USER MOD reduce.3.24.130724 H: found=0, std=0, add=696, rem=0, adj=27 USER MOD reduce.3.24.130724 removed 697 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 79 TYR OH : rot 100:sc= 0.0227 USER MOD Set 1.2: A 94 ASN : amide:sc= -7.27! C(o=-8.7!,f=-8.4!) USER MOD Set 1.3: A 97 THR OG1 : rot -177:sc= -1.41 USER MOD Set 2.1: A 89 TYR OH : rot 14:sc= 1.1 USER MOD Set 2.2: A 92 THR OG1 : rot 72:sc= 1.12 USER MOD Set 3.1: A 20 GLN : amide:sc= -1.12 X(o=0.08,f=0.064) USER MOD Set 3.2: A 88 THR OG1 : rot 69:sc= 1.2 USER MOD Set 4.1: A 24 SER OG : rot -108:sc= 1.38 USER MOD Set 4.2: A 28 TYR OH : rot -178:sc= 1.21 USER MOD Set 4.3: A 81 ASN : amide:sc= -2.13 K(o=1.3,f=-1.3!) USER MOD Set 4.4: A 83 TYR OH : rot 3:sc= 0.872 USER MOD Set 5.1: A 75 ASN :FLIP amide:sc= -0.727 F(o=-3.6,f=-0.87) USER MOD Set 5.2: A 77 ASN : amide:sc= -0.141 K(o=-0.87,f=-2!) USER MOD Set 6.1: A 29 ASN : amide:sc= -16.4! C(o=-20!,f=-21!) USER MOD Set 6.2: A 72 ASN : amide:sc= -3.35 K(o=-20,f=-21!) USER MOD Set 7.1: A 9 ASN : amide:sc= 0.194 X(o=1.9,f=1.4) USER MOD Set 7.2: A 66 TYR OH : rot 19:sc= 1.66 USER MOD Single : A 10 MET CE :methyl -162:sc= 0 (180deg=-0.909) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -148:sc= 1.24 USER MOD Single : A 22 SER OG : rot -36:sc= 0.494 USER MOD Single : A 30 GLN : amide:sc= -0.227 K(o=-0.23,f=-0.94) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 95:sc= 1.31 USER MOD Single : A 37 ASN :FLIP amide:sc= -0.28 F(o=-4.3!,f=-0.28) USER MOD Single : A 38 ASN : amide:sc= 1.05 K(o=1,f=-4.7!) USER MOD Single : A 39 SER OG : rot 180:sc= 0.0363 USER MOD Single : A 50 GLN :FLIP amide:sc=-0.00544 F(o=-1.9,f=-0.0054) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot -78:sc= -0.163 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 GLN : amide:sc= -0.056 K(o=-0.056,f=-1.1) USER MOD Single : A 80 TYR OH : rot 56:sc= -1.63! USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 95 CYS SG : rot -83:sc= -3.31! USER MOD Single : A 96 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 106 N VAL A 8 -9.536 6.034 -0.347 1.00 0.30 N ATOM 107 CA VAL A 8 -8.110 6.107 -0.045 1.00 0.24 C ATOM 108 C VAL A 8 -7.836 6.051 1.460 1.00 0.19 C ATOM 109 O VAL A 8 -7.606 7.073 2.110 1.00 0.28 O ATOM 110 CB VAL A 8 -7.447 7.366 -0.626 1.00 0.32 C ATOM 111 CG1 VAL A 8 -5.946 7.353 -0.366 1.00 0.31 C ATOM 112 CG2 VAL A 8 -7.737 7.490 -2.115 1.00 0.45 C ATOM 0 HA VAL A 8 -7.671 5.230 -0.522 1.00 0.24 H new ATOM 0 HB VAL A 8 -7.871 8.236 -0.125 1.00 0.32 H new ATOM 0 HG11 VAL A 8 -5.496 8.253 -0.785 1.00 0.31 H new ATOM 0 HG12 VAL A 8 -5.763 7.323 0.708 1.00 0.31 H new ATOM 0 HG13 VAL A 8 -5.503 6.474 -0.834 1.00 0.31 H new ATOM 0 HG21 VAL A 8 -7.258 8.388 -2.505 1.00 0.45 H new ATOM 0 HG22 VAL A 8 -7.347 6.615 -2.636 1.00 0.45 H new ATOM 0 HG23 VAL A 8 -8.814 7.556 -2.272 1.00 0.45 H new ATOM 122 N ASN A 9 -7.878 4.856 2.005 1.00 0.15 N ATOM 123 CA ASN A 9 -7.527 4.645 3.398 1.00 0.22 C ATOM 124 C ASN A 9 -6.853 3.295 3.586 1.00 0.16 C ATOM 125 O ASN A 9 -6.455 2.668 2.608 1.00 0.15 O ATOM 126 CB ASN A 9 -8.747 4.815 4.322 1.00 0.41 C ATOM 127 CG ASN A 9 -10.054 4.216 3.816 1.00 0.42 C ATOM 128 OD1 ASN A 9 -11.119 4.783 4.044 1.00 1.41 O ATOM 129 ND2 ASN A 9 -10.009 3.073 3.164 1.00 0.96 N ATOM 0 H ASN A 9 -8.152 4.010 1.505 1.00 0.15 H new ATOM 0 HA ASN A 9 -6.809 5.413 3.684 1.00 0.22 H new ATOM 0 HB2 ASN A 9 -8.513 4.365 5.287 1.00 0.41 H new ATOM 0 HB3 ASN A 9 -8.901 5.880 4.496 1.00 0.41 H new ATOM 0 HD21 ASN A 9 -10.872 2.639 2.836 1.00 0.96 H new ATOM 0 HD22 ASN A 9 -9.112 2.622 2.987 1.00 0.96 H new ATOM 136 N MET A 10 -6.680 2.867 4.826 1.00 0.15 N ATOM 137 CA MET A 10 -6.066 1.569 5.100 1.00 0.12 C ATOM 138 C MET A 10 -7.109 0.454 5.155 1.00 0.08 C ATOM 139 O MET A 10 -6.784 -0.729 5.148 1.00 0.09 O ATOM 140 CB MET A 10 -5.237 1.632 6.373 1.00 0.18 C ATOM 141 CG MET A 10 -3.930 2.394 6.194 1.00 0.39 C ATOM 142 SD MET A 10 -4.149 4.172 5.988 1.00 0.89 S ATOM 143 CE MET A 10 -2.514 4.629 5.421 1.00 0.24 C ATOM 0 H MET A 10 -6.953 3.392 5.657 1.00 0.15 H new ATOM 0 HA MET A 10 -5.395 1.329 4.275 1.00 0.12 H new ATOM 0 HB2 MET A 10 -5.824 2.107 7.159 1.00 0.18 H new ATOM 0 HB3 MET A 10 -5.017 0.618 6.708 1.00 0.18 H new ATOM 0 HG2 MET A 10 -3.293 2.213 7.060 1.00 0.39 H new ATOM 0 HG3 MET A 10 -3.405 1.998 5.324 1.00 0.39 H new ATOM 0 HE1 MET A 10 -2.371 5.702 5.549 1.00 0.24 H new ATOM 0 HE2 MET A 10 -1.764 4.092 6.002 1.00 0.24 H new ATOM 0 HE3 MET A 10 -2.409 4.372 4.367 1.00 0.24 H new ATOM 153 N GLY A 11 -8.344 0.898 5.187 1.00 0.10 N ATOM 154 CA GLY A 11 -9.562 0.081 5.098 1.00 0.10 C ATOM 155 C GLY A 11 -9.804 -0.900 6.235 1.00 0.08 C ATOM 156 O GLY A 11 -10.947 -1.072 6.662 1.00 0.10 O ATOM 0 H GLY A 11 -8.552 1.892 5.281 1.00 0.10 H new ATOM 0 HA2 GLY A 11 -10.419 0.752 5.037 1.00 0.10 H new ATOM 0 HA3 GLY A 11 -9.529 -0.480 4.164 1.00 0.10 H new ATOM 160 N LEU A 12 -8.761 -1.509 6.757 1.00 0.07 N ATOM 161 CA LEU A 12 -8.851 -2.258 7.984 1.00 0.07 C ATOM 162 C LEU A 12 -7.880 -1.690 8.987 1.00 0.08 C ATOM 163 O LEU A 12 -7.065 -0.821 8.666 1.00 0.09 O ATOM 164 CB LEU A 12 -8.599 -3.744 7.763 1.00 0.08 C ATOM 165 CG LEU A 12 -9.536 -4.447 6.774 1.00 0.08 C ATOM 166 CD1 LEU A 12 -9.215 -5.922 6.700 1.00 0.09 C ATOM 167 CD2 LEU A 12 -11.001 -4.255 7.132 1.00 0.11 C ATOM 0 H LEU A 12 -7.830 -1.497 6.341 1.00 0.07 H new ATOM 0 HA LEU A 12 -9.866 -2.166 8.370 1.00 0.07 H new ATOM 0 HB2 LEU A 12 -7.574 -3.870 7.414 1.00 0.08 H new ATOM 0 HB3 LEU A 12 -8.672 -4.251 8.725 1.00 0.08 H new ATOM 0 HG LEU A 12 -9.372 -3.988 5.799 1.00 0.08 H new ATOM 0 HD11 LEU A 12 -9.889 -6.406 5.994 1.00 0.09 H new ATOM 0 HD12 LEU A 12 -8.185 -6.054 6.368 1.00 0.09 H new ATOM 0 HD13 LEU A 12 -9.339 -6.371 7.685 1.00 0.09 H new ATOM 0 HD21 LEU A 12 -11.625 -4.771 6.402 1.00 0.11 H new ATOM 0 HD22 LEU A 12 -11.190 -4.664 8.125 1.00 0.11 H new ATOM 0 HD23 LEU A 12 -11.241 -3.192 7.126 1.00 0.11 H new ATOM 179 N SER A 13 -7.977 -2.175 10.194 1.00 0.10 N ATOM 180 CA SER A 13 -7.103 -1.780 11.251 1.00 0.12 C ATOM 181 C SER A 13 -6.013 -2.824 11.464 1.00 0.13 C ATOM 182 O SER A 13 -6.290 -3.955 11.865 1.00 0.16 O ATOM 183 CB SER A 13 -7.961 -1.600 12.482 1.00 0.15 C ATOM 184 OG SER A 13 -8.714 -0.398 12.402 1.00 1.20 O ATOM 0 H SER A 13 -8.676 -2.865 10.469 1.00 0.10 H new ATOM 0 HA SER A 13 -6.589 -0.848 11.015 1.00 0.12 H new ATOM 0 HB2 SER A 13 -8.635 -2.450 12.588 1.00 0.15 H new ATOM 0 HB3 SER A 13 -7.330 -1.580 13.371 1.00 0.15 H new ATOM 0 HG SER A 13 -9.263 -0.302 13.208 1.00 1.20 H new ATOM 190 N SER A 14 -4.770 -2.441 11.181 1.00 0.13 N ATOM 191 CA SER A 14 -3.628 -3.334 11.329 1.00 0.14 C ATOM 192 C SER A 14 -3.219 -3.463 12.799 1.00 0.17 C ATOM 193 O SER A 14 -2.057 -3.716 13.118 1.00 0.19 O ATOM 194 CB SER A 14 -2.453 -2.809 10.497 1.00 0.16 C ATOM 195 OG SER A 14 -2.126 -1.477 10.864 1.00 0.20 O ATOM 0 H SER A 14 -4.529 -1.509 10.845 1.00 0.13 H new ATOM 0 HA SER A 14 -3.912 -4.323 10.971 1.00 0.14 H new ATOM 0 HB2 SER A 14 -1.585 -3.453 10.640 1.00 0.16 H new ATOM 0 HB3 SER A 14 -2.707 -2.846 9.438 1.00 0.16 H new ATOM 0 HG SER A 14 -1.784 -0.997 10.081 1.00 0.20 H new ATOM 201 N ALA A 15 -4.182 -3.288 13.686 1.00 0.21 N ATOM 202 CA ALA A 15 -3.943 -3.387 15.109 1.00 0.26 C ATOM 203 C ALA A 15 -4.083 -4.831 15.579 1.00 0.28 C ATOM 204 O ALA A 15 -5.184 -5.381 15.607 1.00 0.35 O ATOM 205 CB ALA A 15 -4.903 -2.477 15.854 1.00 0.32 C ATOM 0 H ALA A 15 -5.148 -3.074 13.438 1.00 0.21 H new ATOM 0 HA ALA A 15 -2.923 -3.067 15.321 1.00 0.26 H new ATOM 0 HB1 ALA A 15 -4.720 -2.554 16.926 1.00 0.32 H new ATOM 0 HB2 ALA A 15 -4.750 -1.446 15.533 1.00 0.32 H new ATOM 0 HB3 ALA A 15 -5.929 -2.776 15.639 1.00 0.32 H new ATOM 211 N GLY A 16 -2.960 -5.451 15.914 1.00 0.27 N ATOM 212 CA GLY A 16 -2.977 -6.818 16.407 1.00 0.31 C ATOM 213 C GLY A 16 -2.938 -7.838 15.287 1.00 0.26 C ATOM 214 O GLY A 16 -2.810 -9.039 15.530 1.00 0.31 O ATOM 0 H GLY A 16 -2.032 -5.031 15.854 1.00 0.27 H new ATOM 0 HA2 GLY A 16 -2.123 -6.974 17.066 1.00 0.31 H new ATOM 0 HA3 GLY A 16 -3.875 -6.974 17.005 1.00 0.31 H new ATOM 218 N VAL A 17 -3.051 -7.354 14.060 1.00 0.19 N ATOM 219 CA VAL A 17 -3.013 -8.201 12.887 1.00 0.15 C ATOM 220 C VAL A 17 -1.633 -8.778 12.682 1.00 0.15 C ATOM 221 O VAL A 17 -0.618 -8.153 13.008 1.00 0.18 O ATOM 222 CB VAL A 17 -3.430 -7.413 11.628 1.00 0.12 C ATOM 223 CG1 VAL A 17 -2.427 -6.325 11.319 1.00 0.12 C ATOM 224 CG2 VAL A 17 -3.573 -8.336 10.443 1.00 0.11 C ATOM 0 H VAL A 17 -3.171 -6.362 13.853 1.00 0.19 H new ATOM 0 HA VAL A 17 -3.718 -9.016 13.049 1.00 0.15 H new ATOM 0 HB VAL A 17 -4.396 -6.949 11.828 1.00 0.12 H new ATOM 0 HG11 VAL A 17 -2.742 -5.783 10.427 1.00 0.12 H new ATOM 0 HG12 VAL A 17 -2.367 -5.635 12.161 1.00 0.12 H new ATOM 0 HG13 VAL A 17 -1.448 -6.771 11.145 1.00 0.12 H new ATOM 0 HG21 VAL A 17 -3.868 -7.759 9.566 1.00 0.11 H new ATOM 0 HG22 VAL A 17 -2.621 -8.830 10.249 1.00 0.11 H new ATOM 0 HG23 VAL A 17 -4.334 -9.087 10.656 1.00 0.11 H new ATOM 234 N ALA A 18 -1.601 -9.982 12.160 1.00 0.14 N ATOM 235 CA ALA A 18 -0.350 -10.612 11.848 1.00 0.14 C ATOM 236 C ALA A 18 0.086 -10.214 10.453 1.00 0.13 C ATOM 237 O ALA A 18 0.046 -10.998 9.506 1.00 0.13 O ATOM 238 CB ALA A 18 -0.479 -12.112 11.987 1.00 0.16 C ATOM 0 H ALA A 18 -2.428 -10.540 11.945 1.00 0.14 H new ATOM 0 HA ALA A 18 0.416 -10.280 12.548 1.00 0.14 H new ATOM 0 HB1 ALA A 18 0.475 -12.583 11.748 1.00 0.16 H new ATOM 0 HB2 ALA A 18 -0.760 -12.360 13.011 1.00 0.16 H new ATOM 0 HB3 ALA A 18 -1.245 -12.476 11.302 1.00 0.16 H new ATOM 244 N VAL A 19 0.539 -8.985 10.361 1.00 0.12 N ATOM 245 CA VAL A 19 0.928 -8.399 9.094 1.00 0.11 C ATOM 246 C VAL A 19 2.380 -8.679 8.768 1.00 0.11 C ATOM 247 O VAL A 19 3.255 -8.606 9.634 1.00 0.12 O ATOM 248 CB VAL A 19 0.636 -6.881 9.065 1.00 0.11 C ATOM 249 