USER MOD reduce.3.24.130724 H: found=0, std=0, add=609, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 610 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 60 MET CE :methyl 152:sc=-0.00122 (180deg=-0.471) USER MOD Set 1.2: A 84 CYS SG : rot -38:sc= 0.0308 USER MOD Set 2.1: A 69 SER OG : rot 114:sc= 0.836 USER MOD Set 2.2: A 71 THR OG1 : rot 180:sc= 0.734 USER MOD Set 3.1: A 45 MET CE :methyl -148:sc= -0.465 (180deg=-0.116) USER MOD Set 3.2: A 81 MET CE :methyl -175:sc= -0.702 (180deg=-0.708) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.0646 K(o=-0.065,f=-2.8!) USER MOD Single : A 13 THR OG1 : rot 153:sc= 0.197 USER MOD Single : A 16 GLN : amide:sc= -0.172 K(o=-0.17,f=-2.1!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -0.342 K(o=-0.34,f=-3.6!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot 123:sc= -0.201 USER MOD Single : A 37 SER OG : rot 180:sc= 0.132 USER MOD Single : A 38 THR OG1 : rot -154:sc= -2.9! USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -115:sc= -0.41 (180deg=-1.44) USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -0.992 K(o=-0.99,f=-2.7!) USER MOD Single : A 51 ASN : amide:sc= -1.31! C(o=-1.3!,f=-8.1!) USER MOD Single : A 53 THR OG1 : rot -103:sc= -1.69! USER MOD Single : A 58 GLN : amide:sc= -1.08 K(o=-1.1,f=-0.39) USER MOD Single : A 80 MET CE :methyl 157:sc= -0.942 (180deg=-2.61!) USER MOD Single : A 85 MET CE :methyl -146:sc= -1.27 (180deg=-3.11!) USER MOD ----------------------------------------------------------------- ATOM 63 N TYR A 5 78.478 -4.052 8.621 1.00 1.29 N ATOM 64 CA TYR A 5 77.626 -3.709 7.447 1.00 1.15 C ATOM 65 C TYR A 5 78.097 -2.391 6.824 1.00 1.04 C ATOM 66 O TYR A 5 78.213 -2.270 5.621 1.00 1.02 O ATOM 67 CB TYR A 5 76.211 -3.565 8.009 1.00 1.16 C ATOM 68 CG TYR A 5 75.792 -4.866 8.651 1.00 1.39 C ATOM 69 CD1 TYR A 5 75.322 -5.920 7.856 1.00 1.97 C ATOM 70 CD2 TYR A 5 75.876 -5.020 10.039 1.00 1.89 C ATOM 71 CE1 TYR A 5 74.935 -7.127 8.453 1.00 2.21 C ATOM 72 CE2 TYR A 5 75.490 -6.226 10.635 1.00 2.12 C ATOM 73 CZ TYR A 5 75.019 -7.280 9.841 1.00 1.97 C ATOM 74 OH TYR A 5 74.638 -8.469 10.429 1.00 2.28 O ATOM 0 HA TYR A 5 77.674 -4.466 6.665 1.00 1.15 H new ATOM 0 HB2 TYR A 5 76.179 -2.758 8.741 1.00 1.16 H new ATOM 0 HB3 TYR A 5 75.516 -3.300 7.212 1.00 1.16 H new ATOM 0 HD1 TYR A 5 75.258 -5.802 6.784 1.00 1.97 H new ATOM 0 HD2 TYR A 5 76.239 -4.208 10.651 1.00 1.89 H new ATOM 0 HE1 TYR A 5 74.572 -7.940 7.841 1.00 2.21 H new ATOM 0 HE2 TYR A 5 75.555 -6.344 11.707 1.00 2.12 H new ATOM 0 HH TYR A 5 74.760 -8.408 11.399 1.00 2.28 H new ATOM 84 N LYS A 6 78.374 -1.405 7.635 1.00 1.08 N ATOM 85 CA LYS A 6 78.845 -0.102 7.084 1.00 1.15 C ATOM 86 C LYS A 6 79.896 -0.347 6.000 1.00 1.34 C ATOM 87 O LYS A 6 79.860 0.244 4.939 1.00 1.48 O ATOM 88 CB LYS A 6 79.461 0.634 8.274 1.00 1.28 C ATOM 89 CG LYS A 6 78.346 1.152 9.185 1.00 1.93 C ATOM 90 CD LYS A 6 78.877 2.307 10.039 1.00 2.17 C ATOM 91 CE LYS A 6 77.999 3.543 9.829 1.00 3.13 C ATOM 92 NZ LYS A 6 78.359 4.464 10.943 1.00 3.45 N ATOM 0 H LYS A 6 78.295 -1.445 8.651 1.00 1.08 H new ATOM 0 HA LYS A 6 78.040 0.473 6.627 1.00 1.15 H new ATOM 0 HB2 LYS A 6 80.118 -0.036 8.829 1.00 1.28 H new ATOM 0 HB3 LYS A 6 80.075 1.464 7.924 1.00 1.28 H new ATOM 0 HG2 LYS A 6 77.500 1.488 8.586 1.00 1.93 H new ATOM 0 HG3 LYS A 6 77.984 0.349 9.826 1.00 1.93 H new ATOM 0 HD2 LYS A 6 78.879 2.024 11.092 1.00 2.17 H new ATOM 0 HD3 LYS A 6 79.909 2.530 9.767 1.00 2.17 H new ATOM 0 HE2 LYS A 6 78.190 4.003 8.859 1.00 3.13 H new ATOM 0 HE3 LYS A 6 76.940 3.285 9.857 1.00 3.13 H new ATOM 0 HZ1 LYS A 6 77.798 5.336 10.868 1.00 3.45 H new ATOM 0 HZ2 LYS A 6 78.160 4.002 11.853 1.00 3.45 H new ATOM 0 HZ3 LYS A 6 79.371 4.698 10.887 1.00 3.45 H new ATOM 106 N ALA A 7 80.827 -1.225 6.257 1.00 1.45 N ATOM 107 CA ALA A 7 81.876 -1.520 5.241 1.00 1.74 C ATOM 108 C ALA A 7 81.265 -2.306 4.080 1.00 1.74 C ATOM 109 O ALA A 7 81.654 -2.154 2.939 1.00 1.92 O ATOM 110 CB ALA A 7 82.915 -2.366 5.977 1.00 1.95 C ATOM 0 H ALA A 7 80.906 -1.751 7.127 1.00 1.45 H new ATOM 0 HA ALA A 7 82.317 -0.616 4.821 1.00 1.74 H new ATOM 0 HB1 ALA A 7 83.724 -2.625 5.293 1.00 1.95 H new ATOM 0 HB2 ALA A 7 83.317 -1.799 6.817 1.00 1.95 H new ATOM 0 HB3 ALA A 7 82.446 -3.278 6.346 1.00 1.95 H new ATOM 116 N ALA A 8 80.302 -3.141 4.363 1.00 1.60 N ATOM 117 CA ALA A 8 79.658 -3.932 3.277 1.00 1.68 C ATOM 118 C ALA A 8 79.123 -2.990 2.198 1.00 1.49 C ATOM 119 O ALA A 8 79.221 -3.260 1.017 1.00 1.62 O ATOM 120 CB ALA A 8 78.507 -4.676 3.954 1.00 1.71 C ATOM 0 H ALA A 8 79.934 -3.309 5.299 1.00 1.60 H new ATOM 0 HA ALA A 8 80.354 -4.617 2.793 1.00 1.68 H new ATOM 0 HB1 ALA A 8 77.982 -5.283 3.216 1.00 1.71 H new ATOM 0 HB2 ALA A 8 78.902 -5.321 4.739 1.00 1.71 H new ATOM 0 HB3 ALA A 8 77.815 -3.956 4.390 1.00 1.71 H new ATOM 126 N VAL A 9 78.560 -1.883 2.598 1.00 1.25 N ATOM 127 CA VAL A 9 78.019 -0.918 1.602 1.00 1.20 C ATOM 128 C VAL A 9 79.154 -0.363 0.736 1.00 1.40 C ATOM 129 O VAL A 9 78.966 -0.043 -0.421 1.00 1.41 O ATOM 130 CB VAL A 9 77.389 0.198 2.436 1.00 1.13 C ATOM 131 CG1 VAL A 9 76.937 1.333 1.515 1.00 1.83 C ATOM 132 CG2 VAL A 9 76.181 -0.355 3.195 1.00 1.52 C ATOM 0 H VAL A 9 78.452 -1.605 3.574 1.00 1.25 H new ATOM 0 HA VAL A 9 77.299 -1.380 0.927 1.00 1.20 H new ATOM 0 HB VAL A 9 78.123 0.579 3.146 1.00 1.13 H new ATOM 0 HG11 VAL A 9 76.488 2.128 2.111 1.00 1.83 H new ATOM 0 HG12 VAL A 9 77.797 1.727 0.974 1.00 1.83 H new ATOM 0 HG13 VAL A 9 76.203 0.954 0.804 1.00 1.83 H new ATOM 0 HG21 VAL A 9 75.731 0.439 3.790 1.00 1.52 H new ATOM 0 HG22 VAL A 9 75.448 -0.736 2.484 1.00 1.52 H new ATOM 0 HG23 VAL A 9 76.503 -1.163 3.852 1.00 1.52 H new ATOM 142 N GLU A 10 80.330 -0.246 1.290 1.00 1.64 N ATOM 143 CA GLU A 10 81.479 0.290 0.503 1.00 1.94 C ATOM 144 C GLU A 10 81.983 -0.767 -0.484 1.00 1.97 C ATOM 145 O GLU A 10 82.342 -0.461 -1.605 1.00 2.19 O ATOM 146 CB GLU A 10 82.556 0.609 1.540 1.00 2.23 C ATOM 147 CG GLU A 10 82.168 1.875 2.307 1.00 2.75 C ATOM 148 CD GLU A 10 82.787 3.095 1.623 1.00 3.11 C ATOM 149 OE1 GLU A 10 82.313 3.459 0.561 1.00 3.35 O ATOM 150 OE2 GLU A 10 83.728 3.645 2.174 1.00 3.61 O ATOM 0 H GLU A 10 80.546 -0.498 2.254 1.00 1.64 H new ATOM 0 HA GLU A 10 81.204 1.167 -0.083 1.00 1.94 H new ATOM 0 HB2 GLU A 10 82.670 -0.227 2.231 1.00 2.23 H new ATOM 0 HB3 GLU A 10 83.519 0.750 1.048 1.00 2.23 H new ATOM 0 HG2 GLU A 10 81.083 1.975 2.340 1.00 2.75 H new ATOM 0 HG3 GLU A 10 82.514 1.809 3.339 1.00 2.75 H new ATOM 157 N GLN A 11 82.012 -2.006 -0.078 1.00 1.87 N ATOM 158 CA GLN A 11 82.493 -3.081 -0.994 1.00 2.00 C ATOM 159 C GLN A 11 81.764 -2.994 -2.339 1.00 1.46 C ATOM 160 O GLN A 11 82.226 -3.505 -3.340 1.00 1.69 O ATOM 161 CB GLN A 11 82.151 -4.390 -0.281 1.00 2.54 C ATOM 162 CG GLN A 11 83.443 -5.108 0.118 1.00 3.27 C ATOM 163 CD GLN A 11 83.972 -4.517 1.428 1.00 3.83 C ATOM 164 OE1 GLN A 11 84.071 -3.315 1.570 1.00 4.41 O ATOM 165 NE2 GLN A 11 84.320 -5.319 2.397 1.00 3.95 N ATOM 0 H GLN A 11 81.724 -2.322 0.848 1.00 1.87 H new ATOM 0 HA GLN A 11 83.559 -2.999 -1.205 1.00 2.00 H new ATOM 0 HB2 GLN A 11 81.547 -4.187 0.604 1.00 2.54 H new ATOM 0 HB3 GLN A 11 81.555 -5.027 -0.934 1.00 2.54 H new ATOM 0 HG2 GLN A 11 83.257 -6.175 0.237 1.00 3.27 H new ATOM 0 HG3 GLN A 11 84.189 -5.001 -0.669 1.00 3.27 H new ATOM 0 HE21 GLN A 11 84.237 -6.329 2.278 1.00 3.95 H new ATOM 0 HE22 GLN A 11 84.675 -4.936 3.273 1.00 3.95 H new ATOM 174 N LEU A 12 80.630 -2.349 -2.368 1.00 1.14 N ATOM 175 CA LEU A 12 79.871 -2.227 -3.647 1.00 1.23 C ATOM 176 C LEU A 12 80.675 -1.411 -4.662 1.00 1.75 C ATOM 177 O LEU A 12 81.112 -0.313 -4.383 1.00 2.52 O ATOM 178 CB LEU A 12 78.581 -1.497 -3.273 1.00 1.10 C ATOM 179 CG LEU A 12 77.846 -2.280 -2.183 1.00 1.16 C ATOM 180 CD1 LEU A 12 76.564 -1.542 -1.798 1.00 1.74 C ATOM 181 CD2 LEU A 12 77.493 -3.673 -2.710 1.00 1.62 C ATOM 0 H LEU A 12 80.195 -1.901 -1.561 1.00 1.14 H new ATOM 0 HA LEU A 12 79.673 -3.196 -4.105 1.00 1.23 H new ATOM 0 HB2 LEU A 12 78.809 -0.491 -2.921 1.00 1.10 H new ATOM 0 HB3 LEU A 12 77.944 -1.391 -4.151 1.00 1.10 H new ATOM 0 HG LEU A 12 78.487 -2.372 -1.307 1.00 1.16 H new ATOM 0 HD11 LEU A 12 76.042 -2.101 -1.022 1.00 1.74 H new ATOM 0 HD12 LEU A 12 76.814 -0.549 -1.424 1.00 1.74 H new ATOM 0 HD13 LEU A 12 75.921 -1.449 -2.673 1.00 1.74 H new ATOM 0 HD21 LEU A 12 76.969 -4.233 -1.935 1.00 1.62 H new ATOM 0 HD22 LEU A 12 76.852 -3.579 -3.586 1.00 1.62 H new ATOM 0 HD23 LEU A 12 78.407 -4.201 -2.984 1.00 1.62 H new ATOM 193 N THR A 13 80.874 -1.938 -5.839 1.00 1.74 N ATOM 194 CA THR A 13 81.651 -1.191 -6.869 1.00 2.37 C ATOM 195 C THR A 13 80.983 0.154 -7.168 1.00 2.28 C ATOM 196 O THR A 13 79.782 0.302 -7.054 1.00 1.84 O ATOM 197 CB THR A 