USER MOD reduce.3.24.130724 H: found=0, std=0, add=639, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 650 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 19 TYR OH : rot 180:sc= 0.65 USER MOD Set 1.2: A 79 LYS NZ :NH3+ -158:sc= 1.69 (180deg=0.307) USER MOD Set 2.1: A 43 ASN : amide:sc= -3.9! C(o=-4.6!,f=-7.8!) USER MOD Set 2.2: A 47 GLN : amide:sc= -0.741 K(o=-4.6,f=-4.1) USER MOD Single : A 13 LYS NZ :NH3+ -149:sc= -0.175 (180deg=-0.675) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.378 K(o=-0.38,f=-3.3!) USER MOD Single : A 28 LYS NZ :NH3+ 159:sc= -0.147 (180deg=-0.98) USER MOD Single : A 31 ASN : amide:sc= -0.973 K(o=-0.97,f=-1.6) USER MOD Single : A 32 THR OG1 : rot 58:sc= 0.931 USER MOD Single : A 37 GLN : amide:sc= -0.0227 X(o=-0.023,f=-0.46) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 TYR OH : rot 180:sc=-0.00248 USER MOD Single : A 45 TYR OH : rot 180:sc= -0.0455 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 HIS : no HD1:sc= -1.03 K(o=-1,f=-0.32) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot -76:sc= 0.143 USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 76 MET CE :methyl 135:sc= -0.0728 (180deg=-0.473) USER MOD Single : A 77 GLN : amide:sc= 0.69 K(o=0.69,f=-0.72) USER MOD Single : A 78 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 80 MET CE :methyl -161:sc= 0 (180deg=-0.0627) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 THR OG1 : rot 180:sc= 0 USER MOD Single : A 85 GLN : amide:sc= -0.611 K(o=-0.61,f=1.1) USER MOD Single : A 86 ASN : amide:sc= -0.0102 X(o=-0.01,f=-0.34) USER MOD Single : A 89 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 96 N ALA A 10 1.170 21.046 -3.739 1.00 63.05 N ATOM 97 CA ALA A 10 0.572 19.911 -4.432 1.00 2.02 C ATOM 98 C ALA A 10 1.110 18.591 -3.891 1.00 14.20 C ATOM 99 O ALA A 10 0.359 17.634 -3.703 1.00 10.44 O ATOM 100 CB ALA A 10 0.825 20.013 -5.928 1.00 23.45 C ATOM 0 HA ALA A 10 -0.503 19.934 -4.254 1.00 2.02 H new ATOM 0 HB1 ALA A 10 0.373 19.159 -6.433 1.00 23.45 H new ATOM 0 HB2 ALA A 10 0.385 20.934 -6.309 1.00 23.45 H new ATOM 0 HB3 ALA A 10 1.899 20.019 -6.116 1.00 23.45 H new ATOM 106 N GLU A 11 2.416 18.547 -3.643 1.00 71.22 N ATOM 107 CA GLU A 11 3.054 17.343 -3.125 1.00 32.42 C ATOM 108 C GLU A 11 2.324 16.828 -1.887 1.00 5.31 C ATOM 109 O GLU A 11 1.669 15.787 -1.928 1.00 61.44 O ATOM 110 CB GLU A 11 4.520 17.621 -2.786 1.00 44.42 C ATOM 111 CG GLU A 11 5.496 17.078 -3.817 1.00 3.52 C ATOM 112 CD GLU A 11 6.374 18.159 -4.413 1.00 31.42 C ATOM 113 OE1 GLU A 11 5.864 19.273 -4.654 1.00 32.11 O ATOM 114 OE2 GLU A 11 7.575 17.893 -4.641 1.00 54.32 O ATOM 0 H GLU A 11 3.052 19.331 -3.792 1.00 71.22 H new ATOM 0 HA GLU A 11 3.006 16.577 -3.899 1.00 32.42 H new ATOM 0 HB2 GLU A 11 4.665 18.697 -2.692 1.00 44.42 H new ATOM 0 HB3 GLU A 11 4.749 17.183 -1.815 1.00 44.42 H new ATOM 0 HG2 GLU A 11 6.125 16.319 -3.352 1.00 3.52 H new ATOM 0 HG3 GLU A 11 4.940 16.586 -4.615 1.00 3.52 H new ATOM 122 N ILE A 12 2.440 17.569 -0.790 1.00 31.32 N ATOM 123 CA ILE A 12 1.790 17.189 0.459 1.00 12.11 C ATOM 124 C ILE A 12 0.311 16.891 0.241 1.00 41.05 C ATOM 125 O ILE A 12 -0.284 16.086 0.957 1.00 33.00 O ATOM 126 CB ILE A 12 1.928 18.293 1.524 1.00 65.11 C ATOM 127 CG1 ILE A 12 3.404 18.617 1.766 1.00 50.41 C ATOM 128 CG2 ILE A 12 1.252 17.869 2.819 1.00 23.43 C ATOM 129 CD1 ILE A 12 3.623 19.715 2.784 1.00 20.11 C ATOM 0 H ILE A 12 2.977 18.435 -0.740 1.00 31.32 H new ATOM 0 HA ILE A 12 2.291 16.288 0.814 1.00 12.11 H new ATOM 0 HB ILE A 12 1.434 19.193 1.159 1.00 65.11 H new ATOM 0 HG12 ILE A 12 3.915 17.715 2.101 1.00 50.41 H new ATOM 0 HG13 ILE A 12 3.863 18.911 0.822 1.00 50.41 H new ATOM 0 HG21 ILE A 12 1.359 18.660 3.561 1.00 23.43 H new ATOM 0 HG22 ILE A 12 0.194 17.685 2.634 1.00 23.43 H new ATOM 0 HG23 ILE A 12 1.719 16.957 3.191 1.00 23.43 H new ATOM 0 HD11 ILE A 12 4.692 19.891 2.905 1.00 20.11 H new ATOM 0 HD12 ILE A 12 3.141 20.630 2.441 1.00 20.11 H new ATOM 0 HD13 ILE A 12 3.194 19.415 3.740 1.00 20.11 H new ATOM 141 N LYS A 13 -0.278 17.545 -0.755 1.00 51.13 N ATOM 142 CA LYS A 13 -1.688 17.348 -1.071 1.00 25.51 C ATOM 143 C LYS A 13 -1.962 15.898 -1.453 1.00 50.04 C ATOM 144 O LYS A 13 -2.968 15.318 -1.042 1.00 72.43 O ATOM 145 CB LYS A 13 -2.109 18.276 -2.214 1.00 31.10 C ATOM 146 CG LYS A 13 -2.677 17.542 -3.415 1.00 62.33 C ATOM 147 CD LYS A 13 -3.322 18.500 -4.401 1.00 41.41 C ATOM 148 CE LYS A 13 -4.589 19.120 -3.828 1.00 60.25 C ATOM 149 NZ LYS A 13 -5.521 18.086 -3.301 1.00 1.23 N ATOM 0 H LYS A 13 0.199 18.216 -1.357 1.00 51.13 H new ATOM 0 HA LYS A 13 -2.271 17.587 -0.182 1.00 25.51 H new ATOM 0 HB2 LYS A 13 -2.854 18.980 -1.843 1.00 31.10 H new ATOM 0 HB3 LYS A 13 -1.247 18.862 -2.531 1.00 31.10 H new ATOM 0 HG2 LYS A 13 -1.882 16.987 -3.913 1.00 62.33 H new ATOM 0 HG3 LYS A 13 -3.414 16.812 -3.081 1.00 62.33 H new ATOM 0 HD2 LYS A 13 -2.615 19.288 -4.660 1.00 41.41 H new ATOM 0 HD3 LYS A 13 -3.560 17.970 -5.323 1.00 41.41 H new ATOM 0 HE2 LYS A 13 -4.325 19.813 -3.029 1.00 60.25 H new ATOM 0 HE3 LYS A 13 -5.091 19.702 -4.601 1.00 60.25 H new ATOM 0 HZ1 LYS A 13 -6.502 18.415 -3.410 1.00 1.23 H new ATOM 0 HZ2 LYS A 13 -5.392 17.200 -3.831 1.00 1.23 H new ATOM 0 HZ3 LYS A 13 -5.321 17.919 -2.294 1.00 1.23 H new ATOM 163 N ILE A 14 -1.063 15.316 -2.240 1.00 4.43 N ATOM 164 CA ILE A 14 -1.209 13.933 -2.674 1.00 2.42 C ATOM 165 C ILE A 14 -1.062 12.971 -1.501 1.00 33.54 C ATOM 166 O ILE A 14 -1.803 11.993 -1.388 1.00 5.43 O ATOM 167 CB ILE A 14 -0.173 13.570 -3.755 1.00 23.43 C ATOM 168 CG1 ILE A 14 -0.347 14.468 -4.982 1.00 52.51 C ATOM 169 CG2 ILE A 14 -0.303 12.104 -4.142 1.00 1.53 C ATOM 170 CD1 ILE A 14 0.941 15.111 -5.446 1.00 44.13 C ATOM 0 H ILE A 14 -0.226 15.782 -2.590 1.00 4.43 H new ATOM 0 HA ILE A 14 -2.210 13.838 -3.095 1.00 2.42 H new ATOM 0 HB ILE A 14 0.826 13.732 -3.349 1.00 23.43 H new ATOM 0 HG12 ILE A 14 -0.764 13.878 -5.798 1.00 52.51 H new ATOM 0 HG13 ILE A 14 -1.071 15.249 -4.751 1.00 52.51 H new ATOM 0 HG21 ILE A 14 0.435 11.863 -4.907 1.00 1.53 H new ATOM 0 HG22 ILE A 14 -0.134 11.480 -3.265 1.00 1.53 H new ATOM 0 HG23 ILE A 14 -1.304 11.918 -4.532 1.00 1.53 H new ATOM 0 HD11 ILE A 14 0.743 15.733 -6.319 1.00 44.13 H new ATOM 0 HD12 ILE A 14 1.349 15.728 -4.645 1.00 44.13 H new ATOM 0 HD13 ILE A 14 1.661 14.336 -5.709 1.00 44.13 H new ATOM 182 N ILE A 15 -0.099 13.253 -0.629 1.00 35.41 N ATOM 183 CA ILE A 15 0.144 12.413 0.538 1.00 3.14 C ATOM 184 C ILE A 15 -1.111 12.282 1.392 1.00 51.34 C ATOM 185 O ILE A 15 -1.619 11.180 1.603 1.00 40.25 O ATOM 186 CB ILE A 15 1.287 12.975 1.407 1.00 50.12 C ATOM 187 CG1 ILE A 15 2.618 12.882 0.659 1.00 64.21 C ATOM 188 CG2 ILE A 15 1.362 12.225 2.728 1.00 13.30 C ATOM 189 CD1 ILE A 15 3.724 13.697 1.291 1.00 35.12 C ATOM 0 H ILE A 15 0.525 14.056 -0.708 1.00 35.41 H new ATOM 0 HA ILE A 15 0.431 11.430 0.165 1.00 3.14 H new ATOM 0 HB ILE A 15 1.083 14.025 1.617 1.00 50.12 H new ATOM 0 HG12 ILE A 15 2.928 11.838 0.613 1.00 64.21 H new ATOM 0 HG13 ILE A 15 2.473 13.217 -0.368 1.00 64.21 H new ATOM 0 HG21 ILE A 15 2.173 12.632 3.332 1.00 13.30 H new ATOM 0 HG22 ILE A 15 0.419 12.337 3.264 1.00 13.30 H new ATOM 0 HG23 ILE A 15 1.547 11.168 2.536 1.00 13.30 H new ATOM 0 HD11 ILE A 15 4.638 13.584 0.708 1.00 35.12 H new ATOM 0 HD12 ILE A 15 3.435 14.748 1.312 1.00 35.12 H new ATOM 0 HD13 ILE A 15 3.897 13.348 2.309 1.00 35.12 H new ATOM 201 N ARG A 16 -1.610 13.413 1.881 1.00 3.00 N ATOM 202 CA ARG A 16 -2.807 13.426 2.711 1.00 32.51 C ATOM 203 C ARG A 16 -3.804 12.367 2.245 1.00 24.45 C ATOM 204 O ARG A 16 -4.024 11.366 2.925 1.00 0.43 O ATOM 205 CB ARG A 16 -3.462 14.807 2.680 1.00 2.13 C ATOM 206 CG ARG A 16 -3.136 15.664 3.892 1.00 63.01 C ATOM 207 CD ARG A 16 -2.544 17.004 3.484 1.00 32.11 C ATOM 208 NE ARG A 16 -3.551 17.900 2.923 1.00 21.01 N ATOM 209 CZ ARG A 16 -4.441 18.558 3.657 1.00 24.34 C ATOM 210 NH1 ARG A 16 -4.448 18.420 4.976 1.00 63.11 N ATOM 211 NH2 ARG A 16 -5.326 19.355 3.073 1.00 3.11 N ATOM 0 H ARG A 16 -1.202 14.333 1.716 1.00 3.00 H new ATOM 0 HA ARG A 16 -2.510 13.196 3.734 1.00 32.51 H new ATOM 0 HB2 ARG A 16 -3.143 15.331 1.779 1.00 2.13 H new ATOM 0 HB3 ARG A 16 -4.543 14.685 2.612 1.00 2.13 H new ATOM 0 HG2 ARG A 16 -4.041 15.828 4.477 1.00 63.01 H new ATOM 0 HG3 ARG A 16 -2.432 15.135 4.535 1.00 63.01 H new ATOM 0 HD2 ARG A 16 -2.083 17.475 4.352 1.00 32.11 H new ATOM 0 HD3 ARG A 16 -1.754 16.843 2.751 1.00 32.11 H new ATOM 0 HE ARG A 16 -3.572 18.028 1.911 1.00 21.01 H new ATOM 0 HH11 ARG A 16 -3.769 17.808 5.428 1.00 63.11 H new ATOM 0 HH12 ARG A 16 -5.132 18.926 5.538 1.00 63.11 H new ATOM 0 HH21 ARG A 16 -5.324 19.463 2.059 1.00 3.11 H new ATOM 0 HH22 ARG A 16 -6.009 19.860 3.638 1.00 3.11 H new ATOM 225 N GLU A 17 -4.401 12.599 1.080 1.00 52.22 N ATOM 226 CA GLU A 17 -5.374 11.665 0.524 1.00 40.54 C ATOM 227 C GLU A 17 -4.817 10.245 0.506 1.00 64.31 C ATOM 228 O GLU A 17 -5.469 9.305 0.957 