CG1 VAL A 19 0.884 -6.262 10.417 1.00 0.12 C ATOM 250 CG2 VAL A 19 1.474 -6.178 8.021 1.00 0.11 C ATOM 0 H VAL A 19 0.649 -8.361 11.161 1.00 0.12 H new ATOM 0 HA VAL A 19 0.323 -8.873 8.321 1.00 0.11 H new ATOM 0 HB VAL A 19 -0.415 -6.758 8.804 1.00 0.11 H new ATOM 0 HG11 VAL A 19 0.672 -5.194 10.372 1.00 0.12 H new ATOM 0 HG12 VAL A 19 0.234 -6.730 11.156 1.00 0.12 H new ATOM 0 HG13 VAL A 19 1.925 -6.414 10.701 1.00 0.12 H new ATOM 0 HG21 VAL A 19 1.244 -5.113 8.027 1.00 0.11 H new ATOM 0 HG22 VAL A 19 2.531 -6.322 8.245 1.00 0.11 H new ATOM 0 HG23 VAL A 19 1.252 -6.592 7.037 1.00 0.11 H new ATOM 260 N GLN A 20 2.622 -9.022 7.511 1.00 0.09 N ATOM 261 CA GLN A 20 3.952 -9.338 7.068 1.00 0.10 C ATOM 262 C GLN A 20 4.682 -8.067 6.677 1.00 0.10 C ATOM 263 O GLN A 20 4.560 -7.587 5.560 1.00 0.11 O ATOM 264 CB GLN A 20 3.870 -10.286 5.882 1.00 0.11 C ATOM 265 CG GLN A 20 2.968 -11.481 6.125 1.00 0.13 C ATOM 266 CD GLN A 20 3.057 -12.507 5.023 1.00 0.24 C ATOM 267 OE1 GLN A 20 4.083 -12.640 4.356 1.00 0.66 O ATOM 268 NE2 GLN A 20 1.986 -13.252 4.838 1.00 0.48 N ATOM 0 H GLN A 20 1.907 -9.086 6.787 1.00 0.09 H new ATOM 0 HA GLN A 20 4.504 -9.819 7.876 1.00 0.10 H new ATOM 0 HB2 GLN A 20 3.507 -9.738 5.013 1.00 0.11 H new ATOM 0 HB3 GLN A 20 4.872 -10.640 5.640 1.00 0.11 H new ATOM 0 HG2 GLN A 20 3.236 -11.947 7.073 1.00 0.13 H new ATOM 0 HG3 GLN A 20 1.937 -11.141 6.217 1.00 0.13 H new ATOM 0 HE21 GLN A 20 1.158 -13.106 5.415 1.00 0.48 H new ATOM 0 HE22 GLN A 20 1.985 -13.974 4.118 1.00 0.48 H new ATOM 277 N ARG A 21 5.509 -7.578 7.580 1.00 0.10 N ATOM 278 CA ARG A 21 6.228 -6.338 7.367 1.00 0.12 C ATOM 279 C ARG A 21 7.605 -6.621 6.813 1.00 0.14 C ATOM 280 O ARG A 21 8.144 -5.855 6.015 1.00 0.16 O ATOM 281 CB ARG A 21 6.329 -5.592 8.678 1.00 0.13 C ATOM 282 CG ARG A 21 5.024 -5.611 9.446 1.00 0.16 C ATOM 283 CD ARG A 21 4.971 -4.495 10.450 1.00 0.33 C ATOM 284 NE ARG A 21 3.867 -4.653 11.398 1.00 0.40 N ATOM 285 CZ ARG A 21 3.241 -3.637 11.994 1.00 0.58 C ATOM 286 NH1 ARG A 21 3.651 -2.391 11.797 1.00 0.84 N1+ ATOM 287 NH2 ARG A 21 2.223 -3.872 12.810 1.00 0.62 N ATOM 0 H ARG A 21 5.701 -8.026 8.476 1.00 0.10 H new ATOM 0 HA ARG A 21 5.690 -5.725 6.644 1.00 0.12 H new ATOM 0 HB2 ARG A 21 7.115 -6.037 9.288 1.00 0.13 H new ATOM 0 HB3 ARG A 21 6.621 -4.560 8.486 1.00 0.13 H new ATOM 0 HG2 ARG A 21 4.189 -5.520 8.752 1.00 0.16 H new ATOM 0 HG3 ARG A 21 4.912 -6.568 9.955 1.00 0.16 H new ATOM 0 HD2 ARG A 21 5.913 -4.456 10.996 1.00 0.33 H new ATOM 0 HD3 ARG A 21 4.865 -3.544 9.928 1.00 0.33 H new ATOM 0 HE ARG A 21 3.557 -5.600 11.617 1.00 0.40 H new ATOM 0 HH11 ARG A 21 4.448 -2.207 11.188 1.00 0.84 H new ATOM 0 HH12 ARG A 21 3.169 -1.617 12.255 1.00 0.84 H new ATOM 0 HH21 ARG A 21 1.918 -4.830 12.982 1.00 0.62 H new ATOM 0 HH22 ARG A 21 1.745 -3.095 13.266 1.00 0.62 H new ATOM 301 N SER A 22 8.155 -7.753 7.222 1.00 0.18 N ATOM 302 CA SER A 22 9.440 -8.202 6.729 1.00 0.21 C ATOM 303 C SER A 22 9.291 -8.721 5.303 1.00 0.19 C ATOM 304 O SER A 22 10.248 -9.177 4.676 1.00 0.28 O ATOM 305 CB SER A 22 9.983 -9.292 7.643 1.00 0.28 C ATOM 306 OG SER A 22 11.274 -9.727 7.243 1.00 0.89 O ATOM 0 H SER A 22 7.724 -8.380 7.901 1.00 0.18 H new ATOM 0 HA SER A 22 10.142 -7.368 6.723 1.00 0.21 H new ATOM 0 HB2 SER A 22 10.027 -8.919 8.666 1.00 0.28 H new ATOM 0 HB3 SER A 22 9.298 -10.140 7.642 1.00 0.28 H new ATOM 0 HG SER A 22 11.335 -9.715 6.265 1.00 0.89 H new ATOM 312 N ALA A 23 8.070 -8.633 4.804 1.00 0.14 N ATOM 313 CA ALA A 23 7.730 -9.110 3.484 1.00 0.14 C ATOM 314 C ALA A 23 7.579 -7.940 2.522 1.00 0.13 C ATOM 315 O ALA A 23 7.303 -8.125 1.338 1.00 0.17 O ATOM 316 CB ALA A 23 6.439 -9.903 3.568 1.00 0.17 C ATOM 0 H ALA A 23 7.285 -8.225 5.311 1.00 0.14 H new ATOM 0 HA ALA A 23 8.526 -9.752 3.108 1.00 0.14 H new ATOM 0 HB1 ALA A 23 6.172 -10.269 2.577 1.00 0.17 H new ATOM 0 HB2 ALA A 23 6.575 -10.749 4.242 1.00 0.17 H new ATOM 0 HB3 ALA A 23 5.642 -9.262 3.945 1.00 0.17 H new ATOM 322 N SER A 24 7.774 -6.738 3.043 1.00 0.14 N ATOM 323 CA SER A 24 7.573 -5.525 2.269 1.00 0.15 C ATOM 324 C SER A 24 8.706 -5.307 1.274 1.00 0.15 C ATOM 325 O SER A 24 9.882 -5.478 1.601 1.00 0.26 O ATOM 326 CB SER A 24 7.453 -4.325 3.208 1.00 0.17 C ATOM 327 OG SER A 24 7.305 -3.113 2.486 1.00 0.21 O ATOM 0 H SER A 24 8.073 -6.578 4.005 1.00 0.14 H new ATOM 0 HA SER A 24 6.649 -5.632 1.701 1.00 0.15 H new ATOM 0 HB2 SER A 24 6.597 -4.463 3.869 1.00 0.17 H new ATOM 0 HB3 SER A 24 8.338 -4.267 3.841 1.00 0.17 H new ATOM 0 HG SER A 24 8.129 -2.587 2.557 1.00 0.21 H new ATOM 333 N ARG A 25 8.336 -4.936 0.057 1.00 0.12 N ATOM 334 CA ARG A 25 9.290 -4.674 -1.003 1.00 0.12 C ATOM 335 C ARG A 25 9.980 -3.330 -0.845 1.00 0.13 C ATOM 336 O ARG A 25 10.950 -3.042 -1.545 1.00 0.18 O ATOM 337 CB ARG A 25 8.590 -4.742 -2.350 1.00 0.17 C ATOM 338 CG ARG A 25 8.439 -6.157 -2.886 1.00 0.27 C ATOM 339 CD ARG A 25 9.788 -6.816 -3.113 