13 81.632 -2.087 -8.108 1.00 2.87 C ATOM 198 OG1 THR A 13 80.453 -2.881 -8.097 1.00 2.80 O ATOM 199 CG2 THR A 13 82.863 -2.994 -8.101 1.00 3.47 C ATOM 0 H THR A 13 80.532 -2.853 -6.132 1.00 1.74 H new ATOM 0 HA THR A 13 82.667 -0.973 -6.539 1.00 2.37 H new ATOM 0 HB THR A 13 81.645 -1.469 -9.006 1.00 2.87 H new ATOM 0 HG1 THR A 13 80.210 -3.119 -9.016 1.00 2.80 H new ATOM 0 HG21 THR A 13 82.849 -3.633 -8.984 1.00 3.47 H new ATOM 0 HG22 THR A 13 83.765 -2.383 -8.109 1.00 3.47 H new ATOM 0 HG23 THR A 13 82.853 -3.614 -7.205 1.00 3.47 H new ATOM 207 N GLU A 14 81.754 1.136 -7.550 1.00 2.79 N ATOM 208 CA GLU A 14 81.169 2.473 -7.857 1.00 2.85 C ATOM 209 C GLU A 14 79.926 2.320 -8.739 1.00 2.54 C ATOM 210 O GLU A 14 78.904 2.931 -8.498 1.00 2.21 O ATOM 211 CB GLU A 14 82.269 3.225 -8.607 1.00 3.57 C ATOM 212 CG GLU A 14 82.740 2.385 -9.795 1.00 3.91 C ATOM 213 CD GLU A 14 84.120 2.867 -10.248 1.00 4.24 C ATOM 214 OE1 GLU A 14 84.240 4.037 -10.573 1.00 4.48 O ATOM 215 OE2 GLU A 14 85.033 2.059 -10.262 1.00 4.66 O ATOM 0 H GLU A 14 82.766 1.070 -7.663 1.00 2.79 H new ATOM 0 HA GLU A 14 80.855 3.001 -6.957 1.00 2.85 H new ATOM 0 HB2 GLU A 14 81.895 4.188 -8.954 1.00 3.57 H new ATOM 0 HB3 GLU A 14 83.105 3.430 -7.939 1.00 3.57 H new ATOM 0 HG2 GLU A 14 82.785 1.333 -9.514 1.00 3.91 H new ATOM 0 HG3 GLU A 14 82.028 2.466 -10.616 1.00 3.91 H new ATOM 222 N GLU A 15 80.007 1.513 -9.761 1.00 2.73 N ATOM 223 CA GLU A 15 78.831 1.327 -10.657 1.00 2.59 C ATOM 224 C GLU A 15 77.612 0.883 -9.844 1.00 2.19 C ATOM 225 O GLU A 15 76.484 1.149 -10.205 1.00 2.08 O ATOM 226 CB GLU A 15 79.252 0.232 -11.637 1.00 3.01 C ATOM 227 CG GLU A 15 79.295 -1.114 -10.913 1.00 3.67 C ATOM 228 CD GLU A 15 80.123 -2.107 -11.730 1.00 4.32 C ATOM 229 OE1 GLU A 15 79.954 -2.137 -12.937 1.00 4.98 O ATOM 230 OE2 GLU A 15 80.913 -2.822 -11.134 1.00 4.51 O ATOM 0 H GLU A 15 80.836 0.975 -10.014 1.00 2.73 H new ATOM 0 HA GLU A 15 78.551 2.247 -11.170 1.00 2.59 H new ATOM 0 HB2 GLU A 15 78.551 0.186 -12.470 1.00 3.01 H new ATOM 0 HB3 GLU A 15 80.231 0.462 -12.057 1.00 3.01 H new ATOM 0 HG2 GLU A 15 79.730 -0.992 -9.921 1.00 3.67 H new ATOM 0 HG3 GLU A 15 78.284 -1.496 -10.773 1.00 3.67 H new ATOM 237 N GLN A 16 77.832 0.208 -8.749 1.00 2.04 N ATOM 238 CA GLN A 16 76.683 -0.250 -7.916 1.00 1.73 C ATOM 239 C GLN A 16 75.978 0.952 -7.284 1.00 1.35 C ATOM 240 O GLN A 16 74.859 1.280 -7.628 1.00 1.17 O ATOM 241 CB GLN A 16 77.304 -1.139 -6.838 1.00 1.74 C ATOM 242 CG GLN A 16 76.227 -2.050 -6.246 1.00 2.16 C ATOM 243 CD GLN A 16 76.308 -3.430 -6.900 1.00 2.30 C ATOM 244 OE1 GLN A 16 76.967 -3.600 -7.907 1.00 3.06 O ATOM 245 NE2 GLN A 16 75.662 -4.430 -6.365 1.00 2.19 N ATOM 0 H GLN A 16 78.755 -0.046 -8.396 1.00 2.04 H new ATOM 0 HA GLN A 16 75.935 -0.785 -8.501 1.00 1.73 H new ATOM 0 HB2 GLN A 16 78.108 -1.738 -7.265 1.00 1.74 H new ATOM 0 HB3 GLN A 16 77.746 -0.524 -6.054 1.00 1.74 H new ATOM 0 HG2 GLN A 16 76.363 -2.138 -5.168 1.00 2.16 H new ATOM 0 HG3 GLN A 16 75.240 -1.617 -6.408 1.00 2.16 H new ATOM 0 HE21 GLN A 16 75.109 -4.286 -5.520 1.00 2.19 H new ATOM 0 HE22 GLN A 16 75.710 -5.355 -6.792 1.00 2.19 H new ATOM 254 N LYS A 17 76.623 1.616 -6.363 1.00 1.41 N ATOM 255 CA LYS A 17 75.988 2.798 -5.716 1.00 1.21 C ATOM 256 C LYS A 17 75.482 3.768 -6.785 1.00 1.08 C ATOM 257 O LYS A 17 74.423 4.351 -6.660 1.00 0.97 O ATOM 258 CB LYS A 17 77.098 3.445 -4.888 1.00 1.52 C ATOM 259 CG LYS A 17 77.515 2.496 -3.764 1.00 2.28 C ATOM 260 CD LYS A 17 79.034 2.321 -3.780 1.00 2.64 C ATOM 261 CE LYS A 17 79.579 2.455 -2.356 1.00 2.74 C ATOM 262 NZ LYS A 17 80.475 3.644 -2.397 1.00 2.91 N ATOM 0 H LYS A 17 77.561 1.391 -6.032 1.00 1.41 H new ATOM 0 HA LYS A 17 75.132 2.523 -5.100 1.00 1.21 H new ATOM 0 HB2 LYS A 17 77.954 3.672 -5.523 1.00 1.52 H new ATOM 0 HB3 LYS A 17 76.751 4.390 -4.470 1.00 1.52 H new ATOM 0 HG2 LYS A 17 77.194 2.893 -2.801 1.00 2.28 H new ATOM 0 HG3 LYS A 17 77.026 1.530 -3.889 1.00 2.28 H new ATOM 0 HD2 LYS A 17 79.294 1.345 -4.190 1.00 2.64 H new ATOM 0 HD3 LYS A 17 79.490 3.070 -4.427 1.00 2.64 H new ATOM 0 HE2 LYS A 17 78.772 2.593 -1.636 1.00 2.74 H new ATOM 0 HE3 LYS A 17 80.124 1.560 -2.056 1.00 2.74 H new ATOM 0 HZ1 LYS A 17 80.887 3.801 -1.455 1.00 2.91 H new ATOM 0 HZ2 LYS A 17 81.237 3.481 -3.086 1.00 2.91 H new ATOM 0 HZ3 LYS A 17 79.927 4.482 -2.679 1.00 2.91 H new ATOM 276 N ASN A 18 76.231 3.942 -7.841 1.00 1.19 N ATOM 277 CA ASN A 18 75.792 4.869 -8.921 1.00 1.13 C ATOM 278 C ASN A 18 74.466 4.386 -9.511 1.00 0.92 C ATOM 279 O ASN A 18 73.543 5.154 -9.699 1.00 0.77 O ATOM 280 CB ASN A 18 76.902 4.809 -9.970 1.00 1.38 C ATOM 281 CG ASN A 18 77.727 6.096 -9.914 1.00 1.81 C ATOM 282 OD1 ASN A 18 77.361 7.036 -9.236 1.00 1.98 O ATOM 283 ND2 ASN A 18 78.831 6.179 -10.603 1.00 2.51 N ATOM 0 H ASN A 18 77.127 3.482 -8.001 1.00 1.19 H new ATOM 0 HA ASN A 18 75.632 5.885 -8.560 1.00 1.13 H new ATOM 0 HB2 ASN A 18 77.542 3.946 -9.788 1.00 1.38 H new ATOM 0 HB3 ASN A 18 76.472 4.683 -10.964 1.00 1.38 H new ATOM 0 HD21 ASN A 18 79.388 7.033 -10.573 1.00 2.51 H new ATOM 0 HD22 ASN A 18 79.138 5.390 -11.172 1.00 2.51 H new ATOM 290 N GLU A 19 74.363 3.118 -9.799 1.00 1.02 N ATOM 291 CA GLU A 19 73.093 2.587 -10.370 1.00 0.98 C ATOM 292 C GLU A 19 71.924 2.929 -9.444 1.00 0.83 C ATOM 293 O GLU A 19 70.890 3.396 -9.877 1.00 0.82 O ATOM 294 CB GLU A 19 73.293 1.073 -10.446 1.00 1.25 C ATOM 295 CG GLU A 19 73.746 0.686 -11.856 1.00 1.54 C ATOM 296 CD GLU A 19 73.226 -0.712 -12.194 1.00 2.01 C ATOM 297 OE1 GLU A 19 73.776 -1.669 -11.676 1.00 2.48 O ATOM 298 OE2 GLU A 19 72.285 -0.801 -12.966 1.00 2.60 O ATOM 0 H GLU A 19 75.102 2.428 -9.664 1.00 1.02 H new ATOM 0 HA GLU A 19 72.865 3.014 -11.347 1.00 0.98 H new ATOM 0 HB2 GLU A 19 74.037 0.757 -9.714 1.00 1.25 H new ATOM 0 HB3 GLU A 19 72.364 0.560 -10.198 1.00 1.25 H new ATOM 0 HG2 GLU A 19 73.372 1.409 -12.581 1.00 1.54 H new ATOM 0 HG3 GLU A 19 74.834 0.706 -11.918 1.00 1.54 H new ATOM 305 N PHE A 20 72.086 2.704 -8.168 1.00 0.83 N ATOM 306 CA PHE A 20 70.989 3.022 -7.211 1.00 0.78 C ATOM 307 C PHE A 20 70.724 4.529 -7.204 1.00 0.69 C ATOM 308 O PHE A 20 69.603 4.972 -7.044 1.00 0.74 O ATOM 309 CB PHE A 20 71.511 2.564 -5.847 1.00 0.94 C ATOM 310 CG PHE A 20 71.675 1.063 -5.849 1.00 1.20 C ATOM 311 CD1 PHE A 20 70.687 0.251 -6.419 1.00 1.96 C ATOM 312 CD2 PHE A 20 72.817 0.483 -5.282 1.00 2.07 C ATOM 313 CE1 PHE A 20 70.838 -1.140 -6.421 1.00 2.88 C ATOM 314 CE2 PHE A 20 72.969 -0.909 -5.285 1.00 2.93 C ATOM 315 CZ PHE A 20 71.980 -1.721 -5.854 1.00 3.19 C ATOM 0 H PHE A 20 72.930 2.314 -7.748 1.00 0.83 H new ATOM 0 HA PHE A 20 70.051 2.532 -7.474 1.00 0.78 H new ATOM 0 HB2 PHE A 20 72.465 3.044 -5.631 1.00 0.94 H new ATOM 0 HB3 PHE A 20 70.818 2.864 -5.061 1.00 0.94 H new ATOM 0 HD1 PHE A 20 69.807 0.699 -6.858 1.00 1.96 H new ATOM 0 HD2 PHE A 20 73.580 1.109 -4.843 1.00 2.07 H new ATOM 0 HE1 PHE A 20 70.075 -1.766 -6.859 1.00 2.88 H new ATOM 0 HE2 PHE A 20 73.849 -1.357 -4.848 1.00 2.93 H new ATOM 0 HZ PHE A 20 72.097 -2.795 -5.856 1.00 3.19 H new ATOM 325 N LYS A 21 71.746 5.320 -7.381 1.00 0.73 N ATOM 326 CA LYS A 21 71.553 6.798 -7.387 1.00 0.83 C ATOM 327 C LYS A 21 70.419 7.173 -8.343 1.00 0.81 C ATOM 328 O LYS A 21 69.527 7.923 -8.001 1.00 0.97 O ATOM 329 CB LYS A 21 72.882 7.371 -7.881 1.00 1.00 C ATOM 330 CG LYS A 21 72.944 8.866 -7.564 1.00 1.37 C ATOM 331 CD LYS A 21 73.449 9.064 -6.134 1.00 1.81 C ATOM 332 CE LYS A 21 73.100 10.476 -5.659 1.00 2.52 C ATOM 333 NZ LYS A 21 73.972 10.707 -4.473 1.00 3.32 N ATOM 0 H LYS A 21 72.707 5.007 -7.522 1.00 0.73 H new ATOM 0 HA LYS A 21 71.285 7.185 -6.404 1.00 0.83 H new ATOM 0 HB2 LYS A 21 73.713 6.853 -7.403 1.00 1.00 H new ATOM 0 HB3 LYS A 21 72.982 7.212 -8.955 1.00 1.00 H new ATOM 0 HG2 LYS A 21 73.606 9.371 -8.268 1.00 1.37 H new ATOM 0 HG3 LYS A 21 71.957 9.314 -7.678 1.00 1.37 H new ATOM 0 HD2 LYS A 21 72.998 8.325 -5.472 1.00 1.81 H new ATOM 0 HD3 LYS A 21 74.528 8.912 -6.094 1.00 1.81 H new ATOM 0 HE2 LYS A 21 73.290 11.214 -6.439 1.00 2.52 H new ATOM 0 HE3 LYS A 21 72.045 10.555 -5.396 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 73.791 11.657 -4.089 1.00 3.32 H new ATOM 0 HZ2 LYS A 21 73.764 9.994 -3.745 1.00 3.32 H new ATOM 0 HZ3 LYS A 21 74.970 10.632 -4.756 1.00 3.32 H new ATOM 347 N ALA A 22 70.445 6.653 -9.540 1.00 0.78 N ATOM 348 CA ALA A 22 69.367 6.978 -10.515 1.00 0.87 C ATOM 349 C ALA A 22 68.013 6.512 -9.974 1.00 0.81 C ATOM 350 O ALA A 22 67.043 7.242 -9.991 1.00 0.83 O ATOM 351 CB ALA A 22 69.731 6.206 -11.784 1.00 0.97 C ATOM 0 H ALA A 22 71.165 6.018 -9.884 1.00 0.78 H new ATOM 0 HA ALA A 22 69.286 8.049 -10.701 1.00 0.87 H new ATOM 0 HB1 ALA A 22 68.981 6.395 -12.552 1.00 0.97 H new ATOM 0 HB2 