1.00 54.24 O ATOM 229 CB GLU A 17 -5.770 12.089 -0.891 1.00 24.54 C ATOM 230 CG GLU A 17 -7.256 12.358 -1.055 1.00 34.02 C ATOM 231 CD GLU A 17 -7.675 13.695 -0.471 1.00 21.33 C ATOM 232 OE1 GLU A 17 -7.281 14.737 -1.035 1.00 64.21 O ATOM 233 OE2 GLU A 17 -8.394 13.698 0.550 1.00 42.11 O ATOM 0 H GLU A 17 -4.229 13.423 0.504 1.00 52.22 H new ATOM 0 HA GLU A 17 -6.259 11.680 1.160 1.00 40.54 H new ATOM 0 HB2 GLU A 17 -5.215 12.988 -1.160 1.00 24.54 H new ATOM 0 HB3 GLU A 17 -5.472 11.309 -1.591 1.00 24.54 H new ATOM 0 HG2 GLU A 17 -7.511 12.332 -2.114 1.00 34.02 H new ATOM 0 HG3 GLU A 17 -7.821 11.561 -0.571 1.00 34.02 H new ATOM 241 N ALA A 18 -3.607 10.098 -0.024 1.00 13.54 N ATOM 242 CA ALA A 18 -2.960 8.794 -0.100 1.00 24.41 C ATOM 243 C ALA A 18 -2.927 8.115 1.264 1.00 54.54 C ATOM 244 O ALA A 18 -3.015 6.890 1.362 1.00 35.43 O ATOM 245 CB ALA A 18 -1.550 8.937 -0.655 1.00 75.43 C ATOM 0 H ALA A 18 -3.055 10.866 -0.407 1.00 13.54 H new ATOM 0 HA ALA A 18 -3.543 8.166 -0.774 1.00 24.41 H new ATOM 0 HB1 ALA A 18 -1.078 7.956 -0.707 1.00 75.43 H new ATOM 0 HB2 ALA A 18 -1.594 9.371 -1.654 1.00 75.43 H new ATOM 0 HB3 ALA A 18 -0.966 9.587 -0.003 1.00 75.43 H new ATOM 251 N TYR A 19 -2.803 8.916 2.316 1.00 3.30 N ATOM 252 CA TYR A 19 -2.756 8.392 3.676 1.00 43.31 C ATOM 253 C TYR A 19 -4.121 7.859 4.101 1.00 61.52 C ATOM 254 O TYR A 19 -4.251 6.702 4.502 1.00 51.22 O ATOM 255 CB TYR A 19 -2.297 9.480 4.648 1.00 13.45 C ATOM 256 CG TYR A 19 -2.190 9.007 6.080 1.00 53.04 C ATOM 257 CD1 TYR A 19 -1.528 7.825 6.394 1.00 71.33 C ATOM 258 CD2 TYR A 19 -2.751 9.738 7.118 1.00 13.32 C ATOM 259 CE1 TYR A 19 -1.429 7.388 7.700 1.00 54.42 C ATOM 260 CE2 TYR A 19 -2.656 9.309 8.429 1.00 21.21 C ATOM 261 CZ TYR A 19 -1.994 8.133 8.714 1.00 41.22 C ATOM 262 OH TYR A 19 -1.898 7.701 10.017 1.00 11.43 O ATOM 0 H TYR A 19 -2.733 9.932 2.253 1.00 3.30 H new ATOM 0 HA TYR A 19 -2.041 7.569 3.697 1.00 43.31 H new ATOM 0 HB2 TYR A 19 -1.327 9.858 4.326 1.00 13.45 H new ATOM 0 HB3 TYR A 19 -2.996 10.315 4.601 1.00 13.45 H new ATOM 0 HD1 TYR A 19 -1.084 7.239 5.603 1.00 71.33 H new ATOM 0 HD2 TYR A 19 -3.271 10.659 6.898 1.00 13.32 H new ATOM 0 HE1 TYR A 19 -0.912 6.467 7.926 1.00 54.42 H new ATOM 0 HE2 TYR A 19 -3.097 9.891 9.225 1.00 21.21 H new ATOM 0 HH TYR A 19 -2.348 8.341 10.608 1.00 11.43 H new ATOM 272 N LYS A 20 -5.138 8.711 4.010 1.00 74.52 N ATOM 273 CA LYS A 20 -6.493 8.326 4.382 1.00 21.02 C ATOM 274 C LYS A 20 -6.983 7.161 3.528 1.00 62.03 C ATOM 275 O LYS A 20 -7.138 6.042 4.017 1.00 63.10 O ATOM 276 CB LYS A 20 -7.442 9.518 4.233 1.00 64.35 C ATOM 277 CG LYS A 20 -8.905 9.158 4.426 1.00 33.25 C ATOM 278 CD LYS A 20 -9.819 10.125 3.693 1.00 43.31 C ATOM 279 CE LYS A 20 -11.281 9.870 4.022 1.00 52.53 C ATOM 280 NZ LYS A 20 -12.164 10.952 3.507 1.00 0.31 N ATOM 0 H LYS A 20 -5.048 9.672 3.682 1.00 74.52 H new ATOM 0 HA LYS A 20 -6.480 8.007 5.424 1.00 21.02 H new ATOM 0 HB2 LYS A 20 -7.166 10.284 4.958 1.00 64.35 H new ATOM 0 HB3 LYS A 20 -7.311 9.954 3.243 1.00 64.35 H new ATOM 0 HG2 LYS A 20 -9.082 8.145 4.065 1.00 33.25 H new ATOM 0 HG3 LYS A 20 -9.145 9.164 5.489 1.00 33.25 H new ATOM 0 HD2 LYS A 20 -9.558 11.148 3.962 1.00 43.31 H new ATOM 0 HD3 LYS A 20 -9.665 10.029 2.618 1.00 43.31 H new ATOM 0 HE2 LYS A 20 -11.588 8.916 3.593 1.00 52.53 H new ATOM 0 HE3 LYS A 20 -11.401 9.787 5.102 1.00 52.53 H new ATOM 0 HZ1 LYS A 20 -13.152 10.740 3.752 1.00 0.31 H new ATOM 0 HZ2 LYS A 20 -11.888 11.859 3.935 1.00 0.31 H new ATOM 0 HZ3 LYS A 20 -12.070 11.014 2.473 1.00 0.31 H new ATOM 294 N LYS A 21 -7.225 7.432 2.250 1.00 22.20 N ATOM 295 CA LYS A 21 -7.694 6.407 1.326 1.00 41.40 C ATOM 296 C LYS A 21 -7.010 5.072 1.600 1.00 35.41 C ATOM 297 O LYS A 21 -7.672 4.060 1.828 1.00 44.13 O ATOM 298 CB LYS A 21 -7.435 6.837 -0.120 1.00 61.14 C ATOM 299 CG LYS A 21 -8.294 8.006 -0.571 1.00 54.42 C ATOM 300 CD LYS A 21 -8.931 7.740 -1.925 1.00 0.43 C ATOM 301 CE LYS A 21 -10.055 8.723 -2.214 1.00 13.24 C ATOM 302 NZ LYS A 21 -11.227 8.057 -2.843 1.00 43.01 N ATOM 0 H LYS A 21 -7.104 8.354 1.831 1.00 22.20 H new ATOM 0 HA LYS A 21 -8.767 6.283 1.476 1.00 41.40 H new ATOM 0 HB2 LYS A 21 -6.384 7.107 -0.227 1.00 61.14 H new ATOM 0 HB3 LYS A 21 -7.615 5.989 -0.780 1.00 61.14 H new ATOM 0 HG2 LYS A 21 -9.073 8.193 0.168 1.00 54.42 H new ATOM 0 HG3 LYS A 21 -7.684 8.907 -0.626 1.00 54.42 H new ATOM 0 HD2 LYS A 21 -8.173 7.812 -2.705 1.00 0.43 H new ATOM 0 HD3 LYS A 21 -9.320 6.722 -1.952 1.00 0.43 H new ATOM 0 HE2 LYS A 21 -10.365 9.203 -1.286 1.00 13.24 H new ATOM 0 HE3 LYS A 21 -9.688 9.510 -2.873 1.00 13.24 H new ATOM 0 HZ1 LYS A 21 -11.971 8.761 -3.024 1.00 43.01 H new ATOM 0 HZ2 LYS A 21 -10.937 7.621 -3.742 1.00 43.01 H new ATOM 0 HZ3 LYS A 21 -11.593 7.323 -2.204 1.00 43.01 H new ATOM 316 N ALA A 22 -5.681 5.078 1.581 1.00 63.23 N ATOM 317 CA ALA A 22 -4.908 3.869 1.832 1.00 64.33 C ATOM 318 C ALA A 22 -5.330 3.209 3.140 1.00 21.51 C ATOM 319 O ALA A 22 -5.575 2.002 3.187 1.00 25.31 O ATOM 320 CB ALA A 22 -3.420 4.188 1.855 1.00 42.24 C ATOM 0 H ALA A 22 -5.118 5.908 1.394 1.00 63.23 H new ATOM 0 HA ALA A 22 -5.105 3.167 1.021 1.00 64.33 H new ATOM 0 HB1 ALA A 22 -2.855 3.275 2.044 1.00 42.24 H new ATOM 0 HB2 ALA A 22 -3.123 4.607 0.894 1.00 42.24 H new ATOM 0 HB3 ALA A 22 -3.215 4.911 2.644 1.00 42.24 H new ATOM 326 N PHE A 23 -5.411 4.004 4.199 1.00 12.53 N ATOM 327 CA PHE A 23 -5.802 3.498 5.510 1.00 71.33 C ATOM 328 C PHE A 23 -7.306 3.252 5.570 1.00 32.31 C ATOM 329 O PHE A 23 -7.803 2.597 6.489 1.00 44.32 O ATOM 330 CB PHE A 23 -5.390 4.483 6.605 1.00 31.51 C ATOM 331 CG PHE A 23 -4.198 4.031 7.400 1.00 42.11 C ATOM 332 CD1 PHE A 23 -2.913 4.264 6.939 1.00 11.22 C ATOM 333 CD2 PHE A 23 -4.363 3.373 8.609 1.00 42.41 C ATOM 334 CE1 PHE A 23 -1.814 3.850 7.668 1.00 21.13 C ATOM 335 CE2 PHE A 23 -3.268 2.957 9.342 1.00 54.44 C ATOM 336 CZ PHE A 23 -1.992 3.195 8.870 1.00 55.21 C ATOM 0 H PHE A 23 -5.211 5.004 4.176 1.00 12.53 H new ATOM 0 HA PHE A 23 -5.289 2.550 5.674 1.00 71.33 H new ATOM 0 HB2 PHE A 23 -5.168 5.448 6.150 1.00 31.51 H new ATOM 0 HB3 PHE A 23 -6.231 4.635 7.281 1.00 31.51 H new ATOM 0 HD1 PHE A 23 -2.768 4.775 5.999 1.00 11.22 H new ATOM 0 HD2 PHE A 23 -5.359 3.183 8.982 1.00 42.41 H new ATOM 0 HE1 PHE A 23 -0.817 4.039 7.298 1.00 21.13 H new ATOM 0 HE2 PHE A 23 -3.410 2.446 10.283 1.00 54.44 H new ATOM 0 HZ PHE A 23 -1.135 2.869 9.440 1.00 55.21 H new ATOM 346 N LEU A 24 -8.027 3.780 4.587 1.00 50.11 N ATOM 347 CA LEU A 24 -9.475 3.619 4.528 1.00 51.45 C ATOM 348 C LEU A 24 -9.849 2.261 3.943 1.00 24.24 C ATOM 349 O LEU A 24 -10.660 1.530 4.511 1.00 2.34 O ATOM 350 CB LEU A 24 -10.099 4.738 3.692 1.00 35.43 C ATOM 351 CG LEU A 24 -11.065 4.295 2.593 1.00 70.12 C ATOM 352 CD1 LEU A 24 -12.218 3.499 3.184 1.00 73.22 C ATOM 353 CD2 LEU A 24 -11.586 5.500 1.823 1.00 63.35 C ATOM 0 H LEU A 24 -7.632 4.324 3.820 1.00 50.11 H new ATOM 0 HA LEU A 24 -9.864 3.674 5.545 1.00 51.45 H new ATOM 0 HB2 LEU A 24 -10.629 5.414 4.363 1.00 35.43 H new ATOM 0 HB3 LEU A 24 -9.295 5.312 3.232 1.00 35.43 H new ATOM 0 HG LEU A 24 -10.524 3.651 1.899 1.00 70.12 H new ATOM 0 HD11 LEU A 24 -12.895 3.192 2.387 1.00 73.22 H new ATOM 0 HD12 LEU A 24 -11.829 2.615 3.689 1.00 73.22 H new ATOM 0 HD13 LEU A 24 -12.758 4.118 3.900 1.00 73.22 H new ATOM 0 HD21 LEU A 24 -12.272 5.166 1.045 1.00 63.35 H new ATOM 0 HD22 LEU A 24 -12.110 6.169 2.506 1.00 63.35 H new ATOM 0 HD23 LEU A 24 -10.750 6.029 1.366 1.00 63.35 H new ATOM 365 N PHE A 25 -9.250 1.929 2.804 1.00 50.35 N ATOM 366 CA PHE A 25 -9.519 0.659 2.141 1.00 20.03 C ATOM 367 C PHE A 25 -8.913 -0.502 2.924 1.00 61.32 C ATOM 368 O PHE A 25 -9.381 -1.637 2.836 1.00 42.24 O ATOM 369 CB PHE A 25 -8.962 0.674 0.716 1.00 74.32 C ATOM 370 CG PHE A 25 -9.835 1.406 -0.262 1.00 3.54 C ATOM 371 CD1 PHE A 25 -9.753 2.785 -0.387 1.00 20.32 C ATOM 372 CD2 PHE A 25 -10.738 0.718 -1.056 1.00 23.25 C ATOM 373 CE1 PHE A 25 -10.556 3.460 -1.285 1.00 0.20 C ATOM 374 CE2 PHE A 25 -11.543 1.390 -1.956 1.00 65.05 C ATOM 375 CZ PHE A 25 -11.452 2.762 -2.071 1.00 44.31 C ATOM 0 H PHE A 25 -8.575 2.522 2.321 1.00 50.35 H new ATOM 0 HA PHE A 25 -10.600 0.522 2.099 1.00 20.03 H new ATOM 0 HB2 PHE A 25 -7.975 1.136 0.725 1.00 74.32 H new ATOM 0 HB3 PHE A 25 -8.830 -0.353 0.375 1.00 74.32 H new ATOM 0 HD1 PHE A 25 -9.054 3.336 0.224 1.00 20.32 H new ATOM 0 HD2 PHE A 25 -10.814 -0.356 -0.971 1.00 23.25 H new ATOM 0 HE1 PHE A 25 -10.483 4.534 -1.373 1.00 0.20 H new ATOM 0 HE2 PHE A 25 -12.243 0.842 -2.569 1.00 65.05 H new ATOM 0 HZ PHE A 25 -12.080 3.289 -2.774 1.00 44.31 H new ATOM 385 N VAL A 26 -7.866 -0.209 3.689 1.00 1.15 N ATOM 386 CA VAL A 26 -7.195 -1.227 4.488 1.00 72.11 C ATOM 387 C VAL A 26 -8.118 -1.774 5.572 1.00 44.23 C ATOM 388 O VAL A 26 -8.431 -2.963 5.593 1.00 64.15 O ATOM 389 CB VAL A 26 -5.920 -0.670 5.150 1.00 21.33 C ATOM 390 CG1 VAL A 26 -5.659 -1.367 6.477 1.00 15.04 C ATOM 391 CG2 VAL A 26 -4.728 -0.818 4.217 1.00 72.04 C ATOM 0 H VAL A 26 -7.464 0.725 3.772 1.00 1.15 H new ATOM 0 HA VAL A 26 -6.921 -2.033 3.807 1.00 72.11 H new ATOM 0 HB VAL A 26 -6.068 0.392 5.348 1.00 21.33 H new ATOM 0 HG11 VAL A 26 -4.755 -0.961 6.930 1.00 15.04 H new ATOM 0 HG12 VAL A 26 -6.504 -1.204 7.146 1.00 15.04 H new ATOM 0 HG13 VAL A 26 -5.531 -2.436 6.307 1.00 15.04 H new ATOM 0 HG21 VAL A 26 -3.836 -0.420 4.700 1.00 72.04 H new ATOM 0 HG22 VAL A 26 -4.575 -1.872 3.986 1.00 72.04 H new ATOM 0 HG23 VAL A 26 -4.917 -0.268 3.295 1.00 72.04 H new ATOM 401 N ASN A 27 -8.554 -0.894 6.469 1.00 72.21 N ATOM 402 CA ASN A 27 -9.442 -1.290 7.556 1.00 44.50 C ATOM 403 C ASN A 27 -10.561 -2.190 7.044 1.00 52.41 C ATOM 404 O ASN A 27 -11.116 -2.996 7.791 1.00 51.31 O ATOM 405 CB ASN A 27 -10.037 -0.051 8.231 1.00 61.41 C ATOM 406 CG ASN A 27 -9.769 -0.021 9.723 1.00 74.32 C ATOM 407 OD1 ASN A 27 -9.066 -0.879 10.255 1.00 74.20 O ATOM 408 ND2 ASN A 27 -10.333 0.969 10.405 1.00 34.43 N ATOM 0 H ASN A 27 -8.307 0.096 6.464 1.00 72.21 H new ATOM 0 HA ASN A 27 -8.856 -1.849 8.286 1.00 44.50 H new ATOM 0 HB2 ASN A 27 -9.620 0.845 7.772 1.00 61.41 H new ATOM 0 HB3 ASN A 27 -11.113 -0.027 8.057 1.00 61.41 H new ATOM 0 HD21 ASN A 27 -10.191 1.040 11.413 1.00 34.43 H new ATOM 0 HD22 ASN A 27 -10.909 1.658 9.921 1.00 34.43 H new ATOM 415 N LYS A 28 -10.888 -2.048 5.764 1.00 41.05 N ATOM 416 CA LYS A 28 -11.940 -2.850 5.149 1.00 21.13 C ATOM 417 C LYS A 28 -11.448 -4.266 4.864 1.00 42.22 C ATOM 418 O LYS A 28 -12.079 -5.245 5.261 1.00 10.33 O ATOM 419 CB LYS A 28 -12.417 -2.193 3.851 1.00 50.33 C ATOM 420 CG LYS A 28 -13.613 -1.274 4.041 1.00 25.53 C ATOM 421 CD LYS A 28 -13.263 0.168 3.711 1.00 43.23 C ATOM 422 CE LYS A 28 -14.505 0.978 3.371 1.00 24.54 C ATOM 423 NZ LYS A 28 -15.728 0.413 4.005 1.00 51.10 N ATOM 0 H LYS A 28 -10.440 -1.385 5.132 1.00 41.05 H new ATOM 0 HA LYS A 28 -12.774 -2.908 5.848 1.00 21.13 H new ATOM 0 HB2 LYS A 28 -11.595 -1.622 3.419 1.00 50.33 H new ATOM 0 HB3 LYS A 28 -12.677 -2.971 3.133 1.00 50.33 H new ATOM 0 HG2 LYS A 28 -14.433 -1.606 3.404 1.00 25.53 H new ATOM 0 HG3 LYS A 28 -13.963 -1.338 5.071 1.00 25.53 H new ATOM 0 HD2 LYS A 28 -12.751 0.623 4.559 1.00 43.23 H new ATOM 0 HD3 LYS A 28 -12.570 0.192 2.870 1.00 43.23 H new ATOM 0 HE2 LYS A 28 -14.368 2.008 3.701 1.00 24.54 H new ATOM 0 HE3 LYS A 28 -14.636 1.004 2.289 1.00 24.54 H new ATOM 0 HZ1 LYS A 28 -16.462 1.148 4.058 1.00 51.10 H new ATOM 0 HZ2 LYS A 28 -16.077 -0.385 3.436 1.00 51.10 H new ATOM 0 HZ3 LYS A 28 -15.500 0.081 4.964 1.00 51.10 H new ATOM 437 N GLY A 29 -10.318 -4.365 4.171 1.00 34.41 N ATOM 438 CA GLY A 29 -9.760 -5.666 3.846 1.00 62.54 C ATOM 439 C GLY A 29 -9.761 -6.611 5.031 1.00 22.03 C ATOM 440 O GLY A 29 -10.134 -7.777 4.904 1.00 33.20 O ATOM 0 H GLY A 29 -9.779 -3.569 3.829 1.00 34.41 H new ATOM 0 HA2 GLY A 29 -10.332 -6.110 3.031 1.00 62.54 H new ATOM 0 HA3 GLY A 29 -8.739 -5.540 3.487 1.00 62.54 H new ATOM 444 N LEU A 30 -9.342 -6.107 6.187 1.00 22.45 N ATOM 445 CA LEU A 30 -9.295 -6.915 7.400 1.00 15.23 C ATOM 446 C LEU A 30 -10.685 -7.419 7.775 1.00 2.42 C ATOM 447 O LEU A 30 -10.875 -8.603 8.044 1.00 54.13 O ATOM 448 CB LEU A 30 -8.706 -6.101 8.555 1.00 15.01 C ATOM 449 CG LEU A 30 -7.254 -5.653 8.389 1.00 55.32 C ATOM 450 CD1 LEU A 30 -7.178 -4.390 7.547 1.00 44.10 C ATOM 451 CD2 LEU A 30 -6.605 -5.430 9.747 1.00 75.54 C ATOM 0 H LEU A 30 -9.030 -5.144 6.309 1.00 22.45 H new ATOM 0 HA LEU A 30 -8.657 -7.778 7.208 1.00 15.23 H new ATOM 0 HB2 LEU A 30 -9.324 -5.215 8.701 1.00 15.01 H new ATOM 0 HB3 LEU A 30 -8.780 -6.695 9.466 1.00 15.01 H new ATOM 0 HG LEU A 30 -6.708 -6.443 7.873 1.00 55.32 H new ATOM 0 HD11 LEU A 30 -6.137 -4.086 7.440 1.00 44.10 H new ATOM 0 HD12 LEU A 30 -7.603 -4.583 6.562 1.00 44.10 H new ATOM 0 HD13 LEU A 30 -7.740 -3.593 8.035 1.00 44.10 H new ATOM 0 HD21 LEU A 30 -5.572 -5.112 9.609 1.00 75.54 H new ATOM 0 HD22 LEU A 30 -7.153 -4.660 10.290 1.00 75.54 H new ATOM 0 HD23 LEU A 30 -6.625 -6.359 10.317 1.00 75.54 H new ATOM 463 N ASN A 31 -11.654 -6.509 7.788 1.00 3.41 N ATOM 464 CA ASN A 31 -13.029 -6.861 8.127 1.00 35.53 C ATOM 465 C ASN A 31 -13.530 -8.003 7.249 1.00 5.32 C ATOM 466 O ASN A 31 -13.965 -9.041 7.748 1.00 44.02 O ATOM 467 CB ASN A 31 -13.942 -5.644 7.973 1.00 23.40 C ATOM 468 CG ASN A 31 -15.243 -5.796 8.736 1.00 40.11 C ATOM 469 OD1 ASN A 31 -15.339 -5.413 9.902 1.00 43.44 O ATOM 470 ND2 ASN A 31 -16.251 -6.360 8.080 1.00 41.52 N ATOM 0 H ASN A 31 -11.513 -5.523 7.568 1.00 3.41 H new ATOM 0 HA ASN A 31 -13.048 -7.191 9.166 1.00 35.53 H new ATOM 0 HB2 ASN A 31 -13.419 -4.755 8.325 1.00 23.40 H new ATOM 0 HB3 ASN A 31 -14.160 -5.488 6.916 1.00 23.40 H new ATOM 0 HD21 ASN A 31 -17.151 -6.491 8.542 1.00 41.52 H new ATOM 0 HD22 ASN A 31 -16.125 -6.662 7.114 1.00 41.52 H new ATOM 477 N THR A 32 -13.466 -7.803 5.935 1.00 73.04 N ATOM 478 CA THR A 32 -13.914 -8.815 4.986 1.00 72.41 C ATOM 479 C THR A 32 -13.317 -10.179 5.314 1.00 73.32 C ATOM 480 O THR A 32 -13.971 -11.209 5.148 1.00 43.13 O ATOM 481 CB THR A 32 -13.537 -8.436 3.542 1.00 40.50 C ATOM 482 OG1 THR A 32 -12.475 -7.475 3.548 1.00 75.14 O ATOM 483 CG2 THR A 32 -14.737 -7.865 2.802 1.00 43.22 C ATOM 0 H THR A 32 -13.108 -6.950 5.505 1.00 73.04 H new ATOM 0 HA THR A 32 -15.000 -8.868 5.069 1.00 72.41 H new ATOM 0 HB THR A 32 -13.207 -9.339 3.028 1.00 40.50 H new ATOM 0 HG1 THR A 32 -11.703 -7.844 4.026 1.00 75.14 H new ATOM 0 HG21 THR A 32 -14.447 -7.605 1.784 1.00 43.22 H new ATOM 0 HG22 THR A 32 -15.534 -8.608 2.773 1.00 43.22 H new ATOM 0 HG23 THR A 32 -15.092 -6.973 3.318 1.00 43.22 H new ATOM 491 N ASP A 33 -12.073 -10.179 5.780 1.00 32.34 N ATOM 492 CA ASP A 33 -11.388 -11.417 6.133 1.00 45.22 C ATOM 493 C ASP A 33 -12.041 -12.072 7.346 1.00 64.35 C ATOM 494 O ASP A 33 -12.101 -13.298 7.443 1.00 44.21 O ATOM 495 CB ASP A 33 -9.911 -11.144 6.420 1.00 3.10 C ATOM 496 CG ASP A 33 -9.337 -12.091 7.455 1.00 41.35 C ATOM 497 OD1 ASP A 33 -8.825 -13.160 7.062 1.00 30.14 O ATOM 498 OD2 ASP A 33 -9.400 -11.763 8.658 1.00 51.33 O ATOM 0 H ASP A 33 -11.518 -9.335 5.922 1.00 32.34 H new ATOM 0 HA ASP A 33 -11.466 -12.100 5.287 1.00 45.22 H new ATOM 0 HB2 ASP A 33 -9.342 -11.233 5.495 1.00 3.10 H new ATOM 0 HB3 ASP A 33 -9.795 -10.117 6.767 1.00 3.10 H new ATOM 504 N GLU A 34 -12.531 -11.248 8.266 1.00 63.52 N ATOM 505 CA GLU A 34 -13.177 -11.749 9.472 1.00 35.11 C ATOM 506 C GLU A 34 -14.590 -12.240 9.169 1.00 11.32 C ATOM 507 O GLU A 34 -15.040 -13.250 9.713 1.00 24.14 O ATOM 508 CB GLU A 34 -13.225 -10.658 10.545 1.00 24.24 C ATOM 509 CG GLU A 34 -14.593 -10.015 10.699 1.00 62.44 C ATOM 510 CD GLU A 34 -14.547 -8.733 11.508 1.00 42.14 C ATOM 511 OE1 GLU A 34 -14.518 -8.820 12.753 1.00 55.53 O ATOM 512 OE2 GLU A 34 -14.540 -7.645 10.896 1.00 74.21 O ATOM 0 H GLU A 34 -12.493 -10.231 8.199 1.00 63.52 H new ATOM 0 HA GLU A 34 -12.590 -12.589 9.844 1.00 35.11 H new ATOM 0 HB2 GLU A 34 -12.925 -11.087 11.501 1.00 24.24 H new ATOM 0 HB3 GLU A 34 -12.496 -9.886 10.299 1.00 24.24 H new ATOM 0 HG2 GLU A 34 -15.004 -9.803 9.712 1.00 62.44 H new ATOM 0 HG3 GLU A 34 -15.270 -10.720 11.181 1.00 62.44 H new ATOM 520 N LEU A 35 -15.285 -11.519 8.297 1.00 42.34 N ATOM 521 CA LEU A 35 -16.648 -11.880 7.919 1.00 4.24 C ATOM 522 C LEU A 35 -16.666 -13.178 7.119 1.00 15.33 C ATOM 523 O LEU A 35 -17.640 -13.929 7.159 1.00 25.44 O ATOM 524 CB LEU A 35 -17.287 -10.755 7.103 1.00 24.42 C ATOM 525 CG LEU A 35 -17.565 -9.453 7.854 1.00 53.41 C ATOM 526 CD1 LEU A 35 -18.393 -8.507 6.997 1.00 71.13 C ATOM 527 CD2 LEU A 35 -18.273 -9.739 9.171 1.00 63.00 C ATOM 0 H LEU A 35 -14.928 -10.681 7.838 1.00 42.34 H new ATOM 0 HA LEU A 35 -17.224 -12.030 8.832 1.00 4.24 H new ATOM 0 HB2 LEU A 35 -16.635 -10.531 6.258 1.00 24.42 H new ATOM 0 HB3 LEU A 35 -18.228 -11.121 6.692 1.00 24.42 H new ATOM 0 HG LEU A 35 -16.612 -8.972 8.072 1.00 53.41 H new ATOM 0 HD11 LEU A 35 -18.580 -7.586 7.549 1.00 71.13 H new ATOM 0 HD12 LEU A 35 -17.850 -8.277 6.080 1.00 71.13 H new ATOM 0 HD13 LEU A 35 -19.343 -8.980 6.747 1.00 71.13 H new ATOM 0 HD21 LEU A 35 -18.463 -8.801 9.693 1.00 63.00 H new ATOM 0 HD22 LEU A 35 -19.219 -10.243 8.974 1.00 63.00 H new ATOM 0 HD23 LEU A 35 -17.644 -10.378 9.791 1.00 63.00 H new ATOM 539 N GLY A 36 -15.581 -13.438 6.396 1.00 11.34 N ATOM 540 CA GLY A 36 -15.491 -14.647 5.600 1.00 52.01 C ATOM 541 C GLY A 36 -15.321 -14.357 4.123 1.00 42.52 C ATOM 542 O GLY A 36 -15.210 -15.276 3.312 1.00 72.10 O ATOM 0 H GLY A 36 -14.762 -12.832 6.348 1.00 11.34 H new ATOM 0 HA2 GLY A 36 -14.650 -15.246 5.949 1.00 52.01 H new ATOM 0 HA3 GLY A 36 -16.391 -15.244 5.749 1.00 52.01 H new ATOM 546 N GLN A 37 -15.303 -13.075 3.770 1.00 53.30 N ATOM 547 CA GLN A 37 -15.148 -12.666 2.380 1.00 61.54 C ATOM 548 C GLN A 37 -13.713 -12.870 1.910 1.00 24.32 C ATOM 549 O GLN A 37 -12.802 -12.154 2.330 1.00 61.03 O ATOM 550 CB GLN A 37 -15.551 -11.202 2.208 1.00 33.04 C ATOM 551 