1.00 0.41 C ATOM 340 NE ARG A 25 10.334 -7.430 -1.893 1.00 1.10 N ATOM 341 CZ ARG A 25 11.101 -8.526 -1.877 1.00 1.31 C ATOM 342 NH1 ARG A 25 11.359 -9.192 -3.000 1.00 1.30 N1+ ATOM 343 NH2 ARG A 25 11.594 -8.970 -0.726 1.00 2.10 N ATOM 0 H ARG A 25 7.363 -4.809 -0.221 1.00 0.12 H new ATOM 0 HA ARG A 25 10.063 -5.441 -0.943 1.00 0.12 H new ATOM 0 HB2 ARG A 25 7.603 -4.289 -2.260 1.00 0.17 H new ATOM 0 HB3 ARG A 25 9.150 -4.147 -3.072 1.00 0.17 H new ATOM 0 HG2 ARG A 25 7.856 -6.753 -2.183 1.00 0.27 H new ATOM 0 HG3 ARG A 25 7.882 -6.134 -3.823 1.00 0.27 H new ATOM 0 HD2 ARG A 25 9.689 -7.579 -3.885 1.00 0.41 H new ATOM 0 HD3 ARG A 25 10.492 -6.073 -3.487 1.00 0.41 H new ATOM 0 HE ARG A 25 10.113 -6.991 -0.999 1.00 1.10 H new ATOM 0 HH11 ARG A 25 10.971 -8.868 -3.886 1.00 1.30 H new ATOM 0 HH12 ARG A 25 11.945 -10.026 -2.975 1.00 1.30 H new ATOM 0 HH21 ARG A 25 11.387 -8.476 0.142 1.00 2.10 H new ATOM 0 HH22 ARG A 25 12.179 -9.805 -0.710 1.00 2.10 H new ATOM 357 N VAL A 26 9.483 -2.501 0.061 1.00 0.12 N ATOM 358 CA VAL A 26 10.080 -1.193 0.288 1.00 0.12 C ATOM 359 C VAL A 26 10.284 -0.980 1.786 1.00 0.13 C ATOM 360 O VAL A 26 9.604 -1.606 2.601 1.00 0.13 O ATOM 361 CB VAL A 26 9.208 -0.070 -0.320 1.00 0.12 C ATOM 362 CG1 VAL A 26 9.894 1.282 -0.205 1.00 0.11 C ATOM 363 CG2 VAL A 26 8.897 -0.372 -1.778 1.00 0.12 C ATOM 0 H VAL A 26 8.674 -2.708 0.647 1.00 0.12 H new ATOM 0 HA VAL A 26 11.049 -1.155 -0.210 1.00 0.12 H new ATOM 0 HB VAL A 26 8.276 -0.029 0.243 1.00 0.12 H new ATOM 0 HG11 VAL A 26 9.257 2.052 -0.641 1.00 0.11 H new ATOM 0 HG12 VAL A 26 10.073 1.511 0.846 1.00 0.11 H new ATOM 0 HG13 VAL A 26 10.845 1.254 -0.737 1.00 0.11 H new ATOM 0 HG21 VAL A 26 8.283 0.427 -2.192 1.00 0.12 H new ATOM 0 HG22 VAL A 26 9.827 -0.443 -2.341 1.00 0.12 H new ATOM 0 HG23 VAL A 26 8.358 -1.317 -1.847 1.00 0.12 H new ATOM 373 N ALA A 27 11.235 -0.123 2.146 1.00 0.13 N ATOM 374 CA ALA A 27 11.615 0.050 3.539 1.00 0.13 C ATOM 375 C ALA A 27 10.591 0.831 4.342 1.00 0.12 C ATOM 376 O ALA A 27 10.136 1.892 3.948 1.00 0.11 O ATOM 377 CB ALA A 27 12.962 0.718 3.659 1.00 0.14 C ATOM 0 H ALA A 27 11.755 0.461 1.491 1.00 0.13 H new ATOM 0 HA ALA A 27 11.667 -0.955 3.958 1.00 0.13 H new ATOM 0 HB1 ALA A 27 13.218 0.833 4.712 1.00 0.14 H new ATOM 0 HB2 ALA A 27 13.717 0.105 3.167 1.00 0.14 H new ATOM 0 HB3 ALA A 27 12.925 1.699 3.185 1.00 0.14 H new ATOM 383 N TYR A 28 10.300 0.286 5.491 1.00 0.13 N ATOM 384 CA TYR A 28 9.370 0.802 6.470 1.00 0.13 C ATOM 385 C TYR A 28 9.832 2.068 7.178 1.00 0.13 C ATOM 386 O TYR A 28 9.735 2.142 8.401 1.00 0.16 O ATOM 387 CB TYR A 28 9.027 -0.272 7.475 1.00 0.15 C ATOM 388 CG TYR A 28 7.656 -0.842 7.256 1.00 0.12 C ATOM 389 CD1 TYR A 28 6.531 -0.197 7.732 1.00 0.13 C ATOM 390 CD2 TYR A 28 7.495 -2.042 6.579 1.00 0.14 C ATOM 391 CE1 TYR A 28 5.274 -0.730 7.537 1.00 0.14 C ATOM 392 CE2 TYR A 28 6.246 -2.585 6.380 1.00 0.14 C ATOM 393 CZ TYR A 28 5.115 -1.865 6.841 1.00 0.14 C ATOM 394 OH TYR A 28 3.883 -2.455 6.669 1.00 0.16 O ATOM 0 H TYR A 28 10.732 -0.588 5.792 1.00 0.13 H new ATOM 0 HA TYR A 28 8.481 1.094 5.910 1.00 0.13 H new ATOM 0 HB2 TYR A 28 9.765 -1.072 7.414 1.00 0.15 H new ATOM 0 HB3 TYR A 28 9.089 0.142 8.481 1.00 0.15 H new ATOM 0 HD1 TYR A 28 6.637 0.737 8.264 1.00 0.13 H new ATOM 0 HD2 TYR A 28 8.365 -2.559 6.202 1.00 0.14 H new ATOM 0 HE1 TYR A 28 4.410 -0.229 7.948 1.00 0.14 H new ATOM 0 HE2 TYR A 28 6.130 -3.537 5.884 1.00 0.14 H new ATOM 0 HH TYR A 28 3.987 -3.287 6.161 1.00 0.16 H new ATOM 404 N ASN A 29 10.353 3.048 6.449 1.00 0.13 N ATOM 405 CA ASN A 29 11.167 4.098 7.064 1.00 0.15 C ATOM 406 C ASN A 29 10.306 4.987 7.968 1.00 0.15 C ATOM 407 O ASN A 29 9.668 5.937 7.545 1.00 0.14 O ATOM 408 CB ASN A 29 11.859 4.973 5.978 1.00 0.15 C ATOM 409 CG ASN A 29 10.946 5.547 4.897 1.00 0.13 C ATOM 410 OD1 ASN A 29 11.417 5.984 3.851 1.00 0.13 O ATOM 411 ND2 ASN A 29 9.650 5.566 5.132 1.00 0.12 N ATOM 0 H ASN A 29 10.230 3.141 5.441 1.00 0.13 H new ATOM 0 HA ASN A 29 11.935 3.613 7.666 1.00 0.15 H new ATOM 0 HB2 ASN A 29 12.365 5.801 6.475 1.00 0.15 H new ATOM 0 HB3 ASN A 29 12.630 4.373 5.494 1.00 0.15 H new ATOM 0 HD21 ASN A 29 9.011 5.950 4.436 1.00 0.12 H new ATOM 0 HD22 ASN A 29 9.285 5.196 6.010 1.00 0.12 H new ATOM 418 N GLN A 30 10.316 4.663 9.255 1.00 0.18 N ATOM 419 CA GLN A 30 9.409 5.285 10.206 1.00 0.19 C ATOM 420 C GLN A 30 9.663 6.788 10.309 1.00 0.21 C ATOM 421 O GLN A 30 8.854 7.530 10.859 1.00 0.24 O ATOM 422 CB GLN A 30 9.526 4.626 11.579 1.00 0.23 C ATOM 423 CG GLN A 30 8.345 4.926 12.475 1.00 0.26 C ATOM 424 CD GLN A 30 7.047 4.378 11.942 1.00 0.26 C ATOM 425 OE1 GLN A 30 7.001 3.339 11.290 1.00 0.36 O ATOM 426 NE2 GLN A 30 5.986 5.102 12.204 1.00 0.29 N ATOM 0 H GLN A 30 10.945 3.971 9.663 1.00 0.18 H new ATOM 0 HA GLN A 30 8.393 5.139 9.840 1.00 0.19 H new ATOM 0 HB2 GLN A 30 9.616 3.547 11.453 1.00 0.23 H new ATOM 0 HB3 GLN A 30 