ALA A 22 70.707 6.533 -12.142 1.00 0.97 H new ATOM 0 HB3 ALA A 22 69.764 5.139 -11.564 1.00 0.97 H new ATOM 357 N ALA A 23 67.942 5.300 -9.493 1.00 0.80 N ATOM 358 CA ALA A 23 66.650 4.789 -8.952 1.00 0.81 C ATOM 359 C ALA A 23 66.228 5.606 -7.729 1.00 0.74 C ATOM 360 O ALA A 23 65.085 5.996 -7.598 1.00 0.77 O ATOM 361 CB ALA A 23 66.931 3.339 -8.554 1.00 0.89 C ATOM 0 H ALA A 23 68.721 4.643 -9.451 1.00 0.80 H new ATOM 0 HA ALA A 23 65.842 4.863 -9.679 1.00 0.81 H new ATOM 0 HB1 ALA A 23 66.025 2.892 -8.145 1.00 0.89 H new ATOM 0 HB2 ALA A 23 67.250 2.776 -9.431 1.00 0.89 H new ATOM 0 HB3 ALA A 23 67.719 3.314 -7.801 1.00 0.89 H new ATOM 367 N PHE A 24 67.136 5.869 -6.831 1.00 0.71 N ATOM 368 CA PHE A 24 66.774 6.664 -5.624 1.00 0.72 C ATOM 369 C PHE A 24 65.932 7.874 -6.034 1.00 0.71 C ATOM 370 O PHE A 24 64.951 8.205 -5.399 1.00 0.73 O ATOM 371 CB PHE A 24 68.110 7.108 -5.025 1.00 0.82 C ATOM 372 CG PHE A 24 67.873 8.182 -3.988 1.00 1.04 C ATOM 373 CD1 PHE A 24 66.650 8.244 -3.309 1.00 1.81 C ATOM 374 CD2 PHE A 24 68.879 9.115 -3.705 1.00 1.51 C ATOM 375 CE1 PHE A 24 66.431 9.240 -2.348 1.00 2.09 C ATOM 376 CE2 PHE A 24 68.660 10.109 -2.744 1.00 1.88 C ATOM 377 CZ PHE A 24 67.437 10.172 -2.066 1.00 1.85 C ATOM 0 H PHE A 24 68.110 5.569 -6.880 1.00 0.71 H new ATOM 0 HA PHE A 24 66.184 6.093 -4.908 1.00 0.72 H new ATOM 0 HB2 PHE A 24 68.617 6.256 -4.571 1.00 0.82 H new ATOM 0 HB3 PHE A 24 68.764 7.486 -5.811 1.00 0.82 H new ATOM 0 HD1 PHE A 24 65.875 7.524 -3.526 1.00 1.81 H new ATOM 0 HD2 PHE A 24 69.823 9.067 -4.228 1.00 1.51 H new ATOM 0 HE1 PHE A 24 65.487 9.289 -1.825 1.00 2.09 H new ATOM 0 HE2 PHE A 24 69.436 10.828 -2.525 1.00 1.88 H new ATOM 0 HZ PHE A 24 67.269 10.940 -1.325 1.00 1.85 H new ATOM 387 N ASP A 25 66.307 8.533 -7.097 1.00 0.81 N ATOM 388 CA ASP A 25 65.525 9.717 -7.555 1.00 0.97 C ATOM 389 C ASP A 25 64.183 9.267 -8.140 1.00 1.04 C ATOM 390 O ASP A 25 63.263 10.049 -8.283 1.00 1.23 O ATOM 391 CB ASP A 25 66.391 10.368 -8.633 1.00 1.18 C ATOM 392 CG ASP A 25 67.509 11.175 -7.970 1.00 1.57 C ATOM 393 OD1 ASP A 25 67.289 12.342 -7.696 1.00 1.98 O ATOM 394 OD2 ASP A 25 68.568 10.610 -7.748 1.00 2.18 O ATOM 0 H ASP A 25 67.120 8.303 -7.668 1.00 0.81 H new ATOM 0 HA ASP A 25 65.301 10.407 -6.742 1.00 0.97 H new ATOM 0 HB2 ASP A 25 66.816 9.604 -9.284 1.00 1.18 H new ATOM 0 HB3 ASP A 25 65.782 11.018 -9.261 1.00 1.18 H new ATOM 399 N ILE A 26 64.064 8.012 -8.478 1.00 0.99 N ATOM 400 CA ILE A 26 62.784 7.509 -9.053 1.00 1.18 C ATOM 401 C ILE A 26 61.727 7.368 -7.955 1.00 1.09 C ATOM 402 O ILE A 26 60.575 7.706 -8.142 1.00 1.23 O ATOM 403 CB ILE A 26 63.125 6.138 -9.638 1.00 1.38 C ATOM 404 CG1 ILE A 26 64.212 6.294 -10.704 1.00 1.55 C ATOM 405 CG2 ILE A 26 61.875 5.528 -10.269 1.00 1.60 C ATOM 406 CD1 ILE A 26 63.616 6.929 -11.960 1.00 1.61 C ATOM 0 H ILE A 26 64.799 7.312 -8.381 1.00 0.99 H new ATOM 0 HA ILE A 26 62.377 8.187 -9.803 1.00 1.18 H new ATOM 0 HB ILE A 26 63.486 5.484 -8.844 1.00 1.38 H new ATOM 0 HG12 ILE A 26 65.023 6.914 -10.322 1.00 1.55 H new ATOM 0 HG13 ILE A 26 64.640 5.321 -10.945 1.00 1.55 H new ATOM 0 HG21 ILE A 26 62.118 4.551 -10.686 1.00 1.60 H new ATOM 0 HG22 ILE A 26 61.101 5.416 -9.509 1.00 1.60 H new ATOM 0 HG23 ILE A 26 61.512 6.181 -11.063 1.00 1.60 H new ATOM 0 HD11 ILE A 26 64.393 7.038 -12.716 1.00 1.61 H new ATOM 0 HD12 ILE A 26 62.820 6.293 -12.347 1.00 1.61 H new ATOM 0 HD13 ILE A 26 63.209 7.910 -11.714 1.00 1.61 H new ATOM 418 N PHE A 27 62.107 6.867 -6.811 1.00 0.94 N ATOM 419 CA PHE A 27 61.119 6.700 -5.708 1.00 0.95 C ATOM 420 C PHE A 27 60.672 8.068 -5.187 1.00 0.79 C ATOM 421 O PHE A 27 59.547 8.242 -4.760 1.00 0.87 O ATOM 422 CB PHE A 27 61.864 5.928 -4.619 1.00 1.05 C ATOM 423 CG PHE A 27 62.658 4.802 -5.242 1.00 1.28 C ATOM 424 CD1 PHE A 27 62.021 3.871 -6.072 1.00 1.67 C ATOM 425 CD2 PHE A 27 64.031 4.688 -4.990 1.00 1.97 C ATOM 426 CE1 PHE A 27 62.756 2.828 -6.649 1.00 1.91 C ATOM 427 CE2 PHE A 27 64.766 3.645 -5.566 1.00 2.24 C ATOM 428 CZ PHE A 27 64.128 2.715 -6.395 1.00 1.91 C ATOM 0 H PHE A 27 63.057 6.567 -6.593 1.00 0.94 H new ATOM 0 HA PHE A 27 60.221 6.176 -6.035 1.00 0.95 H new ATOM 0 HB2 PHE A 27 62.530 6.598 -4.076 1.00 1.05 H new ATOM 0 HB3 PHE A 27 61.155 5.528 -3.894 1.00 1.05 H new ATOM 0 HD1 PHE A 27 60.962 3.958 -6.267 1.00 1.67 H new ATOM 0 HD2 PHE A 27 64.523 5.406 -4.350 1.00 1.97 H new ATOM 0 HE1 PHE A 27 62.264 2.111 -7.290 1.00 1.91 H new ATOM 0 HE2 PHE A 27 65.825 3.558 -5.371 1.00 2.24 H new ATOM 0 HZ PHE A 27 64.695 1.910 -6.839 1.00 1.91 H new ATOM 438 N VAL A 28 61.541 9.041 -5.214 1.00 0.76 N ATOM 439 CA VAL A 28 61.165 10.392 -4.718 1.00 0.78 C ATOM 440 C VAL A 28 60.513 11.210 -5.838 1.00 0.97 C ATOM 441 O VAL A 28 60.533 12.425 -5.822 1.00 1.39 O ATOM 442 CB VAL A 28 62.486 11.023 -4.290 1.00 0.77 C ATOM 443 CG1 VAL A 28 63.233 10.063 -3.363 1.00 1.33 C ATOM 444 CG2 VAL A 28 63.342 11.307 -5.526 1.00 1.34 C ATOM 0 H VAL A 28 62.497 8.957 -5.559 1.00 0.76 H new ATOM 0 HA VAL A 28 60.443 10.351 -3.902 1.00 0.78 H new ATOM 0 HB VAL A 28 62.288 11.957 -3.764 1.00 0.77 H new ATOM 0 HG11 VAL A 28 64.177 10.514 -3.057 1.00 1.33 H new ATOM 0 HG12 VAL A 28 62.625 9.861 -2.481 1.00 1.33 H new ATOM 0 HG13 VAL A 28 63.430 9.129 -3.889 1.00 1.33 H new ATOM 0 HG21 VAL A 28 64.286 11.758 -5.219 1.00 1.34 H new ATOM 0 HG22 VAL A 28 63.540 10.374 -6.054 1.00 1.34 H new ATOM 0 HG23 VAL A 28 62.811 11.992 -6.187 1.00 1.34 H new ATOM 454 N LEU A 29 59.940 10.554 -6.811 1.00 1.11 N ATOM 455 CA LEU A 29 59.291 11.295 -7.931 1.00 1.39 C ATOM 456 C LEU A 29 58.439 12.447 -7.389 1.00 1.56 C ATOM 457 O LEU A 29 57.305 12.260 -6.991 1.00 1.98 O ATOM 458 CB LEU A 29 58.408 10.260 -8.630 1.00 1.45 C ATOM 459 CG LEU A 29 59.088 9.793 -9.918 1.00 1.71 C ATOM 460 CD1 LEU A 29 58.412 8.512 -10.414 1.00 2.28 C ATOM 461 CD2 LEU A 29 58.959 10.882 -10.986 1.00 2.41 C ATOM 0 H LEU A 29 59.893 9.537 -6.879 1.00 1.11 H new ATOM 0 HA LEU A 29 60.022 11.736 -8.609 1.00 1.39 H new ATOM 0 HB2 LEU A 29 58.234 9.410 -7.970 1.00 1.45 H new ATOM 0 HB3 LEU A 29 57.433 10.692 -8.857 1.00 1.45 H new ATOM 0 HG LEU A 29 60.142 9.597 -9.723 1.00 1.71 H new ATOM 0 HD11 LEU A 29 58.895 8.178 -11.332 1.00 2.28 H new ATOM 0 HD12 LEU A 29 58.501 7.736 -9.654 1.00 2.28 H new ATOM 0 HD13 LEU A 29 57.358 8.709 -10.610 1.00 2.28 H new ATOM 0 HD21 LEU A 29 59.443 10.550 -11.904 1.00 2.41 H new ATOM 0 HD22 LEU A 29 57.905 11.077 -11.182 1.00 2.41 H new ATOM 0 HD23 LEU A 29 59.437 11.796 -10.633 1.00 2.41 H new ATOM 473 N GLY A 30 58.973 13.638 -7.373 1.00 1.92 N ATOM 474 CA GLY A 30 58.192 14.800 -6.862 1.00 2.16 C ATOM 475 C GLY A 30 57.987 14.660 -5.353 1.00 1.95 C ATOM 476 O GLY A 30 56.974 15.060 -4.814 1.00 2.01 O ATOM 0 H GLY A 30 59.917 13.856 -7.692 1.00 1.92 H new ATOM 0 HA2 GLY A 30 58.718 15.729 -7.083 1.00 2.16 H new ATOM 0 HA3 GLY A 30 57.227 14.852 -7.366 1.00 2.16 H new ATOM 480 N ALA A 31 58.941 14.096 -4.664 1.00 1.94 N ATOM 481 CA ALA A 31 58.798 13.935 -3.189 1.00 1.87 C ATOM 482 C ALA A 31 58.870 15.301 -2.500 1.00 2.03 C ATOM 483 O ALA A 31 59.219 16.294 -3.107 1.00 2.28 O ATOM 484 CB ALA A 31 59.978 13.057 -2.770 1.00 1.50 C ATOM 0 H ALA A 31 59.812 13.740 -5.058 1.00 1.94 H new ATOM 0 HA ALA A 31 57.842 13.490 -2.911 1.00 1.87 H new ATOM 0 HB1 ALA A 31 59.944 12.891 -1.693 1.00 1.50 H new ATOM 0 HB2 ALA A 31 59.920 12.099 -3.286 1.00 1.50 H new ATOM 0 HB3 ALA A 31 60.912 13.554 -3.031 1.00 1.50 H new ATOM 490 N GLU A 32 58.539 15.360 -1.238 1.00 2.22 N ATOM 491 CA GLU A 32 58.587 16.664 -0.516 1.00 2.52 C ATOM 492 C GLU A 32 60.016 16.963 -0.055 1.00 2.19 C ATOM 493 O GLU A 32 60.472 18.088 -0.104 1.00 2.44 O ATOM 494 CB GLU A 32 57.661 16.485 0.688 1.00 3.02 C ATOM 495 CG GLU A 32 56.206 16.448 0.215 1.00 3.65 C ATOM 496 CD GLU A 32 55.272 16.524 1.425 1.00 4.03 C ATOM 497 OE1 GLU A 32 55.476 17.397 2.253 1.00 4.34 O ATOM 498 OE2 GLU A 32 54.368 15.707 1.504 1.00 4.40 O ATOM 0 H GLU A 32 58.238 14.563 -0.677 1.00 2.22 H new ATOM 0 HA GLU A 32 58.278 17.497 -1.148 1.00 2.52 H new ATOM 0 HB2 GLU A 32 57.906 15.563 1.214 1.00 3.02 H new ATOM 0 HB3 GLU A 32 57.804 17.303 1.394 1.00 3.02 H new ATOM 0 HG2 GLU A 32 56.011 17.281 -0.461 1.00 3.65 H new ATOM 0 HG3 GLU A 32 56.018 15.532 -0.345 1.00 3.65 H new ATOM 505 N ASP A 33 60.725 15.965 0.395 1.00 1.88 N ATOM 506 CA ASP A 33 62.124 16.193 0.861 1.00 1.82 C ATOM 507 C ASP A 33 63.122 15.552 -0.109 1.00 1.49 C ATOM 508 O ASP A 33 64.284 15.905 -0.141 1.00 1.70 O ATOM 509 CB ASP A 33 62.197 15.518 2.232 1.00 2.02 C ATOM 510 CG ASP A 33 62.047 14.004 2.067 1.00 2.43 C ATOM 511 OD1 ASP A 33 61.367 13.594 1.142 1.00 2.98 O ATOM 512 OD2 ASP A 33 62.615 13.282 2.869 1.00 2.79 O ATOM 0 H ASP A 33 