CG GLN A 37 -16.979 -10.909 2.638 1.00 34.34 C ATOM 552 CD GLN A 37 -17.919 -10.726 1.461 1.00 33.25 C ATOM 553 OE1 GLN A 37 -17.711 -11.301 0.393 1.00 63.41 O ATOM 554 NE2 GLN A 37 -18.958 -9.923 1.652 1.00 54.22 N ATOM 0 H GLN A 37 -15.394 -12.302 4.429 1.00 53.30 H new ATOM 0 HA GLN A 37 -15.803 -13.288 1.770 1.00 61.54 H new ATOM 0 HB2 GLN A 37 -14.871 -10.576 2.786 1.00 33.04 H new ATOM 0 HB3 GLN A 37 -15.431 -10.921 1.162 1.00 33.04 H new ATOM 0 HG2 GLN A 37 -17.341 -11.725 3.263 1.00 34.34 H new ATOM 0 HG3 GLN A 37 -16.992 -10.008 3.251 1.00 34.34 H new ATOM 0 HE21 GLN A 37 -19.091 -9.467 2.555 1.00 54.22 H new ATOM 0 HE22 GLN A 37 -19.624 -9.762 0.896 1.00 54.22 H new ATOM 563 N LYS A 38 -13.514 -13.852 1.035 1.00 3.13 N ATOM 564 CA LYS A 38 -12.188 -14.149 0.507 1.00 64.34 C ATOM 565 C LYS A 38 -11.902 -13.321 -0.743 1.00 51.23 C ATOM 566 O LYS A 38 -10.749 -13.015 -1.044 1.00 74.34 O ATOM 567 CB LYS A 38 -12.069 -15.639 0.181 1.00 70.53 C ATOM 568 CG LYS A 38 -12.583 -16.547 1.286 1.00 65.01 C ATOM 569 CD LYS A 38 -11.659 -16.533 2.493 1.00 63.43 C ATOM 570 CE LYS A 38 -12.008 -17.642 3.473 1.00 52.01 C ATOM 571 NZ LYS A 38 -10.811 -18.436 3.863 1.00 23.13 N ATOM 0 H LYS A 38 -14.255 -14.455 0.677 1.00 3.13 H new ATOM 0 HA LYS A 38 -11.454 -13.890 1.270 1.00 64.34 H new ATOM 0 HB2 LYS A 38 -12.622 -15.847 -0.735 1.00 70.53 H new ATOM 0 HB3 LYS A 38 -11.024 -15.877 -0.016 1.00 70.53 H new ATOM 0 HG2 LYS A 38 -13.581 -16.227 1.587 1.00 65.01 H new ATOM 0 HG3 LYS A 38 -12.675 -17.565 0.908 1.00 65.01 H new ATOM 0 HD2 LYS A 38 -10.626 -16.648 2.164 1.00 63.43 H new ATOM 0 HD3 LYS A 38 -11.728 -15.568 2.994 1.00 63.43 H new ATOM 0 HE2 LYS A 38 -12.462 -17.209 4.364 1.00 52.01 H new ATOM 0 HE3 LYS A 38 -12.751 -18.302 3.025 1.00 52.01 H new ATOM 0 HZ1 LYS A 38 -11.092 -19.181 4.532 1.00 23.13 H new ATOM 0 HZ2 LYS A 38 -10.392 -18.870 3.016 1.00 23.13 H new ATOM 0 HZ3 LYS A 38 -10.112 -17.812 4.314 1.00 23.13 H new ATOM 585 N GLU A 39 -12.959 -12.961 -1.463 1.00 3.25 N ATOM 586 CA GLU A 39 -12.819 -12.167 -2.679 1.00 53.14 C ATOM 587 C GLU A 39 -12.515 -10.710 -2.346 1.00 13.42 C ATOM 588 O GLU A 39 -11.405 -10.230 -2.570 1.00 63.51 O ATOM 589 CB GLU A 39 -14.095 -12.255 -3.520 1.00 5.31 C ATOM 590 CG GLU A 39 -14.103 -13.421 -4.495 1.00 22.14 C ATOM 591 CD GLU A 39 -15.506 -13.855 -4.871 1.00 22.44 C ATOM 592 OE1 GLU A 39 -16.017 -14.810 -4.249 1.00 72.51 O ATOM 593 OE2 GLU A 39 -16.093 -13.242 -5.787 1.00 32.55 O ATOM 0 H GLU A 39 -13.921 -13.206 -1.227 1.00 3.25 H new ATOM 0 HA GLU A 39 -11.985 -12.571 -3.253 1.00 53.14 H new ATOM 0 HB2 GLU A 39 -14.953 -12.343 -2.854 1.00 5.31 H new ATOM 0 HB3 GLU A 39 -14.218 -11.326 -4.077 1.00 5.31 H new ATOM 0 HG2 GLU A 39 -13.559 -13.140 -5.397 1.00 22.14 H new ATOM 0 HG3 GLU A 39 -13.572 -14.264 -4.053 1.00 22.14 H new ATOM 601 N GLU A 40 -13.511 -10.011 -1.808 1.00 21.51 N ATOM 602 CA GLU A 40 -13.349 -8.609 -1.446 1.00 2.43 C ATOM 603 C GLU A 40 -12.054 -8.392 -0.670 1.00 10.20 C ATOM 604 O GLU A 40 -11.207 -7.592 -1.065 1.00 14.14 O ATOM 605 CB GLU A 40 -14.542 -8.134 -0.612 1.00 33.23 C ATOM 606 CG GLU A 40 -15.728 -7.684 -1.448 1.00 74.25 C ATOM 607 CD GLU A 40 -16.360 -6.408 -0.926 1.00 55.15 C ATOM 608 OE1 GLU A 40 -16.150 -5.347 -1.547 1.00 50.53 O ATOM 609 OE2 GLU A 40 -17.062 -6.473 0.106 1.00 44.44 O ATOM 0 H GLU A 40 -14.437 -10.393 -1.614 1.00 21.51 H new ATOM 0 HA GLU A 40 -13.302 -8.026 -2.366 1.00 2.43 H new ATOM 0 HB2 GLU A 40 -14.859 -8.942 0.047 1.00 33.23 H new ATOM 0 HB3 GLU A 40 -14.224 -7.309 0.025 1.00 33.23 H new ATOM 0 HG2 GLU A 40 -15.404 -7.530 -2.477 1.00 74.25 H new ATOM 0 HG3 GLU A 40 -16.477 -8.476 -1.465 1.00 74.25 H new ATOM 617 N ALA A 41 -11.908 -9.113 0.438 1.00 21.13 N ATOM 618 CA ALA A 41 -10.715 -9.002 1.270 1.00 1.02 C ATOM 619 C ALA A 41 -9.476 -8.742 0.420 1.00 34.23 C ATOM 620 O ALA A 41 -8.665 -7.871 0.734 1.00 11.23 O ATOM 621 CB ALA A 41 -10.533 -10.263 2.101 1.00 42.15 C ATOM 0 H ALA A 41 -12.600 -9.779 0.780 1.00 21.13 H new ATOM 0 HA ALA A 41 -10.847 -8.154 1.942 1.00 1.02 H new ATOM 0 HB1 ALA A 41 -9.639 -10.167 2.717 1.00 42.15 H new ATOM 0 HB2 ALA A 41 -11.403 -10.404 2.743 1.00 42.15 H new ATOM 0 HB3 ALA A 41 -10.427 -11.123 1.439 1.00 42.15 H new ATOM 627 N LYS A 42 -9.333 -9.506 -0.659 1.00 51.43 N ATOM 628 CA LYS A 42 -8.193 -9.359 -1.555 1.00 30.13 C ATOM 629 C LYS A 42 -8.311 -8.082 -2.382 1.00 22.34 C ATOM 630 O LYS A 42 -7.326 -7.374 -2.591 1.00 54.45 O ATOM 631 CB LYS A 42 -8.087 -10.571 -2.482 1.00 32.21 C ATOM 632 CG LYS A 42 -7.147 -11.649 -1.969 1.00 31.42 C ATOM 633 CD LYS A 42 -7.562 -13.028 -2.455 1.00 33.52 C ATOM 634 CE LYS A 42 -8.068 -12.985 -3.888 1.00 51.11 C ATOM 635 NZ LYS A 42 -7.672 -14.199 -4.653 1.00 30.33 N ATOM 0 H LYS A 42 -9.993 -10.233 -0.933 1.00 51.43 H new ATOM 0 HA LYS A 42 -7.291 -9.295 -0.946 1.00 30.13 H new ATOM 0 HB2 LYS A 42 -9.079 -11.001 -2.619 1.00 32.21 H new ATOM 0 HB3 LYS A 42 -7.745 -10.239 -3.462 1.00 32.21 H new ATOM 0 HG2 LYS A 42 -6.131 -11.436 -2.301 1.00 31.42 H new ATOM 0 HG3 LYS A 42 -7.135 -11.634 -0.879 1.00 31.42 H new ATOM 0 HD2 LYS A 42 -6.714 -13.709 -2.388 1.00 33.52 H new ATOM 0 HD3 LYS A 42 -8.341 -13.425 -1.805 1.00 33.52 H new ATOM 0 HE2 LYS A 42 -9.154 -12.895 -3.887 1.00 51.11 H new ATOM 0 HE3 LYS A 42 -7.675 -12.098 -4.385 1.00 51.11 H new ATOM 0 HZ1 LYS A 42 -8.036 -14.131 -5.625 1.00 30.33 H new ATOM 0 HZ2 LYS A 42 -6.635 -14.272 -4.676 1.00 30.33 H new ATOM 0 HZ3 LYS A 42 -8.068 -15.044 -4.193 1.00 30.33 H new ATOM 649 N ASN A 43 -9.522 -7.796 -2.848 1.00 20.53 N ATOM 650 CA ASN A 43 -9.768 -6.604 -3.652 1.00 3.22 C ATOM 651 C ASN A 43 -9.404 -5.341 -2.877 1.00 2.34 C ATOM 652 O ASN A 43 -8.694 -4.471 -3.383 1.00 24.10 O ATOM 653 CB ASN A 43 -11.235 -6.547 -4.081 1.00 55.02 C ATOM 654 CG ASN A 43 -12.037 -5.549 -3.267 1.00 51.44 C ATOM 655 OD1 ASN A 43 -12.447 -5.835 -2.142 1.00 1.14 O ATOM 656 ND2 ASN A 43 -12.267 -4.371 -3.835 1.00 71.24 N ATOM 0 H ASN A 43 -10.347 -8.372 -2.683 1.00 20.53 H new ATOM 0 HA ASN A 43 -9.138 -6.659 -4.540 1.00 3.22 H new ATOM 0 HB2 ASN A 43 -11.292 -6.280 -5.136 1.00 55.02 H new ATOM 0 HB3 ASN A 43 -11.680 -7.537 -3.978 1.00 55.02 H new ATOM 0 HD21 ASN A 43 -12.803 -3.660 -3.337 1.00 71.24 H new ATOM 0 HD22 ASN A 43 -11.908 -4.177 -4.770 1.00 71.24 H new ATOM 663 N TYR A 44 -9.894 -5.246 -1.646 1.00 53.43 N ATOM 664 CA TYR A 44 -9.622 -4.089 -0.801 1.00 43.43 C ATOM 665 C TYR A 44 -8.125 -3.811 -0.726 1.00 40.51 C ATOM 666 O TYR A 44 -7.672 -2.702 -1.014 1.00 40.34 O ATOM 667 CB TYR A 44 -10.183 -4.314 0.604 1.00 54.14 C ATOM 668 CG TYR A 44 -11.602 -3.823 0.775 1.00 51.51 C ATOM 669 CD1 TYR A 44 -11.879 -2.466 0.896 1.00 14.04 C ATOM 670 CD2 TYR A 44 -12.667 -4.715 0.819 1.00 43.24 C ATOM 671 CE1 TYR A 44 -13.174 -2.013 1.054 1.00 44.32 C ATOM 672 CE2 TYR A 44 -13.966 -4.270 0.976 1.00 62.43 C ATOM 673 CZ TYR A 44 -14.214 -2.918 1.092 1.00 53.43 C ATOM 674 OH TYR A 44 -15.507 -2.471 1.249 1.00 32.20 O ATOM 0 H TYR A 44 -10.482 -5.957 -1.211 1.00 53.43 H new ATOM 0 HA TYR A 44 -10.112 -3.222 -1.245 1.00 43.43 H new ATOM 0 HB2 TYR A 44 -10.146 -5.379 0.835 1.00 54.14 H new ATOM 0 HB3 TYR A 44 -9.543 -3.808 1.327 1.00 54.14 H new ATOM 0 HD1 TYR A 44 -11.068 -1.754 0.866 1.00 14.04 H new ATOM 0 HD2 TYR A 44 -12.476 -5.774 0.729 1.00 43.24 H new ATOM 0 HE1 TYR A 44 -13.371 -0.955 1.147 1.00 44.32 H new ATOM 0 HE2 TYR A 44 -14.782 -4.977 1.008 1.00 62.43 H new ATOM 0 HH TYR A 44 -16.119 -3.236 1.254 1.00 32.20 H new ATOM 684 N TYR A 45 -7.361 -4.824 -0.334 1.00 22.41 N ATOM 685 CA TYR A 45 -5.913 -4.689 -0.219 1.00 15.31 C ATOM 686 C TYR A 45 -5.297 -4.255 -1.545 1.00 50.44 C ATOM 687 O TYR A 45 -4.373 -3.443 -1.579 1.00 75.34 O ATOM 688 CB TYR A 45 -5.292 -6.011 0.238 1.00 25.31 C ATOM 689 CG TYR A 45 -5.641 -6.385 1.660 1.00 2.15 C ATOM 690 CD1 TYR A 45 -5.332 -5.540 2.718 1.00 55.30 C ATOM 691 CD2 TYR A 45 -6.282 -7.584 1.946 1.00 73.44 C ATOM 692 CE1 TYR A 45 -5.648 -5.878 4.019 1.00 12.43 C ATOM 693 CE2 TYR A 45 -6.603 -7.931 3.245 1.00 70.34 C ATOM 694 CZ TYR A 45 -6.284 -7.075 4.277 1.00 40.32 C ATOM 695 OH TYR A 45 -6.601 -7.416 5.572 1.00 41.33 O ATOM 0 H TYR A 45 -7.719 -5.747 -0.090 1.00 22.41 H new ATOM 0 HA TYR A 45 -5.704 -3.920 0.525 1.00 15.31 H new ATOM 0 HB2 TYR A 45 -5.622 -6.807 -0.429 1.00 25.31 H new ATOM 0 HB3 TYR A 45 -4.208 -5.945 0.144 1.00 25.31 H new ATOM 0 HD1 TYR A 45 -4.836 -4.602 2.520 1.00 55.30 H new ATOM 0 HD2 TYR A 45 -6.534 -8.257 1.139 1.00 73.44 H new ATOM 0 HE1 TYR A 45 -5.399 -5.209 4.830 1.00 12.43 H new ATOM 0 HE2 TYR A 45 -7.101 -8.867 3.450 1.00 70.34 H new ATOM 0 HH TYR A 45 -7.046 -8.289 5.581 1.00 41.33 H new ATOM 705 N LYS A 46 -5.819 -4.804 -2.638 1.00 33.24 N ATOM 706 CA LYS A 46 -5.324 -4.474 -3.970 1.00 55.41 C ATOM 707 C LYS A 46 -5.473 -2.982 -4.252 1.00 5.34 C ATOM 708 O LYS A 46 -4.713 -2.411 -5.033 1.00 45.32 O ATOM 709 CB LYS A 46 -6.075 -5.281 -5.030 