10.440 4.967 12.064 1.00 0.23 H new ATOM 0 HG2 GLN A 30 8.531 4.507 13.464 1.00 0.26 H new ATOM 0 HG3 GLN A 30 8.254 6.005 12.598 1.00 0.26 H new ATOM 0 HE21 GLN A 30 6.075 5.959 12.751 1.00 0.29 H new ATOM 0 HE22 GLN A 30 5.071 4.809 11.861 1.00 0.29 H new ATOM 435 N SER A 31 10.777 7.231 9.757 1.00 0.20 N ATOM 436 CA SER A 31 11.097 8.644 9.703 1.00 0.21 C ATOM 437 C SER A 31 10.310 9.315 8.581 1.00 0.21 C ATOM 438 O SER A 31 9.814 10.424 8.748 1.00 0.30 O ATOM 439 CB SER A 31 12.600 8.840 9.495 1.00 0.23 C ATOM 440 OG SER A 31 12.950 10.215 9.485 1.00 1.11 O ATOM 0 H SER A 31 11.481 6.625 9.336 1.00 0.20 H new ATOM 0 HA SER A 31 10.818 9.106 10.650 1.00 0.21 H new ATOM 0 HB2 SER A 31 13.147 8.330 10.288 1.00 0.23 H new ATOM 0 HB3 SER A 31 12.901 8.380 8.554 1.00 0.23 H new ATOM 0 HG SER A 31 13.917 10.306 9.352 1.00 1.11 H new ATOM 446 N ALA A 32 10.167 8.626 7.449 1.00 0.15 N ATOM 447 CA ALA A 32 9.363 9.149 6.352 1.00 0.14 C ATOM 448 C ALA A 32 7.913 8.868 6.655 1.00 0.14 C ATOM 449 O ALA A 32 7.026 9.627 6.284 1.00 0.15 O ATOM 450 CB ALA A 32 9.752 8.540 5.003 1.00 0.12 C ATOM 0 H ALA A 32 10.593 7.716 7.271 1.00 0.15 H new ATOM 0 HA ALA A 32 9.540 10.221 6.270 1.00 0.14 H new ATOM 0 HB1 ALA A 32 9.124 8.962 4.219 1.00 0.12 H new ATOM 0 HB2 ALA A 32 10.797 8.764 4.791 1.00 0.12 H new ATOM 0 HB3 ALA A 32 9.612 7.460 5.038 1.00 0.12 H new ATOM 456 N ILE A 33 7.695 7.776 7.374 1.00 0.14 N ATOM 457 CA ILE A 33 6.361 7.364 7.768 1.00 0.16 C ATOM 458 C ILE A 33 5.769 8.371 8.737 1.00 0.19 C ATOM 459 O ILE A 33 4.608 8.752 8.629 1.00 0.22 O ATOM 460 CB ILE A 33 6.370 5.983 8.436 1.00 0.16 C ATOM 461 CG1 ILE A 33 6.770 4.895 7.438 1.00 0.14 C ATOM 462 CG2 ILE A 33 5.021 5.687 9.047 1.00 0.20 C ATOM 463 CD1 ILE A 33 6.910 3.515 8.060 1.00 0.15 C ATOM 0 H ILE A 33 8.436 7.155 7.698 1.00 0.14 H new ATOM 0 HA ILE A 33 5.757 7.311 6.862 1.00 0.16 H new ATOM 0 HB ILE A 33 7.114 5.991 9.233 1.00 0.16 H new ATOM 0 HG12 ILE A 33 6.025 4.852 6.644 1.00 0.14 H new ATOM 0 HG13 ILE A 33 7.716 5.172 6.973 1.00 0.14 H new ATOM 0 HG21 ILE A 33 5.042 4.704 9.517 1.00 0.20 H new ATOM 0 HG22 ILE A 33 4.787 6.443 9.797 1.00 0.20 H new ATOM 0 HG23 ILE A 33 4.258 5.700 8.269 1.00 0.20 H new ATOM 0 HD11 ILE A 33 7.195 2.797 7.291 1.00 0.15 H new ATOM 0 HD12 ILE A 33 7.676 3.541 8.835 1.00 0.15 H new ATOM 0 HD13 ILE A 33 5.959 3.216 8.500 1.00 0.15 H new ATOM 475 N ASP A 34 6.588 8.808 9.677 1.00 0.20 N ATOM 476 CA ASP A 34 6.169 9.790 10.656 1.00 0.24 C ATOM 477 C ASP A 34 6.120 11.149 9.990 1.00 0.25 C ATOM 478 O ASP A 34 5.475 12.086 10.458 1.00 0.29 O ATOM 479 CB ASP A 34 7.135 9.795 11.840 1.00 0.26 C ATOM 480 CG ASP A 34 6.852 10.905 12.836 1.00 0.78 C ATOM 481 OD1 ASP A 34 5.849 10.808 13.575 1.00 1.54 O ATOM 482 OD2 ASP A 34 7.641 11.872 12.898 1.00 1.41 O1- ATOM 0 H ASP A 34 7.553 8.495 9.782 1.00 0.20 H new ATOM 0 HA ASP A 34 5.178 9.542 11.036 1.00 0.24 H new ATOM 0 HB2 ASP A 34 7.079 8.834 12.351 1.00 0.26 H new ATOM 0 HB3 ASP A 34 8.154 9.900 11.469 1.00 0.26 H new ATOM 487 N ASP A 35 6.776 11.206 8.847 1.00 0.22 N ATOM 488 CA ASP A 35 6.818 12.388 8.020 1.00 0.24 C ATOM 489 C ASP A 35 5.611 12.396 7.093 1.00 0.24 C ATOM 490 O ASP A 35 5.615 13.044 6.050 1.00 0.25 O ATOM 491 CB ASP A 35 8.119 12.467 7.231 1.00 0.23 C ATOM 492 CG ASP A 35 8.367 13.850 6.671 1.00 0.29 C ATOM 493 OD1 ASP A 35 8.390 14.002 5.439 1.00 0.49 O ATOM 494 OD2 ASP A 35 8.535 14.798 7.467 1.00 0.48 O1- ATOM 0 H ASP A 35 7.301 10.419 8.465 1.00 0.22 H new ATOM 0 HA ASP A 35 6.781 13.269 8.661 1.00 0.24 H new ATOM 0 HB2 ASP A 35 8.951 12.184 7.876 1.00 0.23 H new ATOM 0 HB3 ASP A 35 8.090 11.746 6.414 1.00 0.23 H new ATOM 499 N SER A 36 4.619 11.575 7.448 1.00 0.25 N ATOM 500 CA SER A 36 3.353 11.452 6.718 1.00 0.27 C ATOM 501 C SER A 36 2.695 12.800 6.370 1.00 0.30 C ATOM 502 O SER A 36 1.668 12.831 5.695 1.00 0.37 O ATOM 503 CB SER A 36 2.381 10.575 7.511 1.00 0.35 C ATOM 504 OG SER A 36 2.501 9.212 7.132 1.00 1.47 O ATOM 0 H SER A 36 4.673 10.966 8.265 1.00 0.25 H new ATOM 0 HA SER A 36 3.594 10.985 5.763 1.00 0.27 H new ATOM 0 HB2 SER A 36 2.580 10.678 8.578 1.00 0.35 H new ATOM 0 HB3 SER A 36 1.359 10.914 7.343 1.00 0.35 H new ATOM 0 HG SER A 36 3.112 8.754 7.746 1.00 1.47 H new ATOM 510 N ASN A 37 3.283 13.903 6.815 1.00 0.29 N ATOM 511 CA ASN A 37 2.847 15.222 6.387 1.00 0.31 C ATOM 512 C ASN A 37 3.317 15.518 4.964 1.00 0.30 C ATOM 513 O ASN A 37 2.901 16.506 4.358 1.00 0.34 O ATOM 514 CB ASN A 37 3.335 16.315 7.352 1.00 0.34 C ATOM 515 CG ASN A 37 4.826 16.263 7.681 1.00 0.49 C ATOM 516 OD1 ASN A 37 5.664 15.836 6.743 1.00 0.97 O flip ATOM 517 ND2 ASN A 37 5.227 16.624 8.786 1.00 0.30 N flip ATOM 0 H ASN A 37 4.063 13.908 7.472 1.00 0.29 H new ATOM 0 HA ASN A 37 1.757 15.225 6.398 1.00 0.31 H new ATOM 0 HB2 ASN A 37 3.107 17.289 6.920 1.00 0.34 H new ATOM 0 HB3 ASN A 37 2.770 16.238 8.281 1.00 0.34 H new ATOM 0 