60.397 15.001 0.461 1.00 1.88 H new ATOM 0 HA ASP A 33 62.374 17.253 0.913 1.00 1.82 H new ATOM 0 HB2 ASP A 33 63.148 15.749 2.712 1.00 2.02 H new ATOM 0 HB3 ASP A 33 61.410 15.903 2.881 1.00 2.02 H new ATOM 517 N GLY A 34 62.678 14.614 -0.899 1.00 1.25 N ATOM 518 CA GLY A 34 63.601 13.955 -1.865 1.00 1.06 C ATOM 519 C GLY A 34 64.118 12.646 -1.265 1.00 0.97 C ATOM 520 O GLY A 34 65.262 12.278 -1.444 1.00 1.19 O ATOM 0 H GLY A 34 61.716 14.275 -0.917 1.00 1.25 H new ATOM 0 HA2 GLY A 34 63.082 13.758 -2.803 1.00 1.06 H new ATOM 0 HA3 GLY A 34 64.436 14.617 -2.096 1.00 1.06 H new ATOM 524 N CYS A 35 63.283 11.941 -0.555 1.00 0.83 N ATOM 525 CA CYS A 35 63.724 10.654 0.056 1.00 0.79 C ATOM 526 C CYS A 35 62.825 9.509 -0.418 1.00 0.72 C ATOM 527 O CYS A 35 61.841 9.721 -1.098 1.00 0.75 O ATOM 528 CB CYS A 35 63.582 10.860 1.565 1.00 0.83 C ATOM 529 SG CYS A 35 65.015 11.774 2.187 1.00 1.87 S ATOM 0 H CYS A 35 62.314 12.199 -0.371 1.00 0.83 H new ATOM 0 HA CYS A 35 64.745 10.393 -0.224 1.00 0.79 H new ATOM 0 HB2 CYS A 35 62.665 11.408 1.783 1.00 0.83 H new ATOM 0 HB3 CYS A 35 63.505 9.896 2.069 1.00 0.83 H new ATOM 0 HG CYS A 35 64.613 12.852 2.792 1.00 1.87 H new ATOM 535 N ILE A 36 63.156 8.298 -0.065 1.00 0.68 N ATOM 536 CA ILE A 36 62.321 7.139 -0.497 1.00 0.69 C ATOM 537 C ILE A 36 61.464 6.651 0.676 1.00 0.78 C ATOM 538 O ILE A 36 61.974 6.212 1.688 1.00 0.91 O ATOM 539 CB ILE A 36 63.311 6.049 -0.928 1.00 0.66 C ATOM 540 CG1 ILE A 36 64.549 6.680 -1.578 1.00 0.65 C ATOM 541 CG2 ILE A 36 62.636 5.123 -1.943 1.00 0.65 C ATOM 542 CD1 ILE A 36 65.592 5.594 -1.846 1.00 0.76 C ATOM 0 H ILE A 36 63.968 8.059 0.504 1.00 0.68 H new ATOM 0 HA ILE A 36 61.644 7.404 -1.309 1.00 0.69 H new ATOM 0 HB ILE A 36 63.616 5.484 -0.047 1.00 0.66 H new ATOM 0 HG12 ILE A 36 64.273 7.172 -2.510 1.00 0.65 H new ATOM 0 HG13 ILE A 36 64.966 7.446 -0.924 1.00 0.65 H new ATOM 0 HG21 ILE A 36 63.337 4.348 -2.251 1.00 0.65 H new ATOM 0 HG22 ILE A 36 61.761 4.660 -1.487 1.00 0.65 H new ATOM 0 HG23 ILE A 36 62.329 5.701 -2.815 1.00 0.65 H new ATOM 0 HD11 ILE A 36 66.472 6.041 -2.308 1.00 0.76 H new ATOM 0 HD12 ILE A 36 65.876 5.122 -0.905 1.00 0.76 H new ATOM 0 HD13 ILE A 36 65.172 4.844 -2.516 1.00 0.76 H new ATOM 554 N SER A 37 60.168 6.729 0.549 1.00 0.79 N ATOM 555 CA SER A 37 59.279 6.277 1.658 1.00 0.91 C ATOM 556 C SER A 37 59.116 4.755 1.630 1.00 0.85 C ATOM 557 O SER A 37 58.842 4.168 0.601 1.00 0.92 O ATOM 558 CB SER A 37 57.940 6.962 1.390 1.00 1.09 C ATOM 559 OG SER A 37 56.896 6.198 1.980 1.00 1.94 O ATOM 0 H SER A 37 59.685 7.086 -0.275 1.00 0.79 H new ATOM 0 HA SER A 37 59.683 6.531 2.638 1.00 0.91 H new ATOM 0 HB2 SER A 37 57.946 7.971 1.802 1.00 1.09 H new ATOM 0 HB3 SER A 37 57.775 7.057 0.317 1.00 1.09 H new ATOM 0 HG SER A 37 56.035 6.635 1.811 1.00 1.94 H new ATOM 565 N THR A 38 59.277 4.111 2.755 1.00 0.88 N ATOM 566 CA THR A 38 59.125 2.627 2.793 1.00 1.02 C ATOM 567 C THR A 38 57.757 2.225 2.237 1.00 1.13 C ATOM 568 O THR A 38 57.546 1.100 1.832 1.00 1.48 O ATOM 569 CB THR A 38 59.232 2.256 4.271 1.00 1.12 C ATOM 570 OG1 THR A 38 59.229 0.841 4.402 1.00 1.47 O ATOM 571 CG2 THR A 38 58.042 2.843 5.027 1.00 1.25 C ATOM 0 H THR A 38 59.507 4.547 3.648 1.00 0.88 H new ATOM 0 HA THR A 38 59.877 2.118 2.190 1.00 1.02 H new ATOM 0 HB THR A 38 60.158 2.657 4.684 1.00 1.12 H new ATOM 0 HG1 THR A 38 58.888 0.595 5.287 1.00 1.47 H new ATOM 0 HG21 THR A 38 58.116 2.580 6.082 1.00 1.25 H new ATOM 0 HG22 THR A 38 58.044 3.928 4.923 1.00 1.25 H new ATOM 0 HG23 THR A 38 57.116 2.441 4.617 1.00 1.25 H new ATOM 579 N LYS A 39 56.826 3.139 2.216 1.00 1.09 N ATOM 580 CA LYS A 39 55.470 2.814 1.689 1.00 1.33 C ATOM 581 C LYS A 39 55.564 2.374 0.226 1.00 1.20 C ATOM 582 O LYS A 39 54.764 1.595 -0.251 1.00 1.45 O ATOM 583 CB LYS A 39 54.678 4.117 1.804 1.00 1.57 C ATOM 584 CG LYS A 39 53.180 3.810 1.788 1.00 2.27 C ATOM 585 CD LYS A 39 52.397 5.100 1.533 1.00 2.86 C ATOM 586 CE LYS A 39 50.945 4.757 1.187 1.00 3.52 C ATOM 587 NZ LYS A 39 50.126 5.695 2.004 1.00 4.37 N ATOM 0 H LYS A 39 56.946 4.098 2.541 1.00 1.09 H new ATOM 0 HA LYS A 39 54.998 1.999 2.238 1.00 1.33 H new ATOM 0 HB2 LYS A 39 54.943 4.636 2.725 1.00 1.57 H new ATOM 0 HB3 LYS A 39 54.932 4.783 0.979 1.00 1.57 H new ATOM 0 HG2 LYS A 39 52.956 3.077 1.013 1.00 2.27 H new ATOM 0 HG3 LYS A 39 52.878 3.371 2.739 1.00 2.27 H new ATOM 0 HD2 LYS A 39 52.430 5.739 2.416 1.00 2.86 H new ATOM 0 HD3 LYS A 39 52.854 5.660 0.717 1.00 2.86 H new ATOM 0 HE2 LYS A 39 50.751 4.887 0.122 1.00 3.52 H new ATOM 0 HE3 LYS A 39 50.716 3.719 1.428 1.00 3.52 H new ATOM 0 HZ1 LYS A 39 49.117 5.523 1.823 1.00 4.37 H new ATOM 0 HZ2 LYS A 39 50.327 5.543 3.013 1.00 4.37 H new ATOM 0 HZ3 LYS A 39 50.361 6.675 1.748 1.00 4.37 H new ATOM 601 N GLU A 40 56.536 2.869 -0.489 1.00 0.96 N ATOM 602 CA GLU A 40 56.681 2.482 -1.922 1.00 0.95 C ATOM 603 C GLU A 40 57.856 1.518 -2.097 1.00 0.84 C ATOM 604 O GLU A 40 58.119 1.037 -3.178 1.00 0.95 O ATOM 605 CB GLU A 40 56.952 3.793 -2.662 1.00 1.08 C ATOM 606 CG GLU A 40 55.625 4.487 -2.974 1.00 1.33 C ATOM 607 CD GLU A 40 55.291 5.478 -1.858 1.00 1.85 C ATOM 608 OE1 GLU A 40 56.167 5.752 -1.053 1.00 1.99 O ATOM 609 OE2 GLU A 40 54.166 5.950 -1.827 1.00 2.70 O ATOM 0 H GLU A 40 57.237 3.525 -0.144 1.00 0.96 H new ATOM 0 HA GLU A 40 55.795 1.973 -2.301 1.00 0.95 H new ATOM 0 HB2 GLU A 40 57.580 4.443 -2.053 1.00 1.08 H new ATOM 0 HB3 GLU A 40 57.497 3.596 -3.585 1.00 1.08 H new ATOM 0 HG2 GLU A 40 55.691 5.008 -3.929 1.00 1.33 H new ATOM 0 HG3 GLU A 40 54.829 3.748 -3.068 1.00 1.33 H new ATOM 616 N LEU A 41 58.569 1.235 -1.044 1.00 0.81 N ATOM 617 CA LEU A 41 59.728 0.306 -1.162 1.00 0.75 C ATOM 618 C LEU A 41 59.273 -1.053 -1.703 1.00 0.77 C ATOM 619 O LEU A 41 59.929 -1.651 -2.533 1.00 0.77 O ATOM 620 CB LEU A 41 60.269 0.163 0.258 1.00 0.82 C ATOM 621 CG LEU A 41 61.767 0.466 0.259 1.00 0.89 C ATOM 622 CD1 LEU A 41 62.117 1.312 1.482 1.00 1.10 C ATOM 623 CD2 LEU A 41 62.549 -0.848 0.307 1.00 1.20 C ATOM 0 H LEU A 41 58.401 1.605 -0.109 1.00 0.81 H new ATOM 0 HA LEU A 41 60.484 0.681 -1.851 1.00 0.75 H new ATOM 0 HB2 LEU A 41 59.747 0.846 0.929 1.00 0.82 H new ATOM 0 HB3 LEU A 41 60.090 -0.846 0.628 1.00 0.82 H new ATOM 0 HG LEU A 41 62.028 1.014 -0.646 1.00 0.89 H new ATOM 0 HD11 LEU A 41 63.185 1.527 1.482 1.00 1.10 H new ATOM 0 HD12 LEU A 41 61.558 2.247 1.449 1.00 1.10 H new ATOM 0 HD13 LEU A 41 61.857 0.766 2.389 1.00 1.10 H new ATOM 0 HD21 LEU A 41 63.618 -0.635 0.308 1.00 1.20 H new ATOM 0 HD22 LEU A 41 62.287 -1.394 1.213 1.00 1.20 H new ATOM 0 HD23 LEU A 41 62.300 -1.452 -0.566 1.00 1.20 H new ATOM 635 N GLY A 42 58.157 -1.545 -1.241 1.00 0.88 N ATOM 636 CA GLY A 42 57.667 -2.865 -1.730 1.00 1.02 C ATOM 637 C GLY A 42 57.712 -2.892 -3.259 1.00 0.99 C ATOM 638 O GLY A 42 58.559 -3.531 -3.852 1.00 1.11 O ATOM 0 H GLY A 42 57.563 -1.091 -0.547 1.00 0.88 H new ATOM 0 HA2 GLY A 42 58.283 -3.667 -1.323 1.00 1.02 H new ATOM 0 HA3 GLY A 42 56.648 -3.038 -1.383 1.00 1.02 H new ATOM 642 N LYS A 43 56.809 -2.205 -3.902 1.00 0.91 N ATOM 643 CA LYS A 43 56.805 -2.194 -5.392 1.00 1.00 C ATOM 644 C LYS A 43 58.174 -1.749 -5.915 1.00 0.84 C ATOM 645 O LYS A 43 58.563 -2.075 -7.019 1.00 0.89 O ATOM 646 CB LYS A 43 55.724 -1.185 -5.781 1.00 1.12 C ATOM 647 CG LYS A 43 56.181 0.226 -5.406 1.00 1.32 C ATOM 648 CD LYS A 43 54.961 1.135 -5.255 1.00 1.85 C ATOM 649 CE LYS A 43 54.280 1.307 -6.614 1.00 2.24 C ATOM 650 NZ LYS A 43 53.181 0.301 -6.625 1.00 2.80 N ATOM 0 H LYS A 43 56.075 -1.651 -3.461 1.00 0.91 H new ATOM 0 HA LYS A 43 56.607 -3.179 -5.814 1.00 1.00 H new ATOM 0 HB2 LYS A 43 55.527 -1.242 -6.852 1.00 1.12 H new ATOM 0 HB3 LYS A 43 54.790 -1.423 -5.272 1.00 1.12 H new ATOM 0 HG2 LYS A 43 56.746 0.201 -4.474 1.00 1.32 H new ATOM 0 HG3 LYS A 43 56.848 0.619 -6.173 1.00 1.32 H new ATOM 0 HD2 LYS A 43 54.261 0.706 -4.538 1.00 1.85 H new ATOM 0 HD3 LYS A 43 55.264 2.106 -4.863 1.00 1.85 H new ATOM 0 HE2 LYS A 43 53.891 2.318 -6.735 1.00 2.24 H new ATOM 0 HE3 LYS A 43 54.981 1.135 -7.431 1.00 2.24 H new ATOM 0 HZ1 LYS A 43 53.368 -0.410 -7.361 1.00 2.80 H new ATOM 0 HZ2 LYS A 43 53.129 -0.166 -5.697 1.00 2.80 H new ATOM 0 HZ3 LYS A 43 52.278 0.776 -6.825 1.00 2.80 H new ATOM 664 N VAL A 44 58.910 -1.011 -5.129 1.00 0.75 N ATOM 665 CA VAL A 44 60.253 -0.557 -5.584 1.00 0.68 C ATOM 666 C VAL A 44 61.228 -1.735 -5.581 1.00 0.68 C ATOM 667 O VAL A 44 61.847 -2.044 -6.580 1.00 0.76 O ATOM 668 CB VAL A 44 60.681 0.503 -4.569 1.00 0.72 C ATOM 669 CG1 VAL A 44 62.185 0.756 -4.697 1.00 1.10 C ATOM 670 CG2 VAL A 44 59.922 1.800 -4.849 1.00 1.70 C ATOM 0 H VAL A 44 58.640 -0.704 -4.195 1.00 0.75 H new ATOM 0 HA VAL A 44 60.237 -0.158 -6.598 1.00 0.68 H new ATOM 0 HB