOM 0 HB3 TYR A 57 -10.609 18.228 -6.827 1.00 71.21 H new ATOM 0 HD1 TYR A 57 -10.938 16.223 -9.633 1.00 24.10 H new ATOM 0 HD2 TYR A 57 -11.378 20.300 -8.473 1.00 34.32 H new ATOM 0 HE1 TYR A 57 -12.480 16.588 -11.508 1.00 54.41 H new ATOM 0 HE2 TYR A 57 -12.927 20.666 -10.341 1.00 72.23 H new ATOM 0 HH TYR A 57 -13.965 19.787 -12.082 1.00 34.43 H new ATOM 927 N VAL A 58 -6.803 19.187 -6.541 1.00 30.51 N ATOM 928 CA VAL A 58 -5.975 19.177 -5.341 1.00 44.31 C ATOM 929 C VAL A 58 -4.941 20.297 -5.378 1.00 50.33 C ATOM 930 O VAL A 58 -4.763 20.960 -6.401 1.00 15.14 O ATOM 931 CB VAL A 58 -5.249 17.829 -5.170 1.00 50.44 C ATOM 932 CG1 VAL A 58 -3.825 17.919 -5.697 1.00 41.01 C ATOM 933 CG2 VAL A 58 -5.261 17.400 -3.711 1.00 65.42 C ATOM 0 H VAL A 58 -6.325 19.515 -7.381 1.00 30.51 H new ATOM 0 HA VAL A 58 -6.644 19.331 -4.494 1.00 44.31 H new ATOM 0 HB VAL A 58 -5.778 17.074 -5.751 1.00 50.44 H new ATOM 0 HG11 VAL A 58 -3.328 16.958 -5.568 1.00 41.01 H new ATOM 0 HG12 VAL A 58 -3.844 18.178 -6.756 1.00 41.01 H new ATOM 0 HG13 VAL A 58 -3.281 18.686 -5.146 1.00 41.01 H new ATOM 0 HG21 VAL A 58 -4.744 16.446 -3.608 1.00 65.42 H new ATOM 0 HG22 VAL A 58 -4.756 18.153 -3.106 1.00 65.42 H new ATOM 0 HG23 VAL A 58 -6.291 17.293 -3.372 1.00 65.42 H new ATOM 943 N LYS A 59 -4.260 20.504 -4.256 1.00 61.33 N ATOM 944 CA LYS A 59 -3.241 21.542 -4.159 1.00 53.51 C ATOM 945 C LYS A 59 -2.232 21.214 -3.063 1.00 53.32 C ATOM 946 O LYS A 59 -2.574 21.178 -1.881 1.00 30.51 O ATOM 947 CB LYS A 59 -3.892 22.899 -3.878 1.00 70.13 C ATOM 948 CG LYS A 59 -3.756 23.887 -5.024 1.00 11.34 C ATOM 949 CD LYS A 59 -3.741 25.322 -4.523 1.00 64.11 C ATOM 950 CE LYS A 59 -4.461 26.255 -5.484 1.00 44.42 C ATOM 951 NZ LYS A 59 -5.411 27.156 -4.775 1.00 52.01 N ATOM 0 H LYS A 59 -4.396 19.966 -3.400 1.00 61.33 H new ATOM 0 HA LYS A 59 -2.713 21.588 -5.112 1.00 53.51 H new ATOM 0 HB2 LYS A 59 -4.950 22.748 -3.663 1.00 70.13 H new ATOM 0 HB3 LYS A 59 -3.443 23.330 -2.983 1.00 70.13 H new ATOM 0 HG2 LYS A 59 -2.838 23.683 -5.575 1.00 11.34 H new ATOM 0 HG3 LYS A 59 -4.583 23.753 -5.722 1.00 11.34 H new ATOM 0 HD2 LYS A 59 -4.215 25.371 -3.543 1.00 64.11 H new ATOM 0 HD3 LYS A 59 -2.710 25.653 -4.396 1.00 64.11 H new ATOM 0 HE2 LYS A 59 -3.729 26.853 -6.026 1.00 44.42 H new ATOM 0 HE3 LYS A 59 -5.003 25.666 -6.224 1.00 44.42 H new ATOM 0 HZ1 LYS A 59 -5.882 27.776 -5.465 1.00 52.01 H new ATOM 0 