1.00 34.32 C ATOM 710 CG LYS A 46 -5.501 -6.669 -5.258 1.00 74.53 C ATOM 711 CD LYS A 46 -5.962 -7.253 -6.582 1.00 24.04 C ATOM 712 CE LYS A 46 -4.792 -7.793 -7.390 1.00 23.12 C ATOM 713 NZ LYS A 46 -4.137 -6.726 -8.197 1.00 32.35 N ATOM 0 H LYS A 46 -6.584 -5.479 -2.627 1.00 33.24 H new ATOM 0 HA LYS A 46 -4.265 -4.730 -4.010 1.00 55.41 H new ATOM 0 HB2 LYS A 46 -7.119 -5.373 -4.732 1.00 34.32 H new ATOM 0 HB3 LYS A 46 -6.060 -4.732 -5.971 1.00 34.32 H new ATOM 0 HG2 LYS A 46 -4.412 -6.621 -5.240 1.00 74.53 H new ATOM 0 HG3 LYS A 46 -5.804 -7.327 -4.444 1.00 74.53 H new ATOM 0 HD2 LYS A 46 -6.679 -8.053 -6.398 1.00 24.04 H new ATOM 0 HD3 LYS A 46 -6.481 -6.487 -7.158 1.00 24.04 H new ATOM 0 HE2 LYS A 46 -4.061 -8.240 -6.716 1.00 23.12 H new ATOM 0 HE3 LYS A 46 -5.142 -8.586 -8.051 1.00 23.12 H new ATOM 0 HZ1 LYS A 46 -3.345 -7.133 -8.733 1.00 32.35 H new ATOM 0 HZ2 LYS A 46 -4.828 -6.317 -8.858 1.00 32.35 H new ATOM 0 HZ3 LYS A 46 -3.780 -5.982 -7.564 1.00 32.35 H new ATOM 727 N GLN A 47 -6.455 -2.358 -3.608 1.00 62.31 N ATOM 728 CA GLN A 47 -6.701 -0.932 -3.790 1.00 52.15 C ATOM 729 C GLN A 47 -5.811 -0.104 -2.871 1.00 41.40 C ATOM 730 O GLN A 47 -5.265 0.921 -3.278 1.00 53.20 O ATOM 731 CB GLN A 47 -8.172 -0.610 -3.521 1.00 42.10 C ATOM 732 CG GLN A 47 -9.117 -1.140 -4.588 1.00 33.41 C ATOM 733 CD GLN A 47 -10.504 -0.536 -4.492 1.00 70.53 C ATOM 734 OE1 GLN A 47 -10.706 0.637 -4.810 1.00 32.03 O ATOM 735 NE2 GLN A 47 -11.469 -1.335 -4.054 1.00 63.42 N ATOM 0 H GLN A 47 -7.092 -2.817 -2.957 1.00 62.31 H new ATOM 0 HA GLN A 47 -6.462 -0.676 -4.822 1.00 52.15 H new ATOM 0 HB2 GLN A 47 -8.456 -1.029 -2.556 1.00 42.10 H new ATOM 0 HB3 GLN A 47 -8.291 0.471 -3.447 1.00 42.10 H new ATOM 0 HG2 GLN A 47 -8.701 -0.930 -5.573 1.00 33.41 H new ATOM 0 HG3 GLN A 47 -9.190 -2.224 -4.497 1.00 33.41 H new ATOM 0 HE21 GLN A 47 -11.257 -2.300 -3.802 1.00 63.42 H new ATOM 0 HE22 GLN A 47 -12.423 -0.984 -3.970 1.00 63.42 H new ATOM 744 N GLY A 48 -5.668 -0.555 -1.628 1.00 53.24 N ATOM 745 CA GLY A 48 -4.844 0.157 -0.670 1.00 62.30 C ATOM 746 C GLY A 48 -3.374 0.137 -1.043 1.00 2.20 C ATOM 747 O GLY A 48 -2.637 1.077 -0.742 1.00 40.04 O ATOM 0 H GLY A 48 -6.109 -1.401 -1.268 1.00 53.24 H new ATOM 0 HA2 GLY A 48 -5.184 1.190 -0.600 1.00 62.30 H new ATOM 0 HA3 GLY A 48 -4.972 -0.288 0.317 1.00 62.30 H new ATOM 751 N ILE A 49 -2.947 -0.937 -1.698 1.00 22.21 N ATOM 752 CA ILE A 49 -1.555 -1.075 -2.112 1.00 41.12 C ATOM 753 C ILE A 49 -1.148 0.051 -3.056 1.00 35.15 C ATOM 754 O ILE A 49 -0.093 0.664 -2.890 1.00 45.22 O ATOM 755 CB ILE A 49 -1.306 -2.427 -2.806 1.00 32.24 C ATOM 756 CG1 ILE A 49 -1.164 -3.540 -1.765 1.00 64.43 C ATOM 757 CG2 ILE A 49 -0.063 -2.351 -3.682 1.00 52.41 C ATOM 758 CD1 ILE A 49 -1.399 -4.925 -2.329 1.00 33.35 C ATOM 0 H ILE A 49 -3.544 -1.724 -1.954 1.00 22.21 H new ATOM 0 HA ILE A 49 -0.950 -1.023 -1.207 1.00 41.12 H new ATOM 0 HB ILE A 49 -2.161 -2.657 -3.442 1.00 32.24 H new ATOM 0 HG12 ILE A 49 -0.165 -3.497 -1.332 1.00 64.43 H new ATOM 0 HG13 ILE A 49 -1.870 -3.361 -0.954 1.00 64.43 H new ATOM 0 HG21 ILE A 49 0.100 -3.314 -4.166 1.00 52.41 H new ATOM 0 HG22 ILE A 49 -0.200 -1.581 -4.442 1.00 52.41 H new ATOM 0 HG23 ILE A 49 0.802 -2.103 -3.066 1.00 52.41 H new ATOM 0 HD11 ILE A 49 -1.282 -5.665 -1.537 1.00 33.35 H new ATOM 0 HD12 ILE A 49 -2.408 -4.985 -2.737 1.00 33.35 H new ATOM 0 HD13 ILE A 49 -0.676 -5.123 -3.120 1.00 33.35 H new ATOM 770 N GLY A 50 -1.993 0.321 -4.046 1.00 24.51 N ATOM 771 CA GLY A 50 -1.704 1.374 -5.002 1.00 32.04 C ATOM 772 C GLY A 50 -1.840 2.758 -4.398 1.00 52.24 C ATOM 773 O GLY A 50 -1.251 3.720 -4.892 1.00 33.20 O ATOM 0 H GLY A 50 -2.873 -0.171 -4.203 1.00 24.51 H new ATOM 0 HA2 GLY A 50 -0.691 1.246 -5.384 1.00 32.04 H new ATOM 0 HA3 GLY A 50 -2.380 1.284 -5.853 1.00 32.04 H new ATOM 777 N HIS A 51 -2.622 2.859 -3.328 1.00 11.22 N ATOM 778 CA HIS A 51 -2.837 4.137 -2.656 1.00 40.10 C ATOM 779 C HIS A 51 -1.684 4.452 -1.709 1.00 71.51 C ATOM 780 O HIS A 51 -1.386 5.618 -1.442 1.00 71.11 O ATOM 781 CB HIS A 51 -4.156 4.116 -1.885 1.00 51.32 C ATOM 782 CG HIS A 51 -5.317 4.645 -2.669 1.00 51.12 C ATOM 783 ND1 HIS A 51 -5.432 5.966 -3.046 1.00 12.02 N ATOM 784 CD2 HIS A 51 -6.418 4.022 -3.150 1.00 74.31 C ATOM 785 CE1 HIS A 51 -6.554 6.133 -3.722 1.00 41.24 C ATOM 786 NE2 HIS A 51 -7.171 4.967 -3.800 1.00 44.51 N ATOM 0 H HIS A 51 -3.117 2.073 -2.908 1.00 11.22 H new ATOM 0 HA HIS A 51 -2.883 4.917 -3.416 1.00 40.10 H new ATOM 0 HB2 HIS A 51 -4.372 3.093 -1.578 1.00 51.32 H new ATOM 0 HB3 HIS A 51 -4.045 4.705 -0.975 1.00 51.32 H new ATOM 0 HD2 HIS A 51 -6.659 2.975 -3.042 1.00 74.31 H new ATOM 0 HE1 HIS A 51 -6.907 7.064 -4.140 1.00 41.24 H new ATOM 0 HE2 HIS A 51 -8.062 4.797 -4.267 1.00 44.51 H new ATOM 795 N LEU A 52 -1.040 3.408 -1.202 1.00 23.24 N ATOM 796 CA LEU A 52 0.081 3.573 -0.281 1.00 22.53 C ATOM 797 C LEU A 52 1.307 4.119 -1.009 1.00 41.45 C ATOM 798 O LEU A 52 1.781 5.216 -0.712 1.00 14.13 O ATOM 799 CB LEU A 52 0.422 2.239 0.385 1.00 62.01 C ATOM 800 CG LEU A 52 -0.558 1.752 1.452 1.00 53.45 C ATOM 801 CD1 LEU A 52 -0.417 0.253 1.665 1.00 25.44 C ATOM 802 CD2 LEU A 52 -0.340 2.501 2.757 1.00 32.21 C ATOM 0 H LEU A 52 -1.274 2.438 -1.412 1.00 23.24 H new ATOM 0 HA LEU A 52 -0.214 4.289 0.486 1.00 22.53 H new ATOM 0 HB2 LEU A 52 0.492 1.476 -0.390 1.00 62.01 H new ATOM 0 HB3 LEU A 52 1.409 2.324 0.839 1.00 62.01 H new ATOM 0 HG LEU A 52 -1.571 1.954 1.105 1.00 53.45 H new ATOM 0 HD11 LEU A 52 -1.123 -0.074 2.428 1.00 25.44 H new ATOM 0 HD12 LEU A 52 -0.625 -0.268 0.731 1.00 25.44 H new ATOM 0 HD13 LEU A 52 0.599 0.025 1.989 1.00 25.44 H new ATOM 0 HD21 LEU A 52 -1.046 2.141 3.505 1.00 32.21 H new ATOM 0 HD22 LEU A 52 0.678 2.332 3.108 1.00 32.21 H new ATOM 0 HD23 LEU A 52 -0.495 3.568 2.595 1.00 32.21 H new ATOM 814 N LEU A 53 1.813 3.346 -1.964 1.00 11.32 N ATOM 815 CA LEU A 53 2.982 3.754 -2.736 1.00 20.21 C ATOM 816 C LEU A 53 2.804 5.162 -3.292 1.00 20.45 C ATOM 817 O LEU A 53 3.735 5.969 -3.274 1.00 41.24 O ATOM 818 CB LEU A 53 3.230 2.769 -3.880 1.00 64.35 C ATOM 819 CG LEU A 53 3.505 1.321 -3.473 1.00 10.21 C ATOM 820 CD1 LEU A 53 3.365 0.394 -4.669 1.00 72.23 C ATOM 821 CD2 LEU A 53 4.890 1.195 -2.857 1.00 74.15 C ATOM 0 H LEU A 53 1.433 2.435 -2.222 1.00 11.32 H new ATOM 0 HA LEU A 53 3.845 3.754 -2.070 1.00 20.21 H new ATOM 0 HB2 LEU A 53 2.361 2.781 -4.538 1.00 64.35 H new ATOM 0 HB3 LEU A 53 4.077 3.128 -4.464 1.00 64.35 H new ATOM 0 HG LEU A 53 2.768 1.028 -2.725 1.00 10.21 H new ATOM 0 HD11 LEU A 53 3.564 -0.632 -4.359 1.00 72.23 H new ATOM 0 HD12 LEU A 53 2.352 0.463 -5.066 1.00 72.23 H new ATOM 0 HD13 LEU A 53 4.078 0.685 -5.440 1.00 72.23 H new ATOM 0 HD21 LEU A 53 5.069 0.158 -2.573 1.00 74.15 H new ATOM 0 HD22 LEU A 53 5.641 1.507 -3.583 1.00 74.15 H new ATOM 0 HD23 LEU A 53 4.954 1.829 -1.973 1.00 74.15 H new ATOM 833 N ARG A 54 1.605 5.453 -3.782 1.00 22.20 N ATOM 834 CA ARG A 54 1.304 6.765 -4.343 1.00 72.51 C ATOM 835 C ARG A 54 1.693 7.873 -3.368 1.00 63.03 C ATOM 836 O ARG A 54 2.050 8.978 -3.779 1.00 72.23 O ATOM 837 CB ARG A 54 -0.182 6.870 -4.685 1.00 72.13 C ATOM 838 CG ARG A 54 -0.495 7.927 -5.731 1.00 22.43 C ATOM 839 CD ARG A 54 -1.705 7.542 -6.568 1.00 31.12 C ATOM 840 NE ARG A 54 -1.323 6.864 -7.803 1.00 65.01 N ATOM 841 CZ ARG A 54 -0.887 7.499 -8.886 1.00 55.33 C ATOM 842 NH1 ARG A 54 -0.778 8.819 -8.886 1.00 51.54 N ATOM 843 NH2 ARG A 54 -0.559 6.810 -9.972 1.00 23.23 N ATOM 0 H ARG A 54 0.824 4.797 -3.802 1.00 22.20 H new ATOM 0 HA ARG A 54 1.887 6.885 -5.256 1.00 72.51 H new ATOM 0 HB2 ARG A 54 -0.533 5.902 -5.043 1.00 72.13 H new ATOM 0 HB3 ARG A 54 -0.740 7.095 -3.776 1.00 72.13 H new ATOM 0 HG2 ARG A 54 -0.680 8.882 -5.240 1.00 22.43 H new ATOM 0 HG3 ARG A 54 0.369 8.064 -6.381 1.00 22.43 H new ATOM 0 HD2 ARG A 54 -2.357 6.892 -5.985 1.00 31.12 H new ATOM 0 HD3 ARG A 54 -2.279 8.437 -6.808 1.00 31.12 H new ATOM 0 HE ARG A 54 -1.395 5.847 -7.837 1.00 65.01 H new ATOM 0 HH11 ARG A 54 -1.029 9.351 -8.053 1.00 51.54 H new ATOM 0 HH12 ARG A 54 -0.443 9.303 -9.719 1.00 51.54 H new ATOM 0 HH21 ARG A 54 -0.642 5.793 -9.975 1.00 23.23 H new ATOM 0 HH22 ARG A 54 -0.224 7.297 -10.803 1.00 23.23 H new ATOM 857 N GLY A 55 1.620 7.571 -2.076 1.00 72.54 N ATOM 858 CA GLY A 55 1.966 8.551 -1.063 1.00 70.33 C ATOM 859 C GLY A 55 3.399 8.413 -0.588 1.00 40.20 C ATOM 860 O GLY A 55 3.939 9.319 0.049 1.00 63.13 O ATOM 0 H GLY A 55 1.327 6.664 -1.712 1.00 72.54 H new ATOM 0 HA2 GLY A 55 1.815 9.553 -1.465 1.00 70.33 H new ATOM 0 HA3 GLY A 55 1.293 8.443 -0.213 1.00 70.33 H new ATOM 864 N ILE A 56 4.016 7.276 -0.896 1.00 1.22 N ATOM 865 CA ILE A 56 5.393 7.024 -0.494 1.00 12.21 C ATOM 866 C ILE A 56 6.368 7.419 -1.598 1.00 20.53 C ATOM 867 O ILE A 56 7.559 7.614 -1.349 1.00 5.23 O ATOM 868 CB ILE A 56 5.614 5.542 -0.137 1.00 41.24 C ATOM 869 CG1 ILE A 56 4.614 5.100 0.935 1.00 63.52 C ATOM 870 CG2 ILE A 56 7.041 5.316 0.337 1.00 24.23 