VAL A 44 60.458 0.156 -3.560 1.00 0.72 H new ATOM 0 HG11 VAL A 44 62.490 1.512 -3.973 1.00 1.10 H new ATOM 0 HG12 VAL A 44 62.727 -0.170 -4.505 1.00 1.10 H new ATOM 0 HG13 VAL A 44 62.411 1.106 -5.704 1.00 1.10 H new ATOM 0 HG21 VAL A 44 60.223 2.560 -4.128 1.00 1.70 H new ATOM 0 HG22 VAL A 44 60.151 2.145 -5.857 1.00 1.70 H new ATOM 0 HG23 VAL A 44 58.850 1.621 -4.761 1.00 1.70 H new ATOM 680 N MET A 45 61.360 -2.402 -4.469 1.00 0.79 N ATOM 681 CA MET A 45 62.286 -3.567 -4.409 1.00 0.99 C ATOM 682 C MET A 45 62.030 -4.494 -5.598 1.00 1.03 C ATOM 683 O MET A 45 62.914 -5.182 -6.068 1.00 1.16 O ATOM 684 CB MET A 45 61.949 -4.272 -3.095 1.00 1.26 C ATOM 685 CG MET A 45 62.879 -3.767 -1.991 1.00 1.54 C ATOM 686 SD MET A 45 64.372 -4.789 -1.945 1.00 2.11 S ATOM 687 CE MET A 45 65.430 -3.603 -1.079 1.00 1.74 C ATOM 0 H MET A 45 60.868 -2.192 -3.601 1.00 0.79 H new ATOM 0 HA MET A 45 63.334 -3.271 -4.452 1.00 0.99 H new ATOM 0 HB2 MET A 45 60.910 -4.083 -2.825 1.00 1.26 H new ATOM 0 HB3 MET A 45 62.057 -5.350 -3.211 1.00 1.26 H new ATOM 0 HG2 MET A 45 63.144 -2.725 -2.172 1.00 1.54 H new ATOM 0 HG3 MET A 45 62.371 -3.804 -1.028 1.00 1.54 H new ATOM 0 HE1 MET A 45 66.461 -3.724 -1.413 1.00 1.74 H new ATOM 0 HE2 MET A 45 65.094 -2.589 -1.297 1.00 1.74 H new ATOM 0 HE3 MET A 45 65.373 -3.781 -0.005 1.00 1.74 H new ATOM 697 N ARG A 46 60.821 -4.511 -6.091 1.00 1.05 N ATOM 698 CA ARG A 46 60.497 -5.386 -7.253 1.00 1.22 C ATOM 699 C ARG A 46 61.174 -4.851 -8.518 1.00 1.26 C ATOM 700 O ARG A 46 61.713 -5.600 -9.309 1.00 1.51 O ATOM 701 CB ARG A 46 58.977 -5.316 -7.385 1.00 1.28 C ATOM 702 CG ARG A 46 58.339 -6.350 -6.456 1.00 1.46 C ATOM 703 CD ARG A 46 56.814 -6.236 -6.534 1.00 1.98 C ATOM 704 NE ARG A 46 56.320 -6.850 -5.271 1.00 2.34 N ATOM 705 CZ ARG A 46 55.914 -8.090 -5.264 1.00 2.82 C ATOM 706 NH1 ARG A 46 54.664 -8.370 -5.512 1.00 3.26 N ATOM 707 NH2 ARG A 46 56.759 -9.052 -5.011 1.00 3.34 N ATOM 0 H ARG A 46 60.042 -3.955 -5.738 1.00 1.05 H new ATOM 0 HA ARG A 46 60.847 -6.409 -7.115 1.00 1.22 H new ATOM 0 HB2 ARG A 46 58.624 -4.316 -7.131 1.00 1.28 H new ATOM 0 HB3 ARG A 46 58.681 -5.506 -8.417 1.00 1.28 H new ATOM 0 HG2 ARG A 46 58.654 -7.354 -6.741 1.00 1.46 H new ATOM 0 HG3 ARG A 46 58.674 -6.190 -5.431 1.00 1.46 H new ATOM 0 HD2 ARG A 46 56.499 -5.196 -6.617 1.00 1.98 H new ATOM 0 HD3 ARG A 46 56.423 -6.758 -7.407 1.00 1.98 H new ATOM 0 HE ARG A 46 56.299 -6.301 -4.411 1.00 2.34 H new ATOM 0 HH11 ARG A 46 54.003 -7.619 -5.712 1.00 3.26 H new ATOM 0 HH12 ARG A 46 54.348 -9.340 -5.506 1.00 3.26 H new ATOM 0 HH21 ARG A 46 57.737 -8.834 -4.819 1.00 3.34 H new ATOM 0 HH22 ARG A 46 56.442 -10.021 -5.006 1.00 3.34 H new ATOM 721 N MET A 47 61.154 -3.561 -8.711 1.00 1.11 N ATOM 722 CA MET A 47 61.801 -2.980 -9.921 1.00 1.26 C ATOM 723 C MET A 47 63.280 -3.372 -9.961 1.00 1.19 C ATOM 724 O MET A 47 63.773 -3.881 -10.948 1.00 1.31 O ATOM 725 CB MET A 47 61.651 -1.467 -9.763 1.00 1.28 C ATOM 726 CG MET A 47 60.223 -1.054 -10.126 1.00 1.46 C ATOM 727 SD MET A 47 60.268 0.120 -11.503 1.00 1.99 S ATOM 728 CE MET A 47 60.525 1.615 -10.515 1.00 2.19 C ATOM 0 H MET A 47 60.718 -2.885 -8.084 1.00 1.11 H new ATOM 0 HA MET A 47 61.349 -3.338 -10.846 1.00 1.26 H new ATOM 0 HB2 MET A 47 61.876 -1.174 -8.738 1.00 1.28 H new ATOM 0 HB3 MET A 47 62.364 -0.951 -10.406 1.00 1.28 H new ATOM 0 HG2 MET A 47 59.638 -1.931 -10.401 1.00 1.46 H new ATOM 0 HG3 MET A 47 59.733 -0.601 -9.264 1.00 1.46 H new ATOM 0 HE1 MET A 47 60.584 2.481 -11.174 1.00 2.19 H new ATOM 0 HE2 MET A 47 59.692 1.742 -9.823 1.00 2.19 H new ATOM 0 HE3 MET A 47 61.454 1.524 -9.952 1.00 2.19 H new ATOM 738 N LEU A 48 63.991 -3.138 -8.891 1.00 1.09 N ATOM 739 CA LEU A 48 65.439 -3.496 -8.861 1.00 1.18 C ATOM 740 C LEU A 48 65.619 -5.004 -9.050 1.00 1.51 C ATOM 741 O LEU A 48 66.526 -5.451 -9.724 1.00 1.89 O ATOM 742 CB LEU A 48 65.923 -3.070 -7.474 1.00 1.18 C ATOM 743 CG LEU A 48 65.628 -1.584 -7.264 1.00 1.35 C ATOM 744 CD1 LEU A 48 66.359 -1.088 -6.016 1.00 2.05 C ATOM 745 CD2 LEU A 48 66.108 -0.793 -8.484 1.00 1.70 C ATOM 0 H LEU A 48 63.632 -2.714 -8.036 1.00 1.09 H new ATOM 0 HA LEU A 48 66.000 -3.008 -9.658 1.00 1.18 H new ATOM 0 HB2 LEU A 48 65.426 -3.662 -6.706 1.00 1.18 H new ATOM 0 HB3 LEU A 48 66.993 -3.256 -7.377 1.00 1.18 H new ATOM 0 HG LEU A 48 64.555 -1.442 -7.136 1.00 1.35 H new ATOM 0 HD11 LEU A 48 66.148 -0.029 -5.868 1.00 2.05 H new ATOM 0 HD12 LEU A 48 66.019 -1.651 -5.147 1.00 2.05 H new ATOM 0 HD13 LEU A 48 67.432 -1.230 -6.143 1.00 2.05 H new ATOM 0 HD21 LEU A 48 65.899 0.266 -8.336 1.00 1.70 H new ATOM 0 HD22 LEU A 48 67.181 -0.936 -8.611 1.00 1.70 H new ATOM 0 HD23 LEU A 48 65.587 -1.145 -9.374 1.00 1.70 H new ATOM 757 N GLY A 49 64.762 -5.793 -8.463 1.00 1.56 N ATOM 758 CA GLY A 49 64.885 -7.271 -8.612 1.00 1.97 C ATOM 759 C GLY A 49 64.753 -7.946 -7.245 1.00 1.69 C ATOM 760 O GLY A 49 65.346 -8.976 -6.992 1.00 1.87 O ATOM 0 H GLY A 49 63.982 -5.478 -7.886 1.00 1.56 H new ATOM 0 HA2 GLY A 49 64.114 -7.643 -9.287 1.00 1.97 H new ATOM 0 HA3 GLY A 49 65.847 -7.521 -9.059 1.00 1.97 H new ATOM 764 N GLN A 50 63.976 -7.380 -6.362 1.00 1.38 N ATOM 765 CA GLN A 50 63.804 -7.996 -5.015 1.00 1.26 C ATOM 766 C GLN A 50 62.322 -8.289 -4.763 1.00 1.19 C ATOM 767 O GLN A 50 61.453 -7.731 -5.402 1.00 1.25 O ATOM 768 CB GLN A 50 64.319 -6.949 -4.026 1.00 1.39 C ATOM 769 CG GLN A 50 65.772 -6.601 -4.356 1.00 1.69 C ATOM 770 CD GLN A 50 66.645 -6.835 -3.122 1.00 2.12 C ATOM 771 OE1 GLN A 50 66.308 -7.629 -2.267 1.00 2.58 O ATOM 772 NE2 GLN A 50 67.763 -6.173 -2.994 1.00 2.76 N ATOM 0 H GLN A 50 63.453 -6.518 -6.515 1.00 1.38 H new ATOM 0 HA GLN A 50 64.341 -8.940 -4.919 1.00 1.26 H new ATOM 0 HB2 GLN A 50 63.700 -6.053 -4.074 1.00 1.39 H new ATOM 0 HB3 GLN A 50 64.248 -7.331 -3.007 1.00 1.39 H new ATOM 0 HG2 GLN A 50 66.125 -7.214 -5.186 1.00 1.69 H new ATOM 0 HG3 GLN A 50 65.845 -5.561 -4.674 1.00 1.69 H new ATOM 0 HE21 GLN A 50 68.046 -5.506 -3.712 1.00 2.76 H new ATOM 0 HE22 GLN A 50 68.354 -6.323 -2.176 1.00 2.76 H new ATOM 781 N ASN A 51 62.027 -9.160 -3.838 1.00 1.22 N ATOM 782 CA ASN A 51 60.599 -9.484 -3.553 1.00 1.29 C ATOM 783 C ASN A 51 60.377 -9.636 -2.046 1.00 1.25 C ATOM 784 O ASN A 51 59.946 -10.674 -1.584 1.00 1.41 O ATOM 785 CB ASN A 51 60.344 -10.811 -4.268 1.00 1.54 C ATOM 786 CG ASN A 51 61.369 -11.847 -3.803 1.00 1.88 C ATOM 787 OD1 ASN A 51 62.531 -11.534 -3.633 1.00 2.25 O ATOM 788 ND2 ASN A 51 60.986 -13.076 -3.586 1.00 2.57 N ATOM 0 H ASN A 51 62.709 -9.660 -3.268 1.00 1.22 H new ATOM 0 HA ASN A 51 59.924 -8.699 -3.894 1.00 1.29 H new ATOM 0 HB2 ASN A 51 59.334 -11.162 -4.056 1.00 1.54 H new ATOM 0 HB3 ASN A 51 60.414 -10.674 -5.347 1.00 1.54 H new ATOM 0 HD21 ASN A 51 61.662 -13.773 -3.274 1.00 2.57 H new ATOM 0 HD22 ASN A 51 60.011 -13.339 -3.729 1.00 2.57 H new ATOM 795 N PRO A 52 60.678 -8.588 -1.328 1.00 1.15 N ATOM 796 CA PRO A 52 60.506 -8.600 0.145 1.00 1.20 C ATOM 797 C PRO A 52 59.021 -8.528 0.506 1.00 1.33 C ATOM 798 O PRO A 52 58.228 -7.934 -0.198 1.00 1.45 O ATOM 799 CB PRO A 52 61.238 -7.341 0.601 1.00 1.19 C ATOM 800 CG PRO A 52 61.222 -6.431 -0.586 1.00 1.20 C ATOM 801 CD PRO A 52 61.201 -7.306 -1.814 1.00 1.14 C ATOM 0 HA PRO A 52 60.891 -9.504 0.616 1.00 1.20 H new ATOM 0 HB2 PRO A 52 60.740 -6.883 1.456 1.00 1.19 H new ATOM 0 HB3 PRO A 52 62.258 -7.568 0.910 1.00 1.19 H new ATOM 0 HG2 PRO A 52 60.348 -5.781 -0.561 1.00 1.20 H new ATOM 0 HG3 PRO A 52 62.100 -5.785 -0.588 1.00 1.20 H new ATOM 0 HD2 PRO A 52 60.565 -6.885 -2.593 1.00 1.14 H new ATOM 0 HD3 PRO A 52 62.197 -7.418 -2.241 1.00 1.14 H new ATOM 809 N THR A 53 58.636 -9.126 1.600 1.00 1.39 N ATOM 810 CA THR A 53 57.202 -9.091 2.003 1.00 1.58 C ATOM 811 C THR A 53 56.812 -7.677 2.442 1.00 1.47 C ATOM 812 O THR A 53 57.645 -6.794 2.504 1.00 1.27 O ATOM 813 CB THR A 53 57.093 -10.064 3.179 1.00 1.77 C ATOM 814 OG1 THR A 53 58.393 -10.359 3.673 1.00 1.69 O ATOM 815 CG2 THR A 53 56.416 -11.354 2.715 1.00 1.97 C ATOM 0 H THR A 53 59.252 -9.637 2.232 1.00 1.39 H new ATOM 0 HA THR A 53 56.538 -9.367 1.184 1.00 1.58 H new ATOM 0 HB THR A 53 56.499 -9.609 3.972 1.00 1.77 H new ATOM 0 HG1 THR A 53 58.665 -11.249 3.366 1.00 1.69 H new ATOM 0 HG21 THR A 53 56.339 -12.046 3.553 1.00 1.97 H new ATOM 0 HG22 THR A 53 55.418 -11.127 2.339 1.00 1.97 H new ATOM 0 HG23 THR A 53 57.007 -11.810 1.921 1.00 1.97 H new ATOM 823 N PRO A 54 55.552 -7.514 2.737 1.00 1.64 N ATOM 824 CA PRO A 54 55.037 -6.197 3.180 1.00 1.63 C ATOM 825 C PRO A 54 55.516 -5.895 4.602 1.00 1.55 C ATOM 826 O PRO A 54 55.829 -4.770 4.937 1.00 1.47 O ATOM 827 CB PRO A 54 53.521 -6.371 3.137 1.00 1.92 C ATOM 828 CG PRO A 54 53.297 -7.843 3.280 1.00 2.08 C ATOM 829 CD PRO A 54 54.497 -8.533 2.688 1.00 