HD21 ASN A 37 4.563 16.948 9.489 1.00 0.30 H new ATOM 0 HD22 ASN A 37 6.224 16.600 9.000 1.00 0.30 H new ATOM 524 N ASN A 38 4.198 14.667 4.444 1.00 0.26 N ATOM 525 CA ASN A 38 4.681 14.786 3.095 1.00 0.28 C ATOM 526 C ASN A 38 3.558 14.649 2.097 1.00 0.36 C ATOM 527 O ASN A 38 2.612 13.883 2.304 1.00 0.82 O ATOM 528 CB ASN A 38 5.687 13.685 2.824 1.00 0.21 C ATOM 529 CG ASN A 38 6.909 14.216 2.144 1.00 0.23 C ATOM 530 OD1 ASN A 38 6.960 14.331 0.923 1.00 0.25 O ATOM 531 ND2 ASN A 38 7.899 14.527 2.935 1.00 0.25 N ATOM 0 H ASN A 38 4.590 13.878 4.958 1.00 0.26 H new ATOM 0 HA ASN A 38 5.137 15.770 2.988 1.00 0.28 H new ATOM 0 HB2 ASN A 38 5.969 13.209 3.763 1.00 0.21 H new ATOM 0 HB3 ASN A 38 5.228 12.916 2.202 1.00 0.21 H new ATOM 0 HD21 ASN A 38 8.770 14.886 2.545 1.00 0.25 H new ATOM 0 HD22 ASN A 38 7.802 14.411 3.944 1.00 0.25 H new ATOM 538 N SER A 39 3.679 15.372 1.002 1.00 0.29 N ATOM 539 CA SER A 39 2.810 15.160 -0.131 1.00 0.31 C ATOM 540 C SER A 39 3.177 13.846 -0.800 1.00 0.21 C ATOM 541 O SER A 39 2.457 13.361 -1.670 1.00 0.21 O ATOM 542 CB SER A 39 2.940 16.309 -1.119 1.00 0.43 C ATOM 543 OG SER A 39 4.300 16.647 -1.323 1.00 1.39 O ATOM 0 H SER A 39 4.371 16.110 0.875 1.00 0.29 H new ATOM 0 HA SER A 39 1.775 15.118 0.209 1.00 0.31 H new ATOM 0 HB2 SER A 39 2.484 16.031 -2.069 1.00 0.43 H new ATOM 0 HB3 SER A 39 2.397 17.178 -0.747 1.00 0.43 H new ATOM 0 HG SER A 39 4.361 17.387 -1.963 1.00 1.39 H new ATOM 549 N ALA A 40 4.300 13.264 -0.363 1.00 0.15 N ATOM 550 CA ALA A 40 4.746 11.985 -0.866 1.00 0.12 C ATOM 551 C ALA A 40 3.743 10.908 -0.522 1.00 0.11 C ATOM 552 O ALA A 40 3.700 9.875 -1.153 1.00 0.14 O ATOM 553 CB ALA A 40 6.108 11.630 -0.297 1.00 0.10 C ATOM 0 H ALA A 40 4.912 13.672 0.344 1.00 0.15 H new ATOM 0 HA ALA A 40 4.832 12.055 -1.950 1.00 0.12 H new ATOM 0 HB1 ALA A 40 6.425 10.663 -0.688 1.00 0.10 H new ATOM 0 HB2 ALA A 40 6.832 12.393 -0.583 1.00 0.10 H new ATOM 0 HB3 ALA A 40 6.046 11.579 0.790 1.00 0.10 H new ATOM 559 N TRP A 41 2.930 11.172 0.481 1.00 0.10 N ATOM 560 CA TRP A 41 1.991 10.186 0.977 1.00 0.10 C ATOM 561 C TRP A 41 0.615 10.338 0.347 1.00 0.12 C ATOM 562 O TRP A 41 -0.228 9.447 0.455 1.00 0.15 O ATOM 563 CB TRP A 41 1.886 10.312 2.481 1.00 0.10 C ATOM 564 CG TRP A 41 3.160 9.985 3.183 1.00 0.10 C ATOM 565 CD1 TRP A 41 4.002 10.861 3.797 1.00 0.12 C ATOM 566 CD2 TRP A 41 3.757 8.691 3.322 1.00 0.09 C ATOM 567 NE1 TRP A 41 5.050 10.186 4.357 1.00 0.12 N ATOM 568 CE2 TRP A 41 4.929 8.856 4.068 1.00 0.10 C ATOM 569 CE3 TRP A 41 3.407 7.410 2.902 1.00 0.11 C ATOM 570 CZ2 TRP A 41 5.752 7.788 4.405 1.00 0.10 C ATOM 571 CZ3 TRP A 41 4.223 6.354 3.236 1.00 0.13 C ATOM 572 CH2 TRP A 41 5.385 6.550 3.987 1.00 0.12 C ATOM 0 H TRP A 41 2.901 12.066 0.971 1.00 0.10 H new ATOM 0 HA TRP A 41 2.364 9.198 0.705 1.00 0.10 H new ATOM 0 HB2 TRP A 41 1.588 11.329 2.735 1.00 0.10 H new ATOM 0 HB3 TRP A 41 1.099 9.650 2.842 1.00 0.10 H new ATOM 0 HD1 TRP A 41 3.862 11.931 3.836 1.00 0.12 H new ATOM 0 HE1 TRP A 41 5.802 10.607 4.903 1.00 0.12 H new ATOM 0 HE3 TRP A 41 2.509 7.248 2.323 1.00 0.11 H new ATOM 0 HZ2 TRP A 41 6.654 7.938 4.980 1.00 0.10 H new ATOM 0 HZ3 TRP A 41 3.961 5.357 2.913 1.00 0.13 H new ATOM 0 HH2 TRP A 41 6.002 5.701 4.239 1.00 0.12 H new ATOM 583 N ASP A 42 0.393 11.467 -0.298 1.00 0.11 N ATOM 584 CA ASP A 42 -0.873 11.732 -0.959 1.00 0.14 C ATOM 585 C ASP A 42 -0.865 11.083 -2.328 1.00 0.15 C ATOM 586 O ASP A 42 -0.184 11.541 -3.246 1.00 0.21 O ATOM 587 CB ASP A 42 -1.113 13.234 -1.080 1.00 0.21 C ATOM 588 CG ASP A 42 -2.379 13.567 -1.848 1.00 0.33 C ATOM 589 OD1 ASP A 42 -3.414 12.908 -1.608 1.00 0.50 O ATOM 590 OD2 ASP A 42 -2.348 14.483 -2.700 1.00 0.41 O1- ATOM 0 H ASP A 42 1.076 12.220 -0.379 1.00 0.11 H new ATOM 0 HA ASP A 42 -1.684 11.311 -0.364 1.00 0.14 H new ATOM 0 HB2 ASP A 42 -1.173 13.669 -0.082 1.00 0.21 H new ATOM 0 HB3 ASP A 42 -0.260 13.695 -1.578 1.00 0.21 H new ATOM 595 N PHE A 43 -1.611 9.989 -2.429 1.00 0.11 N ATOM 596 CA PHE A 43 -1.677 9.199 -3.647 1.00 0.10 C ATOM 597 C PHE A 43 -2.087 10.061 -4.849 1.00 0.12 C ATOM 598 O PHE A 43 -1.299 10.288 -5.766 1.00 0.14 O ATOM 599 CB PHE A 43 -2.741 8.105 -3.521 1.00 0.09 C ATOM 600 CG PHE A 43 -2.517 7.041 -2.499 1.00 0.08 C ATOM 601 CD1 PHE A 43 -2.313 7.334 -1.167 1.00 0.10 C ATOM 602 CD2 PHE A 43 -2.521 5.723 -2.899 1.00 0.07 C ATOM 603 CE1 PHE A 43 -2.106 6.323 -0.254 1.00 0.11 C ATOM 604 CE2 PHE A 43 -2.318 4.715 -1.997 1.00 0.09 C ATOM 605 CZ PHE A 43 -2.107 5.009 -0.676 1.00 0.06 C ATOM 0 H PHE A 43 -2.186 9.627 -1.668 1.00 0.11 H new ATOM 0 HA PHE A 43 -0.684 8.776 -3.796 1.00 0.10 H new ATOM 0 HB2 PHE A 43 -3.694 8.586 -3.302 1.00 0.09 H new ATOM 0 HB3 PHE A 43 -2.844 7.622 -4.493 1.00 0.09 H new ATOM 0 HD1 PHE A 43 -2.315 8.362 -0.837 1.00 0.10 H new ATOM 0 HD2 PHE A 43 -2.687 5.482 -3.939 1.00 0.07 H new ATOM 0 HE1 PHE A 43 -1.944 6.558 0.788 1.00 0.11 H new