C ATOM 871 CD1 ILE A 56 4.387 3.604 0.969 1.00 3.12 C ATOM 0 H ILE A 56 3.584 6.516 -1.422 1.00 1.22 H new ATOM 0 HA ILE A 56 5.580 7.634 0.390 1.00 12.21 H new ATOM 0 HB ILE A 56 5.451 4.940 -1.031 1.00 41.24 H new ATOM 0 HG12 ILE A 56 4.972 5.427 1.911 1.00 63.52 H new ATOM 0 HG13 ILE A 56 3.661 5.600 0.760 1.00 63.52 H new ATOM 0 HG21 ILE A 56 7.180 4.264 0.585 1.00 24.23 H new ATOM 0 HG22 ILE A 56 7.736 5.597 -0.454 1.00 24.23 H new ATOM 0 HG23 ILE A 56 7.232 5.925 1.221 1.00 24.23 H new ATOM 0 HD11 ILE A 56 3.668 3.363 1.752 1.00 3.12 H new ATOM 0 HD12 ILE A 56 4.000 3.273 0.006 1.00 3.12 H new ATOM 0 HD13 ILE A 56 5.330 3.097 1.174 1.00 3.12 H new ATOM 883 N SER A 57 5.857 7.535 -2.819 1.00 42.30 N ATOM 884 CA SER A 57 6.682 7.907 -3.962 1.00 62.40 C ATOM 885 C SER A 57 6.552 9.396 -4.266 1.00 25.41 C ATOM 886 O SER A 57 6.606 9.810 -5.426 1.00 32.13 O ATOM 887 CB SER A 57 6.287 7.087 -5.191 1.00 75.43 C ATOM 888 OG SER A 57 6.784 5.762 -5.103 1.00 13.11 O ATOM 0 H SER A 57 4.874 7.377 -3.042 1.00 42.30 H new ATOM 0 HA SER A 57 7.722 7.696 -3.712 1.00 62.40 H new ATOM 0 HB2 SER A 57 5.201 7.066 -5.284 1.00 75.43 H new ATOM 0 HB3 SER A 57 6.675 7.565 -6.091 1.00 75.43 H new ATOM 0 HG SER A 57 6.516 5.259 -5.900 1.00 13.11 H new ATOM 894 N ILE A 58 6.378 10.195 -3.220 1.00 21.23 N ATOM 895 CA ILE A 58 6.241 11.637 -3.374 1.00 23.41 C ATOM 896 C ILE A 58 7.577 12.342 -3.161 1.00 1.42 C ATOM 897 O ILE A 58 7.699 13.545 -3.394 1.00 1.14 O ATOM 898 CB ILE A 58 5.206 12.213 -2.390 1.00 63.11 C ATOM 899 CG1 ILE A 58 3.849 11.534 -2.589 1.00 11.43 C ATOM 900 CG2 ILE A 58 5.083 13.719 -2.573 1.00 33.24 C ATOM 901 CD1 ILE A 58 3.455 11.385 -4.041 1.00 74.14 C ATOM 0 H ILE A 58 6.328 9.868 -2.255 1.00 21.23 H new ATOM 0 HA ILE A 58 5.898 11.814 -4.393 1.00 23.41 H new ATOM 0 HB ILE A 58 5.544 12.017 -1.373 1.00 63.11 H new ATOM 0 HG12 ILE A 58 3.874 10.548 -2.125 1.00 11.43 H new ATOM 0 HG13 ILE A 58 3.083 12.111 -2.071 1.00 11.43 H new ATOM 0 HG21 ILE A 58 4.348 14.112 -1.871 1.00 33.24 H new ATOM 0 HG22 ILE A 58 6.049 14.188 -2.387 1.00 33.24 H new ATOM 0 HG23 ILE A 58 4.764 13.937 -3.592 1.00 33.24 H new ATOM 0 HD11 ILE A 58 2.483 10.896 -4.106 1.00 74.14 H new ATOM 0 HD12 ILE A 58 3.398 12.369 -4.505 1.00 74.14 H new ATOM 0 HD13 ILE A 58 4.200 10.782 -4.560 1.00 74.14 H new ATOM 1060 N TRP A 70 4.734 19.992 6.135 1.00 21.53 N ATOM 1061 CA TRP A 70 5.774 19.028 5.790 1.00 52.42 C ATOM 1062 C TRP A 70 6.086 18.118 6.972 1.00 15.13 C ATOM 1063 O TRP A 70 6.499 16.973 6.793 1.00 51.32 O ATOM 1064 CB TRP A 70 7.042 19.755 5.340 1.00 33.31 C ATOM 1065 CG TRP A 70 7.077 20.032 3.867 1.00 55.13 C ATOM 1066 CD1 TRP A 70 7.248 21.247 3.265 1.00 71.34 C ATOM 1067 CD2 TRP A 70 6.935 19.075 2.811 1.00 50.41 C ATOM 1068 NE1 TRP A 70 7.220 21.101 1.899 1.00 24.23 N ATOM 1069 CE2 TRP A 70 7.031 19.779 1.595 1.00 50.31 C ATOM 1070 CE3 TRP A 70 6.739 17.692 2.775 1.00 54.30 C ATOM 1071 CZ2 TRP A 70 6.935 19.146 0.359 1.00 30.34 C ATOM 1072 CZ3 TRP A 70 6.644 17.065 1.548 1.00 44.13 C ATOM 1073 CH2 TRP A 70 6.743 17.791 0.354 1.00 24.33 C ATOM 0 HA TRP A 70 5.407 18.412 4.969 1.00 52.42 H new ATOM 0 HB2 TRP A 70 7.124 20.697 5.882 1.00 33.31 H new ATOM 0 HB3 TRP A 70 7.911 19.156 5.610 1.00 33.31 H new ATOM 0 HD1 TRP A 70 7.385 22.183 3.786 1.00 71.34 H new ATOM 0 HE1 TRP A 70 7.323 21.856 1.221 1.00 24.23 H new ATOM 0 HE3 TRP A 70 6.663 17.124 3.690 1.00 54.30 H new ATOM 0 HZ2 TRP A 70 7.009 19.704 -0.563 1.00 30.34 H new ATOM 0 HZ3 TRP A 70 6.491 15.997 1.508 1.00 44.13 H new ATOM 0 HH2 TRP A 70 6.666 17.271 -0.589 1.00 24.33 H new ATOM 1084 N GLU A 71 5.890 18.637 8.181 1.00 55.24 N ATOM 1085 CA GLU A 71 6.153 17.869 9.392 1.00 41.11 C ATOM 1086 C GLU A 71 5.167 16.712 9.530 1.00 43.53 C ATOM 1087 O GLU A 71 5.565 15.557 9.674 1.00 32.11 O ATOM 1088 CB GLU A 71 6.068 18.772 10.624 1.00 11.24 C ATOM 1089 CG GLU A 71 7.383 19.449 10.975 1.00 44.12 C ATOM 1090 CD GLU A 71 8.278 19.647 9.766 1.00 64.33 C ATOM 1091 OE1 GLU A 71 9.430 19.167 9.797 1.00 30.52 O ATOM 1092 OE2 GLU A 71 7.824 20.281 8.789 1.00 54.21 O ATOM 0 H GLU A 71 5.551 19.584 8.347 1.00 55.24 H new ATOM 0 HA GLU A 71 7.160 17.459 9.318 1.00 41.11 H new ATOM 0 HB2 GLU A 71 5.310 19.536 10.452 1.00 11.24 H new ATOM 0 HB3 GLU A 71 5.735 18.179 11.476 1.00 11.24 H new ATOM 0 HG2 GLU A 71 7.178 20.417 11.433 1.00 44.12 H new ATOM 0 HG3 GLU A 71 7.909 18.849 11.718 1.00 44.12 H new ATOM 1100 N SER A 72 3.877 17.033 9.482 1.00 20.12 N ATOM 1101 CA SER A 72 2.834 16.022 9.604 1.00 30.50 C ATOM 1102 C SER A 72 2.879 15.050 8.428 1.00 11.11 C ATOM 1103 O SER A 72 2.586 13.865 8.578 1.00 74.35 O ATOM 1104 CB SER A 72 1.458 16.686 9.678 1.00 13.54 C ATOM 1105 OG SER A 72 1.557 18.088 9.491 1.00 54.44 O ATOM 0 H SER A 72 3.530 17.984 9.360 1.00 20.12 H new ATOM 0 HA SER A 72 3.010 15.462 10.523 1.00 30.50 H new ATOM 0 HB2 SER A 72 0.804 16.260 8.917 1.00 13.54 H new ATOM 0 HB3 SER A 72 1.001 16.476 10.645 1.00 13.54 H new ATOM 0 HG SER A 72 1.901 18.504 10.309 1.00 54.44 H new ATOM 1111 N ALA A 73 3.247 15.562 7.259 1.00 72.32 N ATOM 1112 CA ALA A 73 3.333 14.741 6.058 1.00 73.22 C ATOM 1113 C ALA A 73 4.447 13.705 6.179 1.00 4.52 C ATOM 1114 O ALA A 73 4.274 12.547 5.801 1.00 30.11 O ATOM 1115 CB ALA A 73 3.554 15.616 4.833 1.00 50.33 C ATOM 0 H ALA A 73 3.491 16.542 7.118 1.00 72.32 H new ATOM 0 HA ALA A 73 2.388 14.209 5.944 1.00 73.22 H new ATOM 0 HB1 ALA A 73 3.616 14.988 3.944 1.00 50.33 H new ATOM 0 HB2 ALA A 73 2.722 16.312 4.728 1.00 50.33 H new ATOM 0 HB3 ALA A 73 4.483 16.175 4.948 1.00 50.33 H new ATOM 1121 N ARG A 74 5.588 14.132 6.708 1.00 1.14 N ATOM 1122 CA ARG A 74 6.731 13.243 6.876 1.00 73.12 C ATOM 1123 C ARG A 74 6.397 12.102 7.833 1.00 53.14 C ATOM 1124 O ARG A 74 6.919 10.996 7.703 1.00 65.53 O ATOM 1125 CB ARG A 74 7.939 14.022 7.397 1.00 31.34 C ATOM 1126 CG ARG A 74 9.247 13.642 6.722 1.00 3.24 C ATOM 1127 CD ARG A 74 10.419 13.735 7.686 1.00 71.44 C ATOM 1128 NE ARG A 74 10.151 13.038 8.942 1.00 62.10 N ATOM 1129 CZ ARG A 74 10.198 11.716 9.073 1.00 42.24 C ATOM 1130 NH1 ARG A 74 10.501 10.953 8.032 1.00 1.42 N ATOM 1131 NH2 ARG A 74 9.941 11.157 10.248 1.00 71.30 N ATOM 0 H ARG A 74 5.746 15.088 7.028 1.00 1.14 H new ATOM 0 HA ARG A 74 6.974 12.818 5.902 1.00 73.12 H new ATOM 0 HB2 ARG A 74 7.762 15.088 7.254 1.00 31.34 H new ATOM 0 HB3 ARG A 74 8.032 13.856 8.470 1.00 31.34 H new ATOM 0 HG2 ARG A 74 9.175 12.627 6.332 1.00 3.24 H new ATOM 0 HG3 ARG A 74 9.422 14.299 5.870 1.00 3.24 H new ATOM 0 HD2 ARG A 74 11.308 13.311 7.218 1.00 71.44 H new ATOM 0 HD3 ARG A 74 10.637 14.783 7.892 1.00 71.44 H new ATOM 0 HE ARG A 74 9.915 13.596 9.763 1.00 62.10 H new ATOM 0 HH11 ARG A 74 10.699 11.380 7.127 1.00 1.42 H new ATOM 0 HH12 ARG A 74 10.536 9.939 8.136 1.00 1.42 H new ATOM 0 HH21 ARG A 74 9.707 11.741 11.051 1.00 71.30 H new ATOM 0 HH22 ARG A 74 9.977 10.143 10.349 1.00 71.30 H new ATOM 1145 N GLN A 75 5.523 12.382 8.796 1.00 43.50 N ATOM 1146 CA GLN A 75 5.120 11.380 9.776 1.00 10.54 C ATOM 1147 C GLN A 75 4.175 10.359 9.153 1.00 24.42 C ATOM 1148 O GLN A 75 4.480 9.166 9.102 1.00 1.55 O ATOM 1149 CB GLN A 75 4.447 12.051 10.976 1.00 63.14 C ATOM 1150 CG GLN A 75 5.379 12.260 12.158 1.00 45.24 C ATOM 1151 CD GLN A 75 4.991 11.422 13.360 1.00 2.34 C ATOM 1152 OE1 GLN A 75 5.285 10.228 13.421 1.00 22.25 O ATOM 1153 NE2 GLN A 75 4.327 12.046 14.327 1.00 74.13 N ATOM 0 H GLN A 75 5.081 13.293 8.918 1.00 43.50 H new ATOM 0 HA GLN A 75 6.015 10.859 10.115 1.00 10.54 H new ATOM 0 HB2 GLN A 75 4.047 13.016 10.665 1.00 63.14 H new ATOM 0 HB3 GLN A 75 3.601 11.442 11.295 1.00 63.14 H new ATOM 0 HG2 GLN A 75 6.398 12.013 11.861 1.00 45.24 H new ATOM 0 HG3 GLN A 75 5.375 13.314 12.437 1.00 45.24 H new ATOM 0 HE21 GLN A 75 4.104 13.037 14.235 1.00 74.13 H new ATOM 0 HE22 GLN A 75 4.040 11.534 15.161 1.00 74.13 H new ATOM 1162 N MET A 76 3.027 10.832 8.680 1.00 31.43 N ATOM 1163 CA MET A 76 2.038 9.959 8.059 1.00 21.21 C ATOM 1164 C MET A 76 2.688 9.056 7.016 1.00 10.44 C ATOM 1165 O MET A 76 2.406 7.860 6.957 1.00 75.12 O ATOM 1166 CB MET A 76 0.928 10.790 7.412 1.00 34.12 C ATOM 1167 CG MET A 76 0.078 11.554 8.413 1.00 41.05 C ATOM 1168 SD MET A 76 -0.102 13.295 7.983 1.00 0.34 S ATOM 1169 CE MET A 76 -0.810 13.168 6.344 1.00 45.32 C ATOM 0 H MET A 76 2.759 11.815 8.715 1.00 31.43 H new ATOM 0 HA MET A 76 1.605 9.331 8.837 1.00 21.21 H new ATOM 0 HB2 MET A 76 1.375 11.497 6.713 1.00 34.12 H new ATOM 0 HB3 MET A 76 0.284 10.131 6.830 1.00 34.12 H new ATOM 0 HG2 MET A 76 -0.909 11.094 8.472 1.00 41.05 H new ATOM 0 HG3 MET A 76 0.527 11.473 9.403 1.00 41.05 H new ATOM 0 HE1 MET A 76 -1.639 13.869 6.251 1.00 45.32 H new ATOM 0 HE2 MET A 76 -0.049 13.404 5.600 1.00 45.32 H new ATOM 0 HE3 MET A 76 -1.173 12.153 6.182 1.00 45.32 H new ATOM 1179 N GLN A 77 3.559 9.637 6.198 1.00 61.45 N ATOM 1180 CA GLN A 77 4.248 8.883 5.156 1.00 34.14 C ATOM 1181 C GLN A 77 4.961 