1.93 C ATOM 0 HA PRO A 54 55.379 -5.368 2.560 1.00 1.63 H new ATOM 0 HB2 PRO A 54 53.037 -5.818 3.942 1.00 1.92 H new ATOM 0 HB3 PRO A 54 53.107 -5.998 2.200 1.00 1.92 H new ATOM 0 HG2 PRO A 54 53.175 -8.114 4.329 1.00 2.08 H new ATOM 0 HG3 PRO A 54 52.385 -8.146 2.765 1.00 2.08 H new ATOM 0 HD2 PRO A 54 54.771 -9.419 3.261 1.00 1.93 H new ATOM 0 HD3 PRO A 54 54.305 -8.861 1.666 1.00 1.93 H new ATOM 837 N GLU A 55 55.584 -6.895 5.438 1.00 1.61 N ATOM 838 CA GLU A 55 56.053 -6.666 6.835 1.00 1.58 C ATOM 839 C GLU A 55 57.575 -6.504 6.854 1.00 1.42 C ATOM 840 O GLU A 55 58.110 -5.649 7.531 1.00 1.36 O ATOM 841 CB GLU A 55 55.638 -7.921 7.605 1.00 1.74 C ATOM 842 CG GLU A 55 54.285 -7.687 8.276 1.00 2.16 C ATOM 843 CD GLU A 55 53.352 -8.857 7.965 1.00 2.56 C ATOM 844 OE1 GLU A 55 53.418 -9.363 6.858 1.00 3.10 O ATOM 845 OE2 GLU A 55 52.587 -9.229 8.841 1.00 2.83 O ATOM 0 H GLU A 55 55.336 -7.859 5.215 1.00 1.61 H new ATOM 0 HA GLU A 55 55.628 -5.763 7.273 1.00 1.58 H new ATOM 0 HB2 GLU A 55 55.577 -8.772 6.927 1.00 1.74 H new ATOM 0 HB3 GLU A 55 56.390 -8.165 8.355 1.00 1.74 H new ATOM 0 HG2 GLU A 55 54.414 -7.588 9.354 1.00 2.16 H new ATOM 0 HG3 GLU A 55 53.847 -6.754 7.920 1.00 2.16 H new ATOM 852 N GLU A 56 58.274 -7.319 6.111 1.00 1.38 N ATOM 853 CA GLU A 56 59.761 -7.214 6.081 1.00 1.26 C ATOM 854 C GLU A 56 60.184 -5.774 5.778 1.00 1.14 C ATOM 855 O GLU A 56 61.103 -5.249 6.376 1.00 1.07 O ATOM 856 CB GLU A 56 60.202 -8.151 4.955 1.00 1.32 C ATOM 857 CG GLU A 56 60.793 -9.428 5.555 1.00 2.10 C ATOM 858 CD GLU A 56 61.250 -10.358 4.428 1.00 2.79 C ATOM 859 OE1 GLU A 56 62.309 -10.110 3.875 1.00 3.18 O ATOM 860 OE2 GLU A 56 60.533 -11.301 4.138 1.00 3.40 O ATOM 0 H GLU A 56 57.879 -8.053 5.523 1.00 1.38 H new ATOM 0 HA GLU A 56 60.213 -7.483 7.036 1.00 1.26 H new ATOM 0 HB2 GLU A 56 59.352 -8.396 4.317 1.00 1.32 H new ATOM 0 HB3 GLU A 56 60.941 -7.657 4.325 1.00 1.32 H new ATOM 0 HG2 GLU A 56 61.635 -9.182 6.202 1.00 2.10 H new ATOM 0 HG3 GLU A 56 60.050 -9.929 6.175 1.00 2.10 H new ATOM 867 N LEU A 57 59.522 -5.131 4.856 1.00 1.17 N ATOM 868 CA LEU A 57 59.892 -3.725 4.521 1.00 1.13 C ATOM 869 C LEU A 57 60.145 -2.933 5.805 1.00 1.06 C ATOM 870 O LEU A 57 61.272 -2.755 6.224 1.00 1.02 O ATOM 871 CB LEU A 57 58.685 -3.163 3.768 1.00 1.24 C ATOM 872 CG LEU A 57 59.084 -2.855 2.324 1.00 1.41 C ATOM 873 CD1 LEU A 57 59.230 -4.163 1.544 1.00 1.93 C ATOM 874 CD2 LEU A 57 58.003 -1.992 1.669 1.00 1.87 C ATOM 0 H LEU A 57 58.743 -5.516 4.321 1.00 1.17 H new ATOM 0 HA LEU A 57 60.802 -3.665 3.924 1.00 1.13 H new ATOM 0 HB2 LEU A 57 57.865 -3.881 3.785 1.00 1.24 H new ATOM 0 HB3 LEU A 57 58.326 -2.258 4.258 1.00 1.24 H new ATOM 0 HG LEU A 57 60.033 -2.319 2.317 1.00 1.41 H new ATOM 0 HD11 LEU A 57 59.514 -3.943 0.515 1.00 1.93 H new ATOM 0 HD12 LEU A 57 59.999 -4.780 2.009 1.00 1.93 H new ATOM 0 HD13 LEU A 57 58.281 -4.699 1.552 1.00 1.93 H new ATOM 0 HD21 LEU A 57 58.287 -1.772 0.640 1.00 1.87 H new ATOM 0 HD22 LEU A 57 57.054 -2.529 1.677 1.00 1.87 H new ATOM 0 HD23 LEU A 57 57.897 -1.059 2.223 1.00 1.87 H new ATOM 886 N GLN A 58 59.107 -2.460 6.440 1.00 1.09 N ATOM 887 CA GLN A 58 59.298 -1.688 7.701 1.00 1.08 C ATOM 888 C GLN A 58 60.213 -2.465 8.651 1.00 1.04 C ATOM 889 O GLN A 58 60.925 -1.892 9.450 1.00 1.05 O ATOM 890 CB GLN A 58 57.897 -1.545 8.298 1.00 1.15 C ATOM 891 CG GLN A 58 57.985 -0.809 9.636 1.00 1.39 C ATOM 892 CD GLN A 58 58.851 0.442 9.478 1.00 1.62 C ATOM 893 OE1 GLN A 58 58.558 1.299 8.669 1.00 2.20 O ATOM 894 NE2 GLN A 58 59.914 0.585 10.224 1.00 1.88 N ATOM 0 H GLN A 58 58.138 -2.574 6.141 1.00 1.09 H new ATOM 0 HA GLN A 58 59.763 -0.717 7.529 1.00 1.08 H new ATOM 0 HB2 GLN A 58 57.252 -0.997 7.611 1.00 1.15 H new ATOM 0 HB3 GLN A 58 57.449 -2.528 8.441 1.00 1.15 H new ATOM 0 HG2 GLN A 58 56.987 -0.532 9.976 1.00 1.39 H new ATOM 0 HG3 GLN A 58 58.411 -1.465 10.396 1.00 1.39 H new ATOM 0 HE21 GLN A 58 60.161 -0.134 10.904 1.00 1.88 H new ATOM 0 HE22 GLN A 58 60.497 1.416 10.127 1.00 1.88 H new ATOM 903 N GLU A 59 60.202 -3.768 8.562 1.00 1.07 N ATOM 904 CA GLU A 59 61.076 -4.584 9.452 1.00 1.09 C ATOM 905 C GLU A 59 62.547 -4.347 9.096 1.00 1.07 C ATOM 906 O GLU A 59 63.415 -4.381 9.945 1.00 1.08 O ATOM 907 CB GLU A 59 60.684 -6.034 9.172 1.00 1.17 C ATOM 908 CG GLU A 59 60.943 -6.885 10.418 1.00 1.28 C ATOM 909 CD GLU A 59 60.357 -8.283 10.211 1.00 1.84 C ATOM 910 OE1 GLU A 59 59.585 -8.449 9.281 1.00 2.48 O ATOM 911 OE2 GLU A 59 60.691 -9.164 10.986 1.00 2.18 O ATOM 0 H GLU A 59 59.626 -4.302 7.912 1.00 1.07 H new ATOM 0 HA GLU A 59 60.954 -4.327 10.504 1.00 1.09 H new ATOM 0 HB2 GLU A 59 59.632 -6.090 8.893 1.00 1.17 H new ATOM 0 HB3 GLU A 59 61.258 -6.420 8.330 1.00 1.17 H new ATOM 0 HG2 GLU A 59 62.014 -6.953 10.609 1.00 1.28 H new ATOM 0 HG3 GLU A 59 60.492 -6.416 11.292 1.00 1.28 H new ATOM 918 N MET A 60 62.829 -4.106 7.844 1.00 1.08 N ATOM 919 CA MET A 60 64.241 -3.864 7.430 1.00 1.09 C ATOM 920 C MET A 60 64.650 -2.427 7.761 1.00 1.10 C ATOM 921 O MET A 60 65.793 -2.149 8.063 1.00 1.47 O ATOM 922 CB MET A 60 64.252 -4.090 5.917 1.00 1.09 C ATOM 923 CG MET A 60 63.772 -5.509 5.607 1.00 1.42 C ATOM 924 SD MET A 60 64.995 -6.345 4.567 1.00 1.89 S ATOM 925 CE MET A 60 64.392 -8.032 4.820 1.00 1.71 C ATOM 0 H MET A 60 62.143 -4.066 7.090 1.00 1.08 H new ATOM 0 HA MET A 60 64.942 -4.520 7.946 1.00 1.09 H new ATOM 0 HB2 MET A 60 63.607 -3.362 5.426 1.00 1.09 H new ATOM 0 HB3 MET A 60 65.258 -3.941 5.524 1.00 1.09 H new ATOM 0 HG2 MET A 60 63.625 -6.065 6.533 1.00 1.42 H new ATOM 0 HG3 MET A 60 62.808 -5.476 5.099 1.00 1.42 H new ATOM 0 HE1 MET A 60 64.635 -8.640 3.948 1.00 1.71 H new ATOM 0 HE2 MET A 60 64.866 -8.459 5.704 1.00 1.71 H new ATOM 0 HE3 MET A 60 63.311 -8.015 4.961 1.00 1.71 H new ATOM 935 N ILE A 61 63.722 -1.510 7.708 1.00 0.91 N ATOM 936 CA ILE A 61 64.055 -0.091 8.020 1.00 0.95 C ATOM 937 C ILE A 61 64.022 0.139 9.534 1.00 0.94 C ATOM 938 O ILE A 61 64.380 1.194 10.019 1.00 1.06 O ATOM 939 CB ILE A 61 62.966 0.732 7.330 1.00 1.03 C ATOM 940 CG1 ILE A 61 63.052 0.523 5.816 1.00 1.35 C ATOM 941 CG2 ILE A 61 63.167 2.214 7.652 1.00 1.55 C ATOM 942 CD1 ILE A 61 61.697 0.843 5.181 1.00 1.56 C ATOM 0 H ILE A 61 62.747 -1.683 7.462 1.00 0.91 H new ATOM 0 HA ILE A 61 65.053 0.184 7.678 1.00 0.95 H new ATOM 0 HB ILE A 61 61.987 0.412 7.686 1.00 1.03 H new ATOM 0 HG12 ILE A 61 63.825 1.164 5.393 1.00 1.35 H new ATOM 0 HG13 ILE A 61 63.335 -0.506 5.595 1.00 1.35 H new ATOM 0 HG21 ILE A 61 62.391 2.802 7.161 1.00 1.55 H new ATOM 0 HG22 ILE A 61 63.107 2.363 8.730 1.00 1.55 H new ATOM 0 HG23 ILE A 61 64.146 2.534 7.295 1.00 1.55 H new ATOM 0 HD11 ILE A 61 61.756 0.695 4.103 1.00 1.56 H new ATOM 0 HD12 ILE A 61 60.935 0.183 5.597 1.00 1.56 H new ATOM 0 HD13 ILE A 61 61.433 1.879 5.391 1.00 1.56 H new ATOM 954 N ASP A 62 63.595 -0.840 10.283 1.00 1.09 N ATOM 955 CA ASP A 62 63.539 -0.676 11.764 1.00 1.09 C ATOM 956 C ASP A 62 64.825 -1.208 12.402 1.00 1.11 C ATOM 957 O ASP A 62 64.870 -1.500 13.581 1.00 1.24 O ATOM 958 CB ASP A 62 62.335 -1.508 12.209 1.00 1.22 C ATOM 959 CG ASP A 62 61.900 -1.071 13.607 1.00 1.40 C ATOM 960 OD1 ASP A 62 62.575 -1.431 14.557 1.00 1.91 O ATOM 961 OD2 ASP A 62 60.896 -0.383 13.706 1.00 1.87 O ATOM 0 H ASP A 62 63.282 -1.746 9.934 1.00 1.09 H new ATOM 0 HA ASP A 62 63.445 0.368 12.062 1.00 1.09 H new ATOM 0 HB2 ASP A 62 61.513 -1.382 11.505 1.00 1.22 H new ATOM 0 HB3 ASP A 62 62.593 -2.567 12.212 1.00 1.22 H new ATOM 966 N GLU A 63 65.869 -1.341 11.632 1.00 1.18 N ATOM 967 CA GLU A 63 67.150 -1.860 12.195 1.00 1.31 C ATOM 968 C GLU A 63 68.336 -1.006 11.731 1.00 1.18 C ATOM 969 O GLU A 63 69.359 -0.947 12.384 1.00 1.41 O ATOM 970 CB GLU A 63 67.270 -3.283 11.650 1.00 1.50 C ATOM 971 CG GLU A 63 67.158 -3.258 10.124 1.00 1.93 C ATOM 972 CD GLU A 63 68.242 -4.151 9.517 1.00 1.91 C ATOM 973 OE1 GLU A 63 69.299 -4.257 10.117 1.00 2.33 O ATOM 974 OE2 GLU A 63 67.997 -4.714 8.463 1.00 2.24 O ATOM 0 H GLU A 63 65.892 -1.113 10.638 1.00 1.18 H new ATOM 0 HA GLU A 63 67.157 -1.832 13.285 1.00 1.31 H new ATOM 0 HB2 GLU A 63 68.224 -3.718 11.948 1.00 1.50 H new ATOM 0 HB3 GLU A 63 66.487 -3.912 12.072 1.00 1.50 H new ATOM 0 HG2 GLU A 63 66.172 -3.605 9.816 1.00 1.93 H new ATOM 0 HG3 GLU A 63 67.266 -2.237 9.758 1.00 1.93 H new ATOM 981 N VAL A 64 68.218 -0.350 10.607 1.00 0.93 N ATOM 982 CA VAL A 64 69.351 0.485 10.112 1.00 0.92 C ATOM 983 C VAL A 64 69.025 1.976 10.253 1.00 0.95 C ATOM 984 O VAL A 64 69.899 2.818 10.189 1.00 1.37 O ATOM 985 CB VAL A 64 69.502 0.105 8.639 1.00 0.91 C ATOM 986 CG1 VAL A 64 68.356 0.719 7.833 1.00 1.66 C ATOM 987 CG2 VAL A 64 70.837 0.637 8.111 1.00 1.51 C ATOM 0 H VAL A 64 67.389 -0.356 10.012 1.00 0.93 H new ATOM 0 HA