ATOM 0 HE2 PHE A 43 -2.324 3.687 -2.327 1.00 0.09 H new ATOM 0 HZ PHE A 43 -1.942 4.213 0.035 1.00 0.06 H new ATOM 615 N ALA A 44 -3.322 10.577 -4.780 1.00 0.13 N ATOM 616 CA ALA A 44 -3.934 11.403 -5.832 1.00 0.16 C ATOM 617 C ALA A 44 -5.449 11.496 -5.621 1.00 0.18 C ATOM 618 O ALA A 44 -5.915 12.188 -4.716 1.00 0.24 O ATOM 619 CB ALA A 44 -3.658 10.856 -7.234 1.00 0.16 C ATOM 0 H ALA A 44 -3.935 10.430 -3.978 1.00 0.13 H new ATOM 0 HA ALA A 44 -3.482 12.392 -5.759 1.00 0.16 H new ATOM 0 HB1 ALA A 44 -4.131 11.500 -7.975 1.00 0.16 H new ATOM 0 HB2 ALA A 44 -2.582 10.829 -7.409 1.00 0.16 H new ATOM 0 HB3 ALA A 44 -4.064 9.848 -7.318 1.00 0.16 H new ATOM 625 N ASP A 45 -6.208 10.767 -6.448 1.00 0.17 N ATOM 626 CA ASP A 45 -7.669 10.747 -6.369 1.00 0.20 C ATOM 627 C ASP A 45 -8.213 9.375 -6.768 1.00 0.16 C ATOM 628 O ASP A 45 -8.161 9.003 -7.938 1.00 0.19 O ATOM 629 CB ASP A 45 -8.270 11.815 -7.282 1.00 0.26 C ATOM 630 CG ASP A 45 -8.037 13.230 -6.785 1.00 1.04 C ATOM 631 OD1 ASP A 45 -7.182 13.929 -7.360 1.00 1.82 O ATOM 632 OD2 ASP A 45 -8.702 13.646 -5.811 1.00 1.18 O1- ATOM 0 H ASP A 45 -5.826 10.177 -7.187 1.00 0.17 H new ATOM 0 HA ASP A 45 -7.951 10.956 -5.337 1.00 0.20 H new ATOM 0 HB2 ASP A 45 -7.843 11.713 -8.280 1.00 0.26 H new ATOM 0 HB3 ASP A 45 -9.342 11.642 -7.375 1.00 0.26 H new ATOM 637 N GLY A 46 -8.724 8.624 -5.787 1.00 0.17 N ATOM 638 CA GLY A 46 -9.207 7.257 -6.024 1.00 0.16 C ATOM 639 C GLY A 46 -8.137 6.366 -6.617 1.00 0.12 C ATOM 640 O GLY A 46 -8.420 5.313 -7.179 1.00 0.16 O ATOM 0 H GLY A 46 -8.814 8.938 -4.821 1.00 0.17 H new ATOM 0 HA2 GLY A 46 -9.554 6.828 -5.084 1.00 0.16 H new ATOM 0 HA3 GLY A 46 -10.065 7.288 -6.696 1.00 0.16 H new ATOM 644 N VAL A 47 -6.904 6.792 -6.445 1.00 0.08 N ATOM 645 CA VAL A 47 -5.741 6.108 -6.966 1.00 0.06 C ATOM 646 C VAL A 47 -5.504 4.839 -6.181 1.00 0.05 C ATOM 647 O VAL A 47 -5.160 3.803 -6.732 1.00 0.06 O ATOM 648 CB VAL A 47 -4.532 7.046 -6.880 1.00 0.08 C ATOM 649 CG1 VAL A 47 -4.714 7.977 -5.715 1.00 0.11 C ATOM 650 CG2 VAL A 47 -3.229 6.273 -6.782 1.00 0.09 C ATOM 0 H VAL A 47 -6.678 7.642 -5.928 1.00 0.08 H new ATOM 0 HA VAL A 47 -5.899 5.835 -8.009 1.00 0.06 H new ATOM 0 HB VAL A 47 -4.471 7.633 -7.797 1.00 0.08 H new ATOM 0 HG11 VAL A 47 -3.857 8.647 -5.648 1.00 0.11 H new ATOM 0 HG12 VAL A 47 -5.623 8.562 -5.856 1.00 0.11 H new ATOM 0 HG13 VAL A 47 -4.794 7.398 -4.795 1.00 0.11 H new ATOM 0 HG21 VAL A 47 -2.395 6.972 -6.723 1.00 0.09 H new ATOM 0 HG22 VAL A 47 -3.243 5.648 -5.889 1.00 0.09 H new ATOM 0 HG23 VAL A 47 -3.113 5.643 -7.664 1.00 0.09 H new ATOM 660 N LEU A 48 -5.750 4.919 -4.890 1.00 0.06 N ATOM 661 CA LEU A 48 -5.619 3.780 -4.027 1.00 0.06 C ATOM 662 C LEU A 48 -6.754 2.836 -4.276 1.00 0.08 C ATOM 663 O LEU A 48 -6.582 1.631 -4.371 1.00 0.09 O ATOM 664 CB LEU A 48 -5.637 4.274 -2.604 1.00 0.08 C ATOM 665 CG LEU A 48 -5.665 3.195 -1.539 1.00 0.08 C ATOM 666 CD1 LEU A 48 -4.641 2.120 -1.859 1.00 0.08 C ATOM 667 CD2 LEU A 48 -5.424 3.811 -0.177 1.00 0.10 C ATOM 0 H LEU A 48 -6.045 5.774 -4.418 1.00 0.06 H new ATOM 0 HA LEU A 48 -4.687 3.249 -4.218 1.00 0.06 H new ATOM 0 HB2 LEU A 48 -4.757 4.897 -2.443 1.00 0.08 H new ATOM 0 HB3 LEU A 48 -6.509 4.914 -2.471 1.00 0.08 H new ATOM 0 HG LEU A 48 -6.647 2.722 -1.523 1.00 0.08 H new ATOM 0 HD11 LEU A 48 -4.669 1.350 -1.088 1.00 0.08 H new ATOM 0 HD12 LEU A 48 -4.872 1.674 -2.826 1.00 0.08 H new ATOM 0 HD13 LEU A 48 -3.646 2.564 -1.892 1.00 0.08 H new ATOM 0 HD21 LEU A 48 -5.445 3.031 0.584 1.00 0.10 H new ATOM 0 HD22 LEU A 48 -4.451 4.302 -0.167 1.00 0.10 H new ATOM 0 HD23 LEU A 48 -6.202 4.545 0.033 1.00 0.10 H new ATOM 679 N GLU A 49 -7.896 3.430 -4.449 1.00 0.09 N ATOM 680 CA GLU A 49 -9.127 2.726 -4.690 1.00 0.12 C ATOM 681 C GLU A 49 -9.091 2.057 -6.040 1.00 0.12 C ATOM 682 O GLU A 49 -9.917 1.218 -6.358 1.00 0.15 O ATOM 683 CB GLU A 49 -10.227 3.741 -4.606 1.00 0.17 C ATOM 684 CG GLU A 49 -10.497 4.131 -3.177 1.00 0.30 C ATOM 685 CD GLU A 49 -11.570 3.274 -2.554 1.00 0.99 C ATOM 686 OE1 GLU A 49 -12.747 3.691 -2.556 1.00 1.32 O ATOM 687 OE2 GLU A 49 -11.239 2.187 -2.051 1.00 1.49 O1- ATOM 0 H GLU A 49 -8.004 4.444 -4.427 1.00 0.09 H new ATOM 0 HA GLU A 49 -9.286 1.936 -3.956 1.00 0.12 H new ATOM 0 HB2 GLU A 49 -9.955 4.625 -5.182 1.00 0.17 H new ATOM 0 HB3 GLU A 49 -11.135 3.336 -5.053 1.00 0.17 H new ATOM 0 HG2 GLU A 49 -9.579 4.042 -2.597 1.00 0.30 H new ATOM 0 HG3 GLU A 49 -10.799 5.177 -3.137 1.00 0.30 H new ATOM 694 N GLN A 50 -8.114 2.459 -6.816 1.00 0.10 N ATOM 695 CA GLN A 50 -7.819 1.860 -8.089 1.00 0.11 C ATOM 696 C GLN A 50 -7.061 0.592 -7.904 1.00 0.10 C ATOM 697 O GLN A 50 -7.444 -0.474 -8.373 1.00 0.12 O ATOM 698 CB GLN A 50 -6.956 2.797 -8.883 1.00 0.11 C ATOM 699 CG GLN A 50 -7.742 3.567 -9.909 1.00 0.14 C ATOM 700 CD GLN A 50 -7.887 2.791 -11.207 1.00 0.21 C ATOM 701 OE1 GLN A 50 -7.802 1.463 -11.136 1.00 0.37 O flip ATOM 702 NE2 