7.670 5.744 1.00 12.03 C ATOM 1182 O GLN A 77 4.715 6.536 5.336 1.00 64.51 O ATOM 1183 CB GLN A 77 5.253 9.777 4.430 1.00 0.14 C ATOM 1184 CG GLN A 77 4.797 10.204 3.045 1.00 24.45 C ATOM 1185 CD GLN A 77 5.729 11.221 2.411 1.00 13.41 C ATOM 1186 OE1 GLN A 77 6.266 12.095 3.091 1.00 11.24 O ATOM 1187 NE2 GLN A 77 5.923 11.110 1.102 1.00 11.20 N ATOM 0 H GLN A 77 3.805 10.626 6.236 1.00 61.45 H new ATOM 0 HA GLN A 77 3.502 8.533 4.442 1.00 34.14 H new ATOM 0 HB2 GLN A 77 5.438 10.666 5.033 1.00 0.14 H new ATOM 0 HB3 GLN A 77 6.202 9.248 4.344 1.00 0.14 H new ATOM 0 HG2 GLN A 77 4.731 9.327 2.402 1.00 24.45 H new ATOM 0 HG3 GLN A 77 3.795 10.627 3.111 1.00 24.45 H new ATOM 0 HE21 GLN A 77 5.457 10.369 0.578 1.00 11.20 H new ATOM 0 HE22 GLN A 77 6.538 11.765 0.620 1.00 11.20 H new ATOM 1196 N GLN A 78 5.846 7.918 6.706 1.00 44.32 N ATOM 1197 CA GLN A 78 6.595 6.844 7.348 1.00 12.03 C ATOM 1198 C GLN A 78 5.665 5.720 7.790 1.00 31.22 C ATOM 1199 O GLN A 78 6.022 4.543 7.725 1.00 31.32 O ATOM 1200 CB GLN A 78 7.368 7.385 8.553 1.00 12.12 C ATOM 1201 CG GLN A 78 8.124 6.312 9.321 1.00 12.22 C ATOM 1202 CD GLN A 78 8.730 6.835 10.608 1.00 15.22 C ATOM 1203 OE1 GLN A 78 9.951 6.917 10.746 1.00 63.41 O ATOM 1204 NE2 GLN A 78 7.877 7.191 11.562 1.00 0.34 N ATOM 0 H GLN A 78 6.061 8.851 7.057 1.00 44.32 H new ATOM 0 HA GLN A 78 7.301 6.442 6.621 1.00 12.03 H new ATOM 0 HB2 GLN A 78 8.074 8.142 8.211 1.00 12.12 H new ATOM 0 HB3 GLN A 78 6.671 7.881 9.229 1.00 12.12 H new ATOM 0 HG2 GLN A 78 7.447 5.489 9.551 1.00 12.22 H new ATOM 0 HG3 GLN A 78 8.915 5.907 8.689 1.00 12.22 H new ATOM 0 HE21 GLN A 78 6.873 7.107 11.406 1.00 0.34 H new ATOM 0 HE22 GLN A 78 8.226 7.549 12.451 1.00 0.34 H new ATOM 1213 N LYS A 79 4.470 6.089 8.239 1.00 53.20 N ATOM 1214 CA LYS A 79 3.486 5.112 8.690 1.00 75.41 C ATOM 1215 C LYS A 79 3.161 4.115 7.583 1.00 42.21 C ATOM 1216 O LYS A 79 3.155 2.905 7.805 1.00 75.23 O ATOM 1217 CB LYS A 79 2.208 5.817 9.148 1.00 21.13 C ATOM 1218 CG LYS A 79 1.551 5.166 10.353 1.00 22.30 C ATOM 1219 CD LYS A 79 0.770 6.175 11.176 1.00 42.51 C ATOM 1220 CE LYS A 79 -0.252 5.493 12.073 1.00 4.21 C ATOM 1221 NZ LYS A 79 -1.603 5.462 11.448 1.00 51.14 N ATOM 0 H LYS A 79 4.159 7.059 8.300 1.00 53.20 H new ATOM 0 HA LYS A 79 3.913 4.567 9.531 1.00 75.41 H new ATOM 0 HB2 LYS A 79 2.442 6.854 9.389 1.00 21.13 H new ATOM 0 HB3 LYS A 79 1.497 5.834 8.322 1.00 21.13 H new ATOM 0 HG2 LYS A 79 0.883 4.372 10.019 1.00 22.30 H new ATOM 0 HG3 LYS A 79 2.314 4.699 10.976 1.00 22.30 H new ATOM 0 HD2 LYS A 79 1.459 6.759 11.786 1.00 42.51 H new ATOM 0 HD3 LYS A 79 0.263 6.874 10.511 1.00 42.51 H new ATOM 0 HE2 LYS A 79 0.073 4.475 12.286 1.00 4.21 H new ATOM 0 HE3 LYS A 79 -0.305 6.017 13.027 1.00 4.21 H new ATOM 0 HZ1 LYS A 79 -2.325 5.347 12.188 1.00 51.14 H new ATOM 0 HZ2 LYS A 79 -1.770 6.352 10.937 1.00 51.14 H new ATOM 0 HZ3 LYS A 79 -1.659 4.665 10.782 1.00 51.14 H new ATOM 1235 N MET A 80 2.892 4.632 6.389 1.00 43.32 N ATOM 1236 CA MET A 80 2.566 3.787 5.245 1.00 31.15 C ATOM 1237 C MET A 80 3.711 2.825 4.938 1.00 3.42 C ATOM 1238 O MET A 80 3.487 1.654 4.636 1.00 31.40 O ATOM 1239 CB MET A 80 2.265 4.647 4.017 1.00 12.12 C ATOM 1240 CG MET A 80 0.979 5.449 4.139 1.00 24.44 C ATOM 1241 SD MET A 80 1.280 7.199 4.454 1.00 4.21 S ATOM 1242 CE MET A 80 1.162 7.866 2.796 1.00 22.23 C ATOM 0 H MET A 80 2.893 5.632 6.188 1.00 43.32 H new ATOM 0 HA MET A 80 1.680 3.204 5.496 1.00 31.15 H new ATOM 0 HB2 MET A 80 3.096 5.332 3.850 1.00 12.12 H new ATOM 0 HB3 MET A 80 2.201 4.004 3.139 1.00 12.12 H new ATOM 0 HG2 MET A 80 0.401 5.343 3.221 1.00 24.44 H new ATOM 0 HG3 MET A 80 0.374 5.037 4.946 1.00 24.44 H new ATOM 0 HE1 MET A 80 1.644 8.843 2.762 1.00 22.23 H new ATOM 0 HE2 MET A 80 1.658 7.192 2.097 1.00 22.23 H new ATOM 0 HE3 MET A 80 0.113 7.969 2.519 1.00 22.23 H new ATOM 1252 N LYS A 81 4.938 3.330 5.017 1.00 32.14 N ATOM 1253 CA LYS A 81 6.119 2.517 4.749 1.00 62.15 C ATOM 1254 C LYS A 81 6.200 1.340 5.717 1.00 53.33 C ATOM 1255 O LYS A 81 6.721 0.279 5.374 1.00 52.32 O ATOM 1256 CB LYS A 81 7.386 3.368 4.858 1.00 64.52 C ATOM 1257 CG LYS A 81 8.157 3.479 3.553 1.00 72.15 C ATOM 1258 CD LYS A 81 9.331 4.434 3.681 1.00 63.31 C ATOM 1259 CE LYS A 81 10.628 3.788 3.214 1.00 4.41 C ATOM 1260 NZ LYS A 81 11.817 4.598 3.594 1.00 11.04 N ATOM 0 H LYS A 81 5.140 4.299 5.264 1.00 32.14 H new ATOM 0 HA LYS A 81 6.038 2.127 3.735 1.00 62.15 H new ATOM 0 HB2 LYS A 81 7.114 4.368 5.196 1.00 64.52 H new ATOM 0 HB3 LYS A 81 8.037 2.940 5.620 1.00 64.52 H new ATOM 0 HG2 LYS A 81 8.518 2.494 3.257 1.00 72.15 H new ATOM 0 HG3 LYS A 81 7.490 3.824 2.763 1.00 72.15 H new ATOM 0 HD2 LYS A 81 9.138 5.331 3.093 1.00 63.31 H new ATOM 0 HD3 LYS A 81 9.433 4.749 4.719 1.00 63.31 H new ATOM 0 HE2 LYS A 81 10.714 2.791 3.647 1.00 4.41 H new ATOM 0 HE3 LYS A 81 10.603 3.665 2.131 1.00 4.41 H new ATOM 0 HZ1 LYS A 81 12.681 4.125 3.259 1.00 11.04 H new ATOM 0 HZ2 LYS A 81 11.748 5.541 3.161 1.00 11.04 H new ATOM 0 HZ3 LYS A 81 11.855 4.695 4.629 1.00 11.04 H new ATOM 1274 N GLU A 82 5.681 1.536 6.925 1.00 21.34 N ATOM 1275 CA GLU A 82 5.696 0.491 7.941 1.00 30.21 C ATOM 1276 C GLU A 82 4.489 -0.432 7.790 1.00 62.34 C ATOM 1277 O GLU A 82 4.598 -1.649 7.941 1.00 25.05 O ATOM 1278 CB GLU A 82 5.708 1.108 9.341 1.00 5.20 C ATOM 1279 CG GLU A 82 7.102 1.273 9.921 1.00 2.51 C ATOM 1280 CD GLU A 82 7.493 0.132 10.838 1.00 63.23 C ATOM 1281 OE1 GLU A 82 6.586 -0.590 11.304 1.00 22.34 O ATOM 1282 OE2 GLU A 82 8.703 -0.041 11.089 1.00 24.20 O ATOM 0 H GLU A 82 5.245 2.409 7.224 1.00 21.34 H new ATOM 0 HA GLU A 82 6.603 -0.099 7.805 1.00 30.21 H new ATOM 0 HB2 GLU A 82 5.221 2.083 9.304 1.00 5.20 H new ATOM 0 HB3 GLU A 82 5.117 0.482 10.010 1.00 5.20 H new ATOM 0 HG2 GLU A 82 7.824 1.343 9.107 1.00 2.51 H new ATOM 0 HG3 GLU A 82 7.152 2.211 10.473 1.00 2.51 H new ATOM 1290 N THR A 83 3.335 0.158 7.491 1.00 43.54 N ATOM 1291 CA THR A 83 2.107 -0.609 7.321 1.00 21.41 C ATOM 1292 C THR A 83 2.074 -1.300 5.963 1.00 64.42 C ATOM 1293 O THR A 83 1.328 -2.260 5.762 1.00 23.24 O ATOM 1294 CB THR A 83 0.863 0.288 7.459 1.00 54.23 C ATOM 1295 OG1 THR A 83 0.224 0.047 8.719 1.00 44.04 O ATOM 1296 CG2 THR A 83 -0.121 0.027 6.328 1.00 72.23 C ATOM 0 H THR A 83 3.226 1.164 7.362 1.00 43.54 H new ATOM 0 HA THR A 83 2.092 -1.362 8.108 1.00 21.41 H new ATOM 0 HB THR A 83 1.184 1.328 7.407 1.00 54.23 H new ATOM 0 HG1 THR A 83 -0.565 0.622 8.801 1.00 44.04 H new ATOM 0 HG21 THR A 83 -0.991 0.672 6.447 1.00 72.23 H new ATOM 0 HG22 THR A 83 0.359 0.238 5.372 1.00 72.23 H new ATOM 0 HG23 THR A 83 -0.436 -1.016 6.354 1.00 72.23 H new ATOM 1304 N LEU A 84 2.885 -0.807 5.033 1.00 13.22 N ATOM 1305 CA LEU A 84 2.949 -1.378 3.692 1.00 55.42 C ATOM 1306 C LEU A 84 3.469 -2.812 3.735 1.00 53.44 C ATOM 1307 O LEU A 84 2.756 -3.750 3.378 1.00 45.42 O ATOM 1308 CB LEU A 84 3.848 -0.524 2.796 1.00 71.14 C ATOM 1309 CG LEU A 84 4.424 -1.223 1.564 1.00 42.14 C ATOM 1310 CD1 LEU A 84 3.312 -1.858 0.741 1.00 1.21 C ATOM 1311 CD2 LEU A 84 5.221 -0.241 0.717 1.00 22.20 C ATOM 0 H LEU A 84 3.507 -0.013 5.183 1.00 13.22 H new ATOM 0 HA LEU A 84 1.940 -1.389 3.280 1.00 55.42 H new ATOM 0 HB2 LEU A 84 3.278 0.343 2.464 1.00 71.14 H new ATOM 0 HB3 LEU A 84 4.676 -0.149 3.397 1.00 71.14 H new ATOM 0 HG LEU A 84 5.096 -2.012 1.900 1.00 42.14 H new ATOM 0 HD11 LEU A 84 3.741 -2.351 -0.132 1.00 1.21 H new ATOM 0 HD12 LEU A 84 2.783 -2.592 1.349 1.00 1.21 H new ATOM 0 HD13 LEU A 84 2.614 -1.086 0.415 1.00 1.21 H new ATOM 0 HD21 LEU A 84 5.623 -0.756 -0.155 1.00 22.20 H new ATOM 0 HD22 LEU A 84 4.570 0.570 0.391 1.00 22.20 H new ATOM 0 HD23 LEU A 84 6.041 0.167 1.308 1.00 22.20 H new ATOM 1323 N GLN A 85 4.711 -2.973 4.176 1.00 50.41 N ATOM 1324 CA GLN A 85 5.324 -4.292 4.268 1.00 3.51 C ATOM 1325 C GLN A 85 4.330 -5.318 4.803 1.00 23.01 C ATOM 1326 O GLN A 85 4.222 -6.425 4.276 1.00 11.53 O ATOM 1327 CB GLN A 85 6.560 -4.244 5.168 1.00 4.13 C ATOM 1328 CG GLN A 85 6.590 -3.038 6.094 1.00 22.12 C ATOM 1329 CD GLN A 85 7.268 -3.335 7.416 1.00 52.10 C ATOM 1330 OE1 GLN A 85 6.841 -2.854 8.467 1.00 32.44 O ATOM 1331 NE2 GLN A 85 8.330 -4.132 7.373 1.00 13.42 N ATOM 0 H GLN A 85 5.313 -2.206 4.475 1.00 50.41 H new ATOM 0 HA GLN A 85 5.626 -4.594 3.265 1.00 3.51 H new ATOM 0 HB2 GLN A 85 6.599 -5.153 5.768 1.00 4.13 H new ATOM 0 HB3 GLN A 85 7.454 -4.235 4.544 1.00 4.13 H new ATOM 0 HG2 GLN A 85 7.110 -2.218 5.599 1.00 22.12 H new ATOM 0 HG3 GLN A 85 5.570 -2.702 6.280 1.00 22.12 H new ATOM 0 HE21 GLN A 85 8.649 -4.508 6.480 1.00 13.42 H new ATOM 0 HE22 GLN A 85 8.826 -4.368 8.233 1.00 13.42 H new ATOM 1340 N ASN A 86 3.610 -4.943 5.854 1.00 42.52 N ATOM 1341 CA ASN A 86 2.625 -5.831 6.462 1.00 44.42 C ATOM 1342 C ASN A 86 1.461 -6.088 5.509 1.00 4.44 C ATOM 1343 O ASN A 86 1.094 -7.234 5.255 1.00 51.11 O ATOM 1344 CB ASN A 86 2.105 -5.231 7.769 1.00 14.40 C ATOM 1345 CG ASN A 86 1.533 -6.282 8.701 1.00 35.43 C ATOM 