VAL A 64 70.267 0.313 10.678 1.00 0.92 H new ATOM 0 HB VAL A 64 69.476 -0.980 8.539 1.00 0.91 H new ATOM 0 HG11 VAL A 64 68.464 0.448 6.783 1.00 1.66 H new ATOM 0 HG12 VAL A 64 67.404 0.343 8.209 1.00 1.66 H new ATOM 0 HG13 VAL A 64 68.382 1.804 7.932 1.00 1.66 H new ATOM 0 HG21 VAL A 64 70.946 0.367 7.061 1.00 1.51 H new ATOM 0 HG22 VAL A 64 70.861 1.722 8.211 1.00 1.51 H new ATOM 0 HG23 VAL A 64 71.655 0.201 8.685 1.00 1.51 H new ATOM 997 N ASP A 65 67.778 2.311 10.441 1.00 0.96 N ATOM 998 CA ASP A 65 67.407 3.750 10.583 1.00 1.02 C ATOM 999 C ASP A 65 68.278 4.421 11.650 1.00 1.06 C ATOM 1000 O ASP A 65 67.967 4.395 12.825 1.00 1.22 O ATOM 1001 CB ASP A 65 65.940 3.741 11.013 1.00 1.24 C ATOM 1002 CG ASP A 65 65.146 4.715 10.140 1.00 1.68 C ATOM 1003 OD1 ASP A 65 65.482 4.845 8.975 1.00 2.50 O ATOM 1004 OD2 ASP A 65 64.214 5.314 10.651 1.00 1.96 O ATOM 0 H ASP A 65 67.001 1.653 10.502 1.00 0.96 H new ATOM 0 HA ASP A 65 67.556 4.307 9.658 1.00 1.02 H new ATOM 0 HB2 ASP A 65 65.529 2.736 10.921 1.00 1.24 H new ATOM 0 HB3 ASP A 65 65.856 4.025 12.062 1.00 1.24 H new ATOM 1009 N GLU A 66 69.366 5.023 11.252 1.00 1.15 N ATOM 1010 CA GLU A 66 70.254 5.696 12.246 1.00 1.37 C ATOM 1011 C GLU A 66 69.699 7.078 12.602 1.00 1.34 C ATOM 1012 O GLU A 66 70.187 7.743 13.493 1.00 1.62 O ATOM 1013 CB GLU A 66 71.607 5.828 11.544 1.00 1.74 C ATOM 1014 CG GLU A 66 72.728 5.805 12.587 1.00 1.95 C ATOM 1015 CD GLU A 66 74.043 5.412 11.914 1.00 2.73 C ATOM 1016 OE1 GLU A 66 74.062 5.323 10.697 1.00 3.39 O ATOM 1017 OE2 GLU A 66 75.012 5.206 12.627 1.00 3.12 O ATOM 0 H GLU A 66 69.679 5.078 10.283 1.00 1.15 H new ATOM 0 HA GLU A 66 70.330 5.134 13.177 1.00 1.37 H new ATOM 0 HB2 GLU A 66 71.741 5.013 10.833 1.00 1.74 H new ATOM 0 HB3 GLU A 66 71.644 6.757 10.975 1.00 1.74 H new ATOM 0 HG2 GLU A 66 72.825 6.785 13.054 1.00 1.95 H new ATOM 0 HG3 GLU A 66 72.487 5.097 13.380 1.00 1.95 H new ATOM 1024 N ASP A 67 68.680 7.513 11.911 1.00 1.42 N ATOM 1025 CA ASP A 67 68.094 8.851 12.209 1.00 1.67 C ATOM 1026 C ASP A 67 66.623 8.705 12.609 1.00 1.70 C ATOM 1027 O ASP A 67 65.947 9.676 12.891 1.00 2.12 O ATOM 1028 CB ASP A 67 68.220 9.636 10.903 1.00 2.50 C ATOM 1029 CG ASP A 67 67.656 8.803 9.750 1.00 3.17 C ATOM 1030 OD1 ASP A 67 67.112 7.746 10.021 1.00 3.45 O ATOM 1031 OD2 ASP A 67 67.778 9.237 8.616 1.00 3.83 O ATOM 0 H ASP A 67 68.229 7.000 11.154 1.00 1.42 H new ATOM 0 HA ASP A 67 68.600 9.351 13.035 1.00 1.67 H new ATOM 0 HB2 ASP A 67 67.681 10.580 10.981 1.00 2.50 H new ATOM 0 HB3 ASP A 67 69.265 9.880 10.712 1.00 2.50 H new ATOM 1036 N GLY A 68 66.123 7.501 12.639 1.00 1.77 N ATOM 1037 CA GLY A 68 64.697 7.294 13.022 1.00 2.43 C ATOM 1038 C GLY A 68 63.819 8.310 12.290 1.00 2.01 C ATOM 1039 O GLY A 68 62.872 8.836 12.840 1.00 2.65 O ATOM 0 H GLY A 68 66.640 6.651 12.415 1.00 1.77 H new ATOM 0 HA2 GLY A 68 64.385 6.280 12.770 1.00 2.43 H new ATOM 0 HA3 GLY A 68 64.579 7.405 14.100 1.00 2.43 H new ATOM 1043 N SER A 69 64.125 8.590 11.053 1.00 1.59 N ATOM 1044 CA SER A 69 63.306 9.573 10.288 1.00 1.99 C ATOM 1045 C SER A 69 62.110 8.872 9.638 1.00 1.42 C ATOM 1046 O SER A 69 61.184 9.507 9.173 1.00 1.97 O ATOM 1047 CB SER A 69 64.249 10.126 9.220 1.00 2.89 C ATOM 1048 OG SER A 69 64.599 9.085 8.318 1.00 3.53 O ATOM 0 H SER A 69 64.906 8.181 10.539 1.00 1.59 H new ATOM 0 HA SER A 69 62.904 10.361 10.925 1.00 1.99 H new ATOM 0 HB2 SER A 69 63.768 10.943 8.682 1.00 2.89 H new ATOM 0 HB3 SER A 69 65.145 10.535 9.686 1.00 2.89 H new ATOM 0 HG SER A 69 64.224 9.279 7.434 1.00 3.53 H new ATOM 1054 N GLY A 70 62.122 7.568 9.602 1.00 1.23 N ATOM 1055 CA GLY A 70 60.984 6.829 8.983 1.00 1.51 C ATOM 1056 C GLY A 70 61.189 6.749 7.469 1.00 1.28 C ATOM 1057 O GLY A 70 60.457 6.078 6.770 1.00 1.42 O ATOM 0 H GLY A 70 62.870 6.982 9.974 1.00 1.23 H new ATOM 0 HA2 GLY A 70 60.916 5.826 9.405 1.00 1.51 H new ATOM 0 HA3 GLY A 70 60.044 7.334 9.207 1.00 1.51 H new ATOM 1061 N THR A 71 62.181 7.426 6.956 1.00 1.12 N ATOM 1062 CA THR A 71 62.430 7.385 5.486 1.00 0.98 C ATOM 1063 C THR A 71 63.802 6.768 5.200 1.00 0.88 C ATOM 1064 O THR A 71 64.675 6.756 6.045 1.00 0.92 O ATOM 1065 CB THR A 71 62.394 8.847 5.035 1.00 1.11 C ATOM 1066 OG1 THR A 71 63.009 9.660 6.023 1.00 1.83 O ATOM 1067 CG2 THR A 71 60.941 9.286 4.841 1.00 1.34 C ATOM 0 H THR A 71 62.829 8.005 7.490 1.00 1.12 H new ATOM 0 HA THR A 71 61.693 6.779 4.959 1.00 0.98 H new ATOM 0 HB THR A 71 62.932 8.951 4.093 1.00 1.11 H new ATOM 0 HG1 THR A 71 62.988 10.597 5.735 1.00 1.83 H new ATOM 0 HG21 THR A 71 60.915 10.327 4.520 1.00 1.34 H new ATOM 0 HG22 THR A 71 60.470 8.661 4.083 1.00 1.34 H new ATOM 0 HG23 THR A 71 60.401 9.183 5.782 1.00 1.34 H new ATOM 1075 N VAL A 72 63.996 6.253 4.017 1.00 0.83 N ATOM 1076 CA VAL A 72 65.307 5.634 3.679 1.00 0.76 C ATOM 1077 C VAL A 72 66.057 6.497 2.660 1.00 0.68 C ATOM 1078 O VAL A 72 65.608 6.693 1.549 1.00 0.72 O ATOM 1079 CB VAL A 72 64.955 4.276 3.074 1.00 0.79 C ATOM 1080 CG1 VAL A 72 66.210 3.407 3.009 1.00 0.87 C ATOM 1081 CG2 VAL A 72 63.902 3.589 3.945 1.00 1.02 C ATOM 0 H VAL A 72 63.302 6.235 3.270 1.00 0.83 H new ATOM 0 HA VAL A 72 65.956 5.540 4.550 1.00 0.76 H new ATOM 0 HB VAL A 72 64.559 4.417 2.068 1.00 0.79 H new ATOM 0 HG11 VAL A 72 65.960 2.438 2.577 1.00 0.87 H new ATOM 0 HG12 VAL A 72 66.960 3.897 2.389 1.00 0.87 H new ATOM 0 HG13 VAL A 72 66.607 3.265 4.014 1.00 0.87 H new ATOM 0 HG21 VAL A 72 63.650 2.620 3.515 1.00 1.02 H new ATOM 0 HG22 VAL A 72 64.298 3.447 4.951 1.00 1.02 H new ATOM 0 HG23 VAL A 72 63.007 4.209 3.991 1.00 1.02 H new ATOM 1091 N ASP A 73 67.198 7.011 3.032 1.00 0.72 N ATOM 1092 CA ASP A 73 67.979 7.858 2.084 1.00 0.76 C ATOM 1093 C ASP A 73 68.952 6.987 1.283 1.00 0.83 C ATOM 1094 O ASP A 73 69.098 5.809 1.540 1.00 1.49 O ATOM 1095 CB ASP A 73 68.742 8.842 2.972 1.00 0.98 C ATOM 1096 CG ASP A 73 69.046 10.116 2.182 1.00 1.30 C ATOM 1097 OD1 ASP A 73 68.372 10.350 1.193 1.00 1.89 O ATOM 1098 OD2 ASP A 73 69.946 10.836 2.581 1.00 1.99 O ATOM 0 H ASP A 73 67.623 6.882 3.950 1.00 0.72 H new ATOM 0 HA ASP A 73 67.343 8.371 1.362 1.00 0.76 H new ATOM 0 HB2 ASP A 73 68.152 9.082 3.856 1.00 0.98 H new ATOM 0 HB3 ASP A 73 69.670 8.388 3.321 1.00 0.98 H new ATOM 1103 N PHE A 74 69.616 7.555 0.314 1.00 0.67 N ATOM 1104 CA PHE A 74 70.574 6.751 -0.497 1.00 0.64 C ATOM 1105 C PHE A 74 71.552 6.012 0.421 1.00 0.73 C ATOM 1106 O PHE A 74 71.971 4.908 0.137 1.00 0.87 O ATOM 1107 CB PHE A 74 71.313 7.769 -1.367 1.00 0.79 C ATOM 1108 CG PHE A 74 72.356 7.057 -2.195 1.00 0.86 C ATOM 1109 CD1 PHE A 74 71.967 6.288 -3.299 1.00 1.33 C ATOM 1110 CD2 PHE A 74 73.710 7.165 -1.858 1.00 1.68 C ATOM 1111 CE1 PHE A 74 72.934 5.626 -4.065 1.00 1.45 C ATOM 1112 CE2 PHE A 74 74.676 6.502 -2.624 1.00 1.78 C ATOM 1113 CZ PHE A 74 74.288 5.732 -3.728 1.00 1.20 C ATOM 0 H PHE A 74 69.537 8.537 0.049 1.00 0.67 H new ATOM 0 HA PHE A 74 70.072 5.994 -1.099 1.00 0.64 H new ATOM 0 HB2 PHE A 74 70.609 8.288 -2.017 1.00 0.79 H new ATOM 0 HB3 PHE A 74 71.785 8.526 -0.740 1.00 0.79 H new ATOM 0 HD1 PHE A 74 70.922 6.206 -3.559 1.00 1.33 H new ATOM 0 HD2 PHE A 74 74.009 7.759 -1.007 1.00 1.68 H new ATOM 0 HE1 PHE A 74 72.635 5.033 -4.917 1.00 1.45 H new ATOM 0 HE2 PHE A 74 75.721 6.584 -2.364 1.00 1.78 H new ATOM 0 HZ PHE A 74 75.033 5.220 -4.319 1.00 1.20 H new ATOM 1123 N ASP A 75 71.915 6.612 1.523 1.00 0.94 N ATOM 1124 CA ASP A 75 72.863 5.941 2.459 1.00 1.11 C ATOM 1125 C ASP A 75 72.161 4.790 3.184 1.00 0.90 C ATOM 1126 O ASP A 75 72.663 3.685 3.245 1.00 0.94 O ATOM 1127 CB ASP A 75 73.278 7.029 3.450 1.00 1.45 C ATOM 1128 CG ASP A 75 73.772 8.257 2.682 1.00 2.16 C ATOM 1129 OD1 ASP A 75 74.031 8.126 1.498 1.00 2.78 O ATOM 1130 OD2 ASP A 75 73.880 9.308 3.293 1.00 2.66 O ATOM 0 H ASP A 75 71.597 7.536 1.815 1.00 0.94 H new ATOM 0 HA ASP A 75 73.722 5.513 1.943 1.00 1.11 H new ATOM 0 HB2 ASP A 75 72.434 7.299 4.085 1.00 1.45 H new ATOM 0 HB3 ASP A 75 74.064 6.657 4.107 1.00 1.45 H new ATOM 1135 N GLU A 76 71.000 5.036 3.729 1.00 0.81 N ATOM 1136 CA GLU A 76 70.269 3.951 4.445 1.00 0.76 C ATOM 1137 C GLU A 76 69.680 2.966 3.431 1.00 0.62 C ATOM 1138 O GLU A 76 69.643 1.773 3.658 1.00 0.61 O ATOM 1139 CB GLU A 76 69.151 4.660 5.212 1.00 0.93 C ATOM 1140 CG GLU A 76 69.755 5.711 6.144 1.00 1.09 C ATOM 1141 CD GLU A 76 68.701 6.155 7.160 1.00 1.59 C ATOM 1142 OE1 GLU A 76 68.198 5.302 7.873 1.00 2.25 O ATOM 1143 OE2 GLU A 76 68.415 7.340 7.209 1.00 1.93 O ATOM 0 H GLU A 76 70.527 5.939 3.710 1.00 0.81 H new ATOM 0 HA GLU A 76 70.918 3.382 5.111 1.00 0.76 H new ATOM 0 HB2 GLU A 76 68.460 5.133 4.514 1.00 0.93 H new ATOM 0 HB3 GLU A 76 68.576 3.936 5.789 1.00 0.93 H new ATOM 0 HG2 GLU A 76 70.623 5.300 6.660 1.00 1.09 H new ATOM 0 HG3 GLU A 