HZ2 LYS A 59 -6.125 26.586 -4.278 1.00 52.01 H new ATOM 0 HZ3 LYS A 59 -4.891 27.736 -4.086 1.00 52.01 H new ATOM 965 N LYS A 60 -0.988 20.978 -3.463 1.00 25.30 N ATOM 966 CA LYS A 60 0.073 20.655 -2.515 1.00 53.44 C ATOM 967 C LYS A 60 0.344 21.831 -1.582 1.00 20.21 C ATOM 968 O LYS A 60 1.161 22.701 -1.884 1.00 44.34 O ATOM 969 CB LYS A 60 1.354 20.277 -3.262 1.00 21.24 C ATOM 970 CG LYS A 60 2.230 19.292 -2.506 1.00 13.31 C ATOM 971 CD LYS A 60 2.710 19.872 -1.186 1.00 14.01 C ATOM 972 CE LYS A 60 4.118 19.406 -0.852 1.00 4.22 C ATOM 973 NZ LYS A 60 5.113 19.889 -1.849 1.00 63.54 N ATOM 0 H LYS A 60 -0.689 21.004 -4.438 1.00 25.30 H new ATOM 0 HA LYS A 60 -0.255 19.806 -1.915 1.00 53.44 H new ATOM 0 HB2 LYS A 60 1.088 19.847 -4.228 1.00 21.24 H new ATOM 0 HB3 LYS A 60 1.928 21.182 -3.463 1.00 21.24 H new ATOM 0 HG2 LYS A 60 1.671 18.375 -2.320 1.00 13.31 H new ATOM 0 HG3 LYS A 60 3.089 19.022 -3.120 1.00 13.31 H new ATOM 0 HD2 LYS A 60 2.688 20.961 -1.236 1.00 14.01 H new ATOM 0 HD3 LYS A 60 2.029 19.576 -0.388 1.00 14.01 H new ATOM 0 HE2 LYS A 60 4.394 19.765 0.140 1.00 4.22 H new ATOM 0 HE3 LYS A 60 4.141 18.317 -0.814 1.00 4.22 H new ATOM 0 HZ1 LYS A 60 6.043 19.983 -1.393 1.00 63.54 H new ATOM 0 HZ2 LYS A 60 5.179 19.208 -2.632 1.00 63.54 H new ATOM 0 HZ3 LYS A 60 4.813 20.814 -2.219 1.00 63.54 H new ATOM 987 N LEU A 61 -0.345 21.850 -0.446 1.00 61.43 N ATOM 988 CA LEU A 61 -0.177 22.918 0.533 1.00 60.21 C ATOM 989 C LEU A 61 0.278 22.358 1.877 1.00 40.11 C ATOM 990 O LEU A 61 -0.372 22.570 2.901 1.00 61.21 O ATOM 991 CB LEU A 61 -1.487 23.689 0.706 1.00 61.43 C ATOM 992 CG LEU A 61 -2.186 24.122 -0.583 1.00 44.24 C ATOM 993 CD1 LEU A 61 -3.672 24.334 -0.340 1.00 22.21 C ATOM 994 CD2 LEU A 61 -1.548 25.389 -1.136 1.00 31.24 C ATOM 0 H LEU A 61 -1.025 21.138 -0.180 1.00 61.43 H new ATOM 0 HA LEU A 61 0.591 23.598 0.164 1.00 60.21 H new ATOM 0 HB2 LEU A 61 -2.177 23.070 1.279 1.00 61.43 H new ATOM 0 HB3 LEU A 61 -1.286 24.578 1.303 1.00 61.43 H new ATOM 0 HG LEU A 61 -2.069 23.328 -1.321 1.00 44.24 H new ATOM 0 HD11 LEU A 61 -4.152 24.642 -1.269 1.00 22.21 H new ATOM 0 HD12 LEU A 61 -4.120 23.404 0.009 1.00 22.21 H new ATOM 0 HD13 LEU A 61 -3.810 25.109 0.414 1.00 22.21 H new ATOM 0 HD21 LEU A 61 -2.058 25.683 -2.053 1.00 31.24 H new ATOM 0 HD22 LEU A 61 -1.633 26.190 -0.401 1.00 31.24 H new ATOM 0 HD23 LEU A 61 -0.495 25.203 -1.350 1.00 31.24 H new