1346 OD1 ASN A 86 2.153 -7.319 8.939 1.00 62.32 O ATOM 1347 ND2 ASN A 86 0.346 -6.019 9.233 1.00 52.33 N ATOM 0 H ASN A 86 3.689 -4.031 6.303 1.00 42.52 H new ATOM 0 HA ASN A 86 3.113 -6.782 6.675 1.00 44.42 H new ATOM 0 HB2 ASN A 86 2.917 -4.706 8.273 1.00 14.40 H new ATOM 0 HB3 ASN A 86 1.337 -4.491 7.545 1.00 14.40 H new ATOM 0 HD21 ASN A 86 -0.088 -6.689 9.867 1.00 52.33 H new ATOM 0 HD22 ASN A 86 -0.132 -5.147 9.008 1.00 52.33 H new ATOM 1354 N VAL A 87 0.885 -5.011 4.984 1.00 31.22 N ATOM 1355 CA VAL A 87 -0.235 -5.117 4.057 1.00 71.35 C ATOM 1356 C VAL A 87 0.103 -6.038 2.889 1.00 1.34 C ATOM 1357 O VAL A 87 -0.645 -6.963 2.577 1.00 51.42 O ATOM 1358 CB VAL A 87 -0.645 -3.739 3.508 1.00 22.35 C ATOM 1359 CG1 VAL A 87 -1.675 -3.889 2.400 1.00 2.42 C ATOM 1360 CG2 VAL A 87 -1.177 -2.856 4.627 1.00 71.13 C ATOM 0 H VAL A 87 1.176 -4.054 5.185 1.00 31.22 H new ATOM 0 HA VAL A 87 -1.070 -5.537 4.618 1.00 71.35 H new ATOM 0 HB VAL A 87 0.238 -3.259 3.086 1.00 22.35 H new ATOM 0 HG11 VAL A 87 -1.952 -2.904 2.025 1.00 2.42 H new ATOM 0 HG12 VAL A 87 -1.252 -4.481 1.588 1.00 2.42 H new ATOM 0 HG13 VAL A 87 -2.560 -4.390 2.792 1.00 2.42 H new ATOM 0 HG21 VAL A 87 -1.462 -1.886 4.220 1.00 71.13 H new ATOM 0 HG22 VAL A 87 -2.048 -3.329 5.081 1.00 71.13 H new ATOM 0 HG23 VAL A 87 -0.403 -2.720 5.382 1.00 71.13 H new ATOM 1370 N ARG A 88 1.238 -5.776 2.247 1.00 43.12 N ATOM 1371 CA ARG A 88 1.675 -6.580 1.113 1.00 62.30 C ATOM 1372 C ARG A 88 1.311 -8.048 1.312 1.00 14.35 C ATOM 1373 O ARG A 88 0.597 -8.639 0.502 1.00 44.32 O ATOM 1374 CB ARG A 88 3.186 -6.441 0.914 1.00 74.22 C ATOM 1375 CG ARG A 88 3.623 -5.039 0.521 1.00 50.22 C ATOM 1376 CD ARG A 88 4.950 -5.058 -0.221 1.00 0.15 C ATOM 1377 NE ARG A 88 4.803 -4.656 -1.618 1.00 54.42 N ATOM 1378 CZ ARG A 88 5.825 -4.321 -2.398 1.00 1.43 C ATOM 1379 NH1 ARG A 88 7.061 -4.338 -1.920 1.00 24.43 N ATOM 1380 NH2 ARG A 88 5.609 -3.967 -3.657 1.00 24.23 N ATOM 0 H ARG A 88 1.870 -5.014 2.493 1.00 43.12 H new ATOM 0 HA ARG A 88 1.162 -6.215 0.223 1.00 62.30 H new ATOM 0 HB2 ARG A 88 3.693 -6.725 1.836 1.00 74.22 H new ATOM 0 HB3 ARG A 88 3.508 -7.142 0.144 1.00 74.22 H new ATOM 0 HG2 ARG A 88 2.859 -4.581 -0.108 1.00 50.22 H new ATOM 0 HG3 ARG A 88 3.713 -4.421 1.414 1.00 50.22 H new ATOM 0 HD2 ARG A 88 5.653 -4.390 0.276 1.00 0.15 H new ATOM 0 HD3 ARG A 88 5.376 -6.060 -0.175 1.00 0.15 H new ATOM 0 HE ARG A 88 3.864 -4.631 -2.016 1.00 54.42 H new ATOM 0 HH11 ARG A 88 7.229 -4.609 -0.951 1.00 24.43 H new ATOM 0 HH12 ARG A 88 7.844 -4.080 -2.521 1.00 24.43 H new ATOM 0 HH21 ARG A 88 4.658 -3.952 -4.027 1.00 24.23 H new ATOM 0 HH22 ARG A 88 6.393 -3.710 -4.256 1.00 24.23 H new ATOM 1394 N THR A 89 1.807 -8.633 2.399 1.00 2.42 N ATOM 1395 CA THR A 89 1.535 -10.032 2.706 1.00 23.21 C ATOM 1396 C THR A 89 0.054 -10.255 2.987 1.00 15.15 C ATOM 1397 O THR A 89 -0.573 -11.137 2.400 1.00 14.03 O ATOM 1398 CB THR A 89 2.355 -10.510 3.919 1.00 15.03 C ATOM 1399 OG1 THR A 89 3.528 -11.202 3.477 1.00 72.44 O ATOM 1400 CG2 THR A 89 1.524 -11.425 4.806 1.00 32.24 C ATOM 0 H THR A 89 2.399 -8.159 3.081 1.00 2.42 H new ATOM 0 HA THR A 89 1.826 -10.611 1.830 1.00 23.21 H new ATOM 0 HB THR A 89 2.648 -9.635 4.499 1.00 15.03 H new ATOM 0 HG1 THR A 89 4.044 -11.501 4.255 1.00 72.44 H new ATOM 0 HG21 THR A 89 2.124 -11.750 5.656 1.00 32.24 H new ATOM 0 HG22 THR A 89 0.647 -10.886 5.165 1.00 32.24 H new ATOM 0 HG23 THR A 89 1.205 -12.296 4.233 1.00 32.24 H new ATOM 1408 N ARG A 90 -0.500 -9.450 3.887 1.00 71.22 N ATOM 1409 CA ARG A 90 -1.909 -9.561 4.246 1.00 3.33 C ATOM 1410 C ARG A 90 -2.752 -9.936 3.032 1.00 61.32 C ATOM 1411 O ARG A 90 -3.781 -10.600 3.157 1.00 11.33 O ATOM 1412 CB ARG A 90 -2.410 -8.244 4.841 1.00 13.30 C ATOM 1413 CG ARG A 90 -1.941 -8.001 6.266 1.00 45.14 C ATOM 1414 CD ARG A 90 -2.165 -9.223 7.141 1.00 41.11 C ATOM 1415 NE ARG A 90 -3.424 -9.895 6.835 1.00 42.22 N ATOM 1416 CZ ARG A 90 -4.605 -9.479 7.276 1.00 63.05 C ATOM 1417 NH1 ARG A 90 -4.688 -8.399 8.041 1.00 72.13 N ATOM 1418 NH2 ARG A 90 -5.708 -10.145 6.953 1.00 3.52 N ATOM 0 H ARG A 90 0.005 -8.714 4.381 1.00 71.22 H new ATOM 0 HA ARG A 90 -2.007 -10.350 4.992 1.00 3.33 H new ATOM 0 HB2 ARG A 90 -2.074 -7.420 4.212 1.00 13.30 H new ATOM 0 HB3 ARG A 90 -3.500 -8.237 4.820 1.00 13.30 H new ATOM 0 HG2 ARG A 90 -0.882 -7.743 6.263 1.00 45.14 H new ATOM 0 HG3 ARG A 90 -2.475 -7.149 6.686 1.00 45.14 H new ATOM 0 HD2 ARG A 90 -1.339 -9.922 7.005 1.00 41.11 H new ATOM 0 HD3 ARG A 90 -2.160 -8.924 8.189 1.00 41.11 H new ATOM 0 HE ARG A 90 -3.395 -10.730 6.250 1.00 42.22 H new ATOM 0 HH11 ARG A 90 -3.843 -7.886 8.292 1.00 72.13 H new ATOM 0 HH12 ARG A 90 -5.597 -8.082 8.378 1.00 72.13 H new ATOM 0 HH21 ARG A 90 -5.648 -10.977 6.366 1.00 3.52 H new ATOM 0 HH22 ARG A 90 -6.615 -9.825 7.292 1.00 3.52 H new ATOM 1432 N LEU A 91 -2.308 -9.508 1.855 1.00 63.31 N ATOM 1433 CA LEU A 91 -3.022 -9.798 0.616 1.00 65.21 C ATOM 1434 C LEU A 91 -2.549 -11.117 0.011 1.00 40.34 C ATOM 1435 O LEU A 91 -3.358 -11.945 -0.406 1.00 1.41 O ATOM 1436 CB LEU A 91 -2.822 -8.663 -0.389 1.00 24.00 C ATOM 1437 CG LEU A 91 -3.274 -8.947 -1.823 1.00 20.30 C ATOM 1438 CD1 LEU A 91 -4.787 -8.844 -1.936 1.00 2.10 C ATOM 1439 CD2 LEU A 91 -2.597 -7.992 -2.794 1.00 50.24 C ATOM 0 H LEU A 91 -1.457 -8.959 1.733 1.00 63.31 H new ATOM 0 HA LEU A 91 -4.083 -9.886 0.849 1.00 65.21 H new ATOM 0 HB2 LEU A 91 -3.359 -7.786 -0.027 1.00 24.00 H new ATOM 0 HB3 LEU A 91 -1.763 -8.404 -0.408 1.00 24.00 H new ATOM 0 HG LEU A 91 -2.980 -9.964 -2.082 1.00 20.30 H new ATOM 0 HD11 LEU A 91 -5.090 -9.049 -2.963 1.00 2.10 H new ATOM 0 HD12 LEU A 91 -5.252 -9.570 -1.269 1.00 2.10 H new ATOM 0 HD13 LEU A 91 -5.105 -7.839 -1.658 1.00 2.10 H new ATOM 0 HD21 LEU A 91 -2.930 -8.208 -3.809 1.00 50.24 H new ATOM 0 HD22 LEU A 91 -2.859 -6.966 -2.537 1.00 50.24 H new ATOM 0 HD23 LEU A 91 -1.516 -8.117 -2.733 1.00 50.24 H new ATOM 1451 N GLU A 92 -1.233 -11.305 -0.029 1.00 43.14 N ATOM 1452 CA GLU A 92 -0.654 -12.524 -0.581 1.00 11.43 C ATOM 1453 C GLU A 92 -1.167 -13.754 0.162 1.00 33.41 C ATOM 1454 O GLU A 92 -1.511 -14.765 -0.453 1.00 13.03 O ATOM 1455 CB GLU A 92 0.874 -12.469 -0.505 1.00 1.50 C ATOM 1456 CG GLU A 92 1.438 -13.007 0.799 1.00 74.23 C ATOM 1457 CD GLU A 92 1.299 -14.513 0.917 1.00 42.42 C ATOM 1458 OE1 GLU A 92 1.468 -15.037 2.038 1.00 4.22 O ATOM 1459 OE2 GLU A 92 1.019 -15.165 -0.110 1.00 55.02 O ATOM 0 H GLU A 92 -0.549 -10.630 0.314 1.00 43.14 H new ATOM 0 HA GLU A 92 -0.956 -12.599 -1.626 1.00 11.43 H new ATOM 0 HB2 GLU A 92 1.291 -13.040 -1.335 1.00 1.50 H new ATOM 0 HB3 GLU A 92 1.199 -11.436 -0.633 1.00 1.50 H new ATOM 0 HG2 GLU A 92 2.491 -12.736 0.874 1.00 74.23 H new ATOM 0 HG3 GLU A 92 0.926 -12.532 1.636 1.00 74.23 H new ATOM 1467 N ILE A 93 -1.213 -13.663 1.486 1.00 1.41 N ATOM 1468 CA ILE A 93 -1.684 -14.767 2.314 1.00 70.13 C ATOM 1469 C ILE A 93 -3.043 -15.269 1.839 1.00 51.41 C ATOM 1470 O ILE A 93 -3.331 -16.465 1.898 1.00 74.22 O ATOM 1471 CB ILE A 93 -1.788 -14.357 3.794 1.00 52.13 C ATOM 1472 CG1 ILE A 93 -0.492 -14.695 4.533 1.00 22.44 C ATOM 1473 CG2 ILE A 93 -2.975 -15.048 4.452 1.00 32.23 C ATOM 1474 CD1 ILE A 93 -0.576 -14.485 6.028 1.00 20.34 C ATOM 0 H ILE A 93 -0.929 -12.835 2.010 1.00 1.41 H new ATOM 0 HA ILE A 93 -0.951 -15.568 2.219 1.00 70.13 H new ATOM 0 HB ILE A 93 -1.943 -13.279 3.847 1.00 52.13 H new ATOM 0 HG12 ILE A 93 -0.231 -15.734 4.335 1.00 22.44 H new ATOM 0 HG13 ILE A 93 0.315 -14.081 4.133 1.00 22.44 H new ATOM 0 HG21 ILE A 93 -3.036 -14.749 5.498 1.00 32.23 H new ATOM 0 HG22 ILE A 93 -3.893 -14.762 3.939 1.00 32.23 H new ATOM 0 HG23 ILE A 93 -2.847 -16.129 4.391 1.00 32.23 H new ATOM 0 HD11 ILE A 93 0.378 -14.744 6.486 1.00 20.34 H new ATOM 0 HD12 ILE A 93 -0.806 -13.440 6.236 1.00 20.34 H new ATOM 0 HD13 ILE A 93 -1.361 -15.119 6.441 1.00 20.34 H new ATOM 1486 N LEU A 94 -3.876 -14.348 1.366 1.00 4.24 N ATOM 1487 CA LEU A 94 -5.206 -14.695 0.878 1.00 71.41 C ATOM 1488 C LEU A 94 -5.129 -15.329 -0.508 1.00 34.33 C ATOM 1489 O LEU A 94 -5.630 -16.432 -0.725 1.00 32.24 O ATOM 1490 CB LEU A 94 -6.096 -13.454 0.834 1.00 1.44 C ATOM 1491 CG LEU A 94 -6.988 -13.223 2.054 1.00 11.35 C ATOM 1492 CD1 LEU A 94 -6.667 -11.886 2.706 1.00 70.01 C ATOM 1493 CD2 LEU A 94 -8.456 -13.287 1.661 1.00 20.44 C ATOM 0 H LEU A 94 -3.653 -13.354 1.310 1.00 4.24 H new ATOM 0 HA LEU A 94 -5.640 -15.420 1.566 1.00 71.41 H new ATOM 0 HB2 LEU A 94 -5.459 -12.579 0.704 1.00 1.44 H new ATOM 0 HB3 LEU A 94 -6.732 -13.519 -0.049 1.00 1.44 H new ATOM 0 HG LEU A 94 -6.791 -14.014 2.778 1.00 11.35 H new ATOM 0 HD11 LEU A 94 -7.312 -11.740 3.572 1.00 70.01 H new ATOM 0 HD12 LEU A 94 -5.624 -11.877 3.024 1.00 70.01 H new ATOM 0 HD13 LEU A 94 -6.834 -11.082 1.989 1.00 70.01 H new ATOM 0 HD21 LEU A 94 -9.076 -13.120 2.542 1.00 20.44 H new ATOM 0 HD22 LEU A 94 -8.668 -12.518 0.918 1.00 20.44 H new ATOM 0 HD23 LEU A 94 -8.678 -14.268 1.241 1.00 20.44 H new