76 70.103 6.568 5.567 1.00 1.09 H new ATOM 1150 N PHE A 77 69.224 3.461 2.313 1.00 0.59 N ATOM 1151 CA PHE A 77 68.639 2.561 1.280 1.00 0.57 C ATOM 1152 C PHE A 77 69.650 1.479 0.891 1.00 0.59 C ATOM 1153 O PHE A 77 69.300 0.334 0.679 1.00 0.71 O ATOM 1154 CB PHE A 77 68.345 3.476 0.090 1.00 0.62 C ATOM 1155 CG PHE A 77 67.573 2.715 -0.961 1.00 0.72 C ATOM 1156 CD1 PHE A 77 66.449 1.965 -0.597 1.00 1.42 C ATOM 1157 CD2 PHE A 77 67.980 2.763 -2.299 1.00 1.51 C ATOM 1158 CE1 PHE A 77 65.731 1.262 -1.573 1.00 1.60 C ATOM 1159 CE2 PHE A 77 67.263 2.061 -3.274 1.00 1.76 C ATOM 1160 CZ PHE A 77 66.139 1.310 -2.911 1.00 1.37 C ATOM 0 H PHE A 77 69.232 4.452 2.070 1.00 0.59 H new ATOM 0 HA PHE A 77 67.745 2.046 1.632 1.00 0.57 H new ATOM 0 HB2 PHE A 77 67.772 4.343 0.419 1.00 0.62 H new ATOM 0 HB3 PHE A 77 69.278 3.851 -0.331 1.00 0.62 H new ATOM 0 HD1 PHE A 77 66.135 1.928 0.436 1.00 1.42 H new ATOM 0 HD2 PHE A 77 68.848 3.342 -2.579 1.00 1.51 H new ATOM 0 HE1 PHE A 77 64.863 0.683 -1.293 1.00 1.60 H new ATOM 0 HE2 PHE A 77 67.577 2.099 -4.307 1.00 1.76 H new ATOM 0 HZ PHE A 77 65.586 0.767 -3.664 1.00 1.37 H new ATOM 1170 N LEU A 78 70.902 1.833 0.795 1.00 0.57 N ATOM 1171 CA LEU A 78 71.940 0.829 0.417 1.00 0.62 C ATOM 1172 C LEU A 78 72.229 -0.108 1.595 1.00 0.61 C ATOM 1173 O LEU A 78 72.275 -1.313 1.444 1.00 0.68 O ATOM 1174 CB LEU A 78 73.181 1.655 0.077 1.00 0.66 C ATOM 1175 CG LEU A 78 73.116 2.102 -1.385 1.00 0.73 C ATOM 1176 CD1 LEU A 78 74.318 2.996 -1.695 1.00 1.10 C ATOM 1177 CD2 LEU A 78 73.146 0.873 -2.296 1.00 1.34 C ATOM 0 H LEU A 78 71.253 2.776 0.962 1.00 0.57 H new ATOM 0 HA LEU A 78 71.622 0.202 -0.416 1.00 0.62 H new ATOM 0 HB2 LEU A 78 73.242 2.525 0.731 1.00 0.66 H new ATOM 0 HB3 LEU A 78 74.081 1.064 0.247 1.00 0.66 H new ATOM 0 HG LEU A 78 72.194 2.658 -1.556 1.00 0.73 H new ATOM 0 HD11 LEU A 78 74.274 3.316 -2.736 1.00 1.10 H new ATOM 0 HD12 LEU A 78 74.298 3.871 -1.045 1.00 1.10 H new ATOM 0 HD13 LEU A 78 75.239 2.439 -1.525 1.00 1.10 H new ATOM 0 HD21 LEU A 78 73.100 1.191 -3.338 1.00 1.34 H new ATOM 0 HD22 LEU A 78 74.068 0.317 -2.127 1.00 1.34 H new ATOM 0 HD23 LEU A 78 72.291 0.234 -2.073 1.00 1.34 H new ATOM 1189 N VAL A 79 72.433 0.435 2.764 1.00 0.64 N ATOM 1190 CA VAL A 79 72.728 -0.426 3.947 1.00 0.68 C ATOM 1191 C VAL A 79 71.685 -1.539 4.072 1.00 0.78 C ATOM 1192 O VAL A 79 72.011 -2.709 4.102 1.00 0.92 O ATOM 1193 CB VAL A 79 72.654 0.513 5.150 1.00 0.73 C ATOM 1194 CG1 VAL A 79 73.122 -0.226 6.406 1.00 1.15 C ATOM 1195 CG2 VAL A 79 73.556 1.727 4.909 1.00 0.91 C ATOM 0 H VAL A 79 72.408 1.437 2.952 1.00 0.64 H new ATOM 0 HA VAL A 79 73.700 -0.912 3.867 1.00 0.68 H new ATOM 0 HB VAL A 79 71.625 0.845 5.285 1.00 0.73 H new ATOM 0 HG11 VAL A 79 73.069 0.445 7.264 1.00 1.15 H new ATOM 0 HG12 VAL A 79 72.480 -1.090 6.580 1.00 1.15 H new ATOM 0 HG13 VAL A 79 74.151 -0.560 6.270 1.00 1.15 H new ATOM 0 HG21 VAL A 79 73.502 2.396 5.768 1.00 0.91 H new ATOM 0 HG22 VAL A 79 74.585 1.394 4.772 1.00 0.91 H new ATOM 0 HG23 VAL A 79 73.223 2.256 4.016 1.00 0.91 H new ATOM 1205 N MET A 80 70.430 -1.187 4.148 1.00 0.82 N ATOM 1206 CA MET A 80 69.373 -2.228 4.277 1.00 0.93 C ATOM 1207 C MET A 80 69.616 -3.345 3.261 1.00 0.92 C ATOM 1208 O MET A 80 69.549 -4.517 3.579 1.00 0.99 O ATOM 1209 CB MET A 80 68.060 -1.504 3.975 1.00 1.04 C ATOM 1210 CG MET A 80 67.276 -1.310 5.274 1.00 1.05 C ATOM 1211 SD MET A 80 66.371 0.256 5.204 1.00 1.64 S ATOM 1212 CE MET A 80 65.608 0.002 3.584 1.00 1.27 C ATOM 0 H MET A 80 70.092 -0.225 4.126 1.00 0.82 H new ATOM 0 HA MET A 80 69.362 -2.688 5.265 1.00 0.93 H new ATOM 0 HB2 MET A 80 68.263 -0.538 3.512 1.00 1.04 H new ATOM 0 HB3 MET A 80 67.469 -2.081 3.263 1.00 1.04 H new ATOM 0 HG2 MET A 80 66.582 -2.138 5.419 1.00 1.05 H new ATOM 0 HG3 MET A 80 67.956 -1.312 6.126 1.00 1.05 H new ATOM 0 HE1 MET A 80 64.712 0.618 3.503 1.00 1.27 H new ATOM 0 HE2 MET A 80 66.313 0.283 2.802 1.00 1.27 H new ATOM 0 HE3 MET A 80 65.338 -1.048 3.469 1.00 1.27 H new ATOM 1222 N MET A 81 69.902 -2.989 2.041 1.00 0.86 N ATOM 1223 CA MET A 81 70.155 -4.023 1.000 1.00 0.88 C ATOM 1224 C MET A 81 71.409 -4.830 1.348 1.00 0.90 C ATOM 1225 O MET A 81 71.436 -6.039 1.226 1.00 1.04 O ATOM 1226 CB MET A 81 70.369 -3.227 -0.288 1.00 0.86 C ATOM 1227 CG MET A 81 69.071 -3.203 -1.097 1.00 0.97 C ATOM 1228 SD MET A 81 69.390 -2.484 -2.727 1.00 1.31 S ATOM 1229 CE MET A 81 68.046 -1.271 -2.706 1.00 0.93 C ATOM 0 H MET A 81 69.972 -2.024 1.719 1.00 0.86 H new ATOM 0 HA MET A 81 69.336 -4.737 0.913 1.00 0.88 H new ATOM 0 HB2 MET A 81 70.681 -2.210 -0.051 1.00 0.86 H new ATOM 0 HB3 MET A 81 71.168 -3.677 -0.877 1.00 0.86 H new ATOM 0 HG2 MET A 81 68.678 -4.214 -1.204 1.00 0.97 H new ATOM 0 HG3 MET A 81 68.314 -2.620 -0.573 1.00 0.97 H new ATOM 0 HE1 MET A 81 67.998 -0.764 -3.670 1.00 0.93 H new ATOM 0 HE2 MET A 81 67.100 -1.779 -2.516 1.00 0.93 H new ATOM 0 HE3 MET A 81 68.229 -0.539 -1.919 1.00 0.93 H new ATOM 1239 N VAL A 82 72.451 -4.169 1.778 1.00 0.81 N ATOM 1240 CA VAL A 82 73.701 -4.899 2.130 1.00 0.87 C ATOM 1241 C VAL A 82 73.445 -5.844 3.312 1.00 0.93 C ATOM 1242 O VAL A 82 74.014 -6.913 3.400 1.00 1.06 O ATOM 1243 CB VAL A 82 74.718 -3.791 2.476 1.00 0.86 C ATOM 1244 CG1 VAL A 82 74.912 -3.666 3.993 1.00 1.12 C ATOM 1245 CG2 VAL A 82 76.062 -4.120 1.824 1.00 1.38 C ATOM 0 H VAL A 82 72.489 -3.157 1.900 1.00 0.81 H new ATOM 0 HA VAL A 82 74.071 -5.530 1.322 1.00 0.87 H new ATOM 0 HB VAL A 82 74.333 -2.843 2.100 1.00 0.86 H new ATOM 0 HG11 VAL A 82 75.634 -2.877 4.204 1.00 1.12 H new ATOM 0 HG12 VAL A 82 73.959 -3.421 4.463 1.00 1.12 H new ATOM 0 HG13 VAL A 82 75.280 -4.611 4.392 1.00 1.12 H new ATOM 0 HG21 VAL A 82 76.784 -3.340 2.065 1.00 1.38 H new ATOM 0 HG22 VAL A 82 76.423 -5.078 2.199 1.00 1.38 H new ATOM 0 HG23 VAL A 82 75.938 -4.177 0.743 1.00 1.38 H new ATOM 1255 N ARG A 83 72.588 -5.455 4.217 1.00 0.92 N ATOM 1256 CA ARG A 83 72.291 -6.330 5.387 1.00 1.06 C ATOM 1257 C ARG A 83 71.496 -7.556 4.935 1.00 1.17 C ATOM 1258 O ARG A 83 71.587 -8.619 5.520 1.00 1.35 O ATOM 1259 CB ARG A 83 71.452 -5.463 6.327 1.00 1.12 C ATOM 1260 CG ARG A 83 72.341 -4.397 6.969 1.00 1.21 C ATOM 1261 CD ARG A 83 71.519 -3.582 7.972 1.00 1.42 C ATOM 1262 NE ARG A 83 72.503 -3.127 8.993 1.00 1.54 N ATOM 1263 CZ ARG A 83 72.626 -3.779 10.119 1.00 1.90 C ATOM 1264 NH1 ARG A 83 73.194 -4.953 10.133 1.00 1.93 N ATOM 1265 NH2 ARG A 83 72.181 -3.254 11.227 1.00 2.73 N ATOM 0 H ARG A 83 72.081 -4.570 4.197 1.00 0.92 H new ATOM 0 HA ARG A 83 73.196 -6.697 5.872 1.00 1.06 H new ATOM 0 HB2 ARG A 83 70.640 -4.990 5.775 1.00 1.12 H new ATOM 0 HB3 ARG A 83 70.994 -6.082 7.098 1.00 1.12 H new ATOM 0 HG2 ARG A 83 73.186 -4.868 7.472 1.00 1.21 H new ATOM 0 HG3 ARG A 83 72.752 -3.741 6.202 1.00 1.21 H new ATOM 0 HD2 ARG A 83 71.032 -2.736 7.488 1.00 1.42 H new ATOM 0 HD3 ARG A 83 70.733 -4.187 8.423 1.00 1.42 H new ATOM 0 HE ARG A 83 73.081 -2.306 8.813 1.00 1.54 H new ATOM 0 HH11 ARG A 83 73.542 -5.362 9.266 1.00 1.93 H new ATOM 0 HH12 ARG A 83 73.290 -5.462 11.011 1.00 1.93 H new ATOM 0 HH21 ARG A 83 71.738 -2.336 11.214 1.00 2.73 H new ATOM 0 HH22 ARG A 83 72.276 -3.762 12.106 1.00 2.73 H new ATOM 1279 N CYS A 84 70.718 -7.417 3.898 1.00 1.21 N ATOM 1280 CA CYS A 84 69.916 -8.572 3.404 1.00 1.46 C ATOM 1281 C CYS A 84 70.549 -9.150 2.136 1.00 1.52 C ATOM 1282 O CYS A 84 70.091 -10.138 1.597 1.00 1.97 O ATOM 1283 CB CYS A 84 68.534 -7.992 3.099 1.00 1.72 C ATOM 1284 SG CYS A 84 67.349 -9.340 2.872 1.00 2.58 S ATOM 0 H CYS A 84 70.602 -6.552 3.370 1.00 1.21 H new ATOM 0 HA CYS A 84 69.866 -9.383 4.131 1.00 1.46 H new ATOM 0 HB2 CYS A 84 68.212 -7.344 3.914 1.00 1.72 H new ATOM 0 HB3 CYS A 84 68.577 -7.376 2.201 1.00 1.72 H new ATOM 0 HG CYS A 84 67.920 -10.317 2.232 1.00 2.58 H new ATOM 1290 N MET A 85 71.598 -8.540 1.654 1.00 1.31 N ATOM 1291 CA MET A 85 72.258 -9.057 0.421 1.00 1.51 C ATOM 1292 C MET A 85 72.740 -10.493 0.640 1.00 1.66 C ATOM 1293 O MET A 85 72.868 -11.264 -0.290 1.00 2.46 O ATOM 1294 CB MET A 85 73.447 -8.123 0.187 1.00 1.47 C ATOM 1295 CG MET A 85 73.144 -7.197 -0.991 1.00 1.57 C ATOM 1296 SD MET A 85 74.529 -6.056 -1.233 1.00 1.89 S ATOM 1297 CE MET A 85 73.546 -4.562 -1.508 1.00 1.57 C ATOM 0 H MET A 85 72.026 -7.708 2.060 1.00 1.31 H new ATOM 0 HA MET A 85 71.580 -9.077 -0.432 1.00 1.51 H new ATOM 0 HB2 MET A 85 73.644 -7.536 1.084 1.00 1.47 H new ATOM 0 HB3 MET A 85 74.346 -8.705 -0.016 1.00 1.47 H new ATOM 0 HG2 MET A 85 72.979 -7.783 -1.895 1.00 1.57 H new ATOM 0 HG3 MET A 85 72.227 -6.638 -0.802 1.00 1.57 H new ATOM 0 HE1 MET A 85 74.055 -3.919 -2.226 1.00 1.57 H new ATOM 0 HE2 MET A 85 72.566 -4.838 -1.899 1.00 1.57 H new ATOM 0 HE3 MET A 85 73.424 -4.028 -0.565 1.00 1.57 H new