GLN A 50 -8.038 3.381 -12.275 1.00 0.20 N flip ATOM 0 H GLN A 50 -7.490 3.228 -6.572 1.00 0.10 H new ATOM 0 HA GLN A 50 -8.759 1.658 -8.603 1.00 0.11 H new ATOM 0 HB2 GLN A 50 -6.464 3.496 -8.206 1.00 0.11 H new ATOM 0 HB3 GLN A 50 -6.170 2.229 -9.382 1.00 0.11 H new ATOM 0 HG2 GLN A 50 -8.730 3.798 -9.511 1.00 0.14 H new ATOM 0 HG3 GLN A 50 -7.248 4.518 -10.107 1.00 0.14 H new ATOM 0 HE21 GLN A 50 -8.099 4.399 -12.291 1.00 0.20 H new ATOM 0 HE22 GLN A 50 -8.102 2.852 -13.145 1.00 0.20 H new ATOM 711 N ILE A 51 -5.967 0.749 -7.214 1.00 0.09 N ATOM 712 CA ILE A 51 -5.069 -0.327 -6.925 1.00 0.09 C ATOM 713 C ILE A 51 -5.794 -1.368 -6.116 1.00 0.11 C ATOM 714 O ILE A 51 -5.600 -2.563 -6.281 1.00 0.16 O ATOM 715 CB ILE A 51 -3.894 0.204 -6.119 1.00 0.08 C ATOM 716 CG1 ILE A 51 -3.368 1.478 -6.773 1.00 0.06 C ATOM 717 CG2 ILE A 51 -2.819 -0.857 -6.009 1.00 0.09 C ATOM 718 CD1 ILE A 51 -2.446 2.260 -5.886 1.00 0.06 C ATOM 0 H ILE A 51 -5.671 1.647 -6.830 1.00 0.09 H new ATOM 0 HA ILE A 51 -4.707 -0.766 -7.855 1.00 0.09 H new ATOM 0 HB ILE A 51 -4.216 0.449 -5.107 1.00 0.08 H new ATOM 0 HG12 ILE A 51 -2.843 1.217 -7.692 1.00 0.06 H new ATOM 0 HG13 ILE A 51 -4.211 2.108 -7.056 1.00 0.06 H new ATOM 0 HG21 ILE A 51 -1.981 -0.468 -5.430 1.00 0.09 H new ATOM 0 HG22 ILE A 51 -3.226 -1.737 -5.511 1.00 0.09 H new ATOM 0 HG23 ILE A 51 -2.475 -1.131 -7.006 1.00 0.09 H new ATOM 0 HD11 ILE A 51 -2.108 3.154 -6.410 1.00 0.06 H new ATOM 0 HD12 ILE A 51 -2.974 2.550 -4.978 1.00 0.06 H new ATOM 0 HD13 ILE A 51 -1.585 1.645 -5.624 1.00 0.06 H new ATOM 730 N LEU A 52 -6.652 -0.875 -5.251 1.00 0.09 N ATOM 731 CA LEU A 52 -7.481 -1.708 -4.416 1.00 0.10 C ATOM 732 C LEU A 52 -8.568 -2.360 -5.231 1.00 0.11 C ATOM 733 O LEU A 52 -8.855 -3.544 -5.068 1.00 0.13 O ATOM 734 CB LEU A 52 -8.095 -0.858 -3.330 1.00 0.10 C ATOM 735 CG LEU A 52 -7.121 -0.410 -2.269 1.00 0.09 C ATOM 736 CD1 LEU A 52 -7.751 0.669 -1.426 1.00 0.10 C ATOM 737 CD2 LEU A 52 -6.720 -1.594 -1.429 1.00 0.10 C ATOM 0 H LEU A 52 -6.793 0.125 -5.108 1.00 0.09 H new ATOM 0 HA LEU A 52 -6.868 -2.493 -3.972 1.00 0.10 H new ATOM 0 HB2 LEU A 52 -8.548 0.022 -3.786 1.00 0.10 H new ATOM 0 HB3 LEU A 52 -8.899 -1.420 -2.855 1.00 0.10 H new ATOM 0 HG LEU A 52 -6.225 0.003 -2.734 1.00 0.09 H new ATOM 0 HD11 LEU A 52 -7.045 0.991 -0.660 1.00 0.10 H new ATOM 0 HD12 LEU A 52 -8.013 1.518 -2.058 1.00 0.10 H new ATOM 0 HD13 LEU A 52 -8.651 0.280 -0.950 1.00 0.10 H new ATOM 0 HD21 LEU A 52 -6.016 -1.274 -0.661 1.00 0.10 H new ATOM 0 HD22 LEU A 52 -7.604 -2.020 -0.955 1.00 0.10 H new ATOM 0 HD23 LEU A 52 -6.249 -2.346 -2.062 1.00 0.10 H new ATOM 749 N ALA A 53 -9.160 -1.574 -6.118 1.00 0.12 N ATOM 750 CA ALA A 53 -10.165 -2.083 -7.044 1.00 0.14 C ATOM 751 C ALA A 53 -9.560 -3.227 -7.819 1.00 0.15 C ATOM 752 O ALA A 53 -10.198 -4.247 -8.090 1.00 0.18 O ATOM 753 CB ALA A 53 -10.630 -0.992 -7.995 1.00 0.16 C ATOM 0 H ALA A 53 -8.962 -0.578 -6.217 1.00 0.12 H new ATOM 0 HA ALA A 53 -11.035 -2.425 -6.484 1.00 0.14 H new ATOM 0 HB1 ALA A 53 -11.379 -1.397 -8.675 1.00 0.16 H new ATOM 0 HB2 ALA A 53 -11.065 -0.172 -7.423 1.00 0.16 H new ATOM 0 HB3 ALA A 53 -9.780 -0.623 -8.569 1.00 0.16 H new ATOM 759 N THR A 54 -8.298 -3.032 -8.133 1.00 0.15 N ATOM 760 CA THR A 54 -7.481 -4.026 -8.745 1.00 0.16 C ATOM 761 C THR A 54 -7.240 -5.183 -7.780 1.00 0.15 C ATOM 762 O THR A 54 -7.566 -6.316 -8.097 1.00 0.17 O ATOM 763 CB THR A 54 -6.163 -3.370 -9.203 1.00 0.18 C ATOM 764 OG1 THR A 54 -6.341 -2.778 -10.494 1.00 0.24 O ATOM 765 CG2 THR A 54 -4.991 -4.348 -9.224 1.00 0.24 C ATOM 0 H THR A 54 -7.811 -2.152 -7.961 1.00 0.15 H new ATOM 0 HA THR A 54 -7.983 -4.443 -9.618 1.00 0.16 H new ATOM 0 HB THR A 54 -5.913 -2.600 -8.473 1.00 0.18 H new ATOM 0 HG1 THR A 54 -5.502 -2.361 -10.781 1.00 0.24 H new ATOM 0 HG21 THR A 54 -4.091 -3.830 -9.554 1.00 0.24 H new ATOM 0 HG22 THR A 54 -4.833 -4.748 -8.222 1.00 0.24 H new ATOM 0 HG23 THR A 54 -5.212 -5.165 -9.910 1.00 0.24 H new ATOM 773 N SER A 55 -6.729 -4.883 -6.584 1.00 0.13 N ATOM 774 CA SER A 55 -6.408 -5.897 -5.588 1.00 0.13 C ATOM 775 C SER A 55 -7.552 -6.897 -5.403 1.00 0.11 C ATOM 776 O SER A 55 -7.338 -8.106 -5.439 1.00 0.13 O ATOM 777 CB SER A 55 -6.091 -5.226 -4.260 1.00 0.18 C ATOM 778 OG SER A 55 -5.056 -4.277 -4.407 1.00 0.90 O ATOM 0 H SER A 55 -6.528 -3.930 -6.283 1.00 0.13 H new ATOM 0 HA SER A 55 -5.539 -6.451 -5.943 1.00 0.13 H new ATOM 0 HB2 SER A 55 -6.985 -4.737 -3.873 1.00 0.18 H new ATOM 0 HB3 SER A 55 -5.798 -5.979 -3.529 1.00 0.18 H new ATOM 0 HG SER A 55 -4.192 -4.738 -4.448 1.00 0.90 H new ATOM 784 N ARG A 56 -8.766 -6.389 -5.229 1.00 0.10 N ATOM 785 CA ARG A 56 -9.934 -7.239 -5.026 1.00 0.10 C ATOM 786 C ARG A 56 -10.212 -8.081 -6.272 1.00 0.12 C ATOM 787 O ARG A 56 -10.565 -9.255 -6.174 1.00 0.17 O ATOM 788 CB ARG A 56 -11.142 -6.367 -4.700 1.00 0.11 C ATOM 789 CG ARG A 56 -10.866 -5.307 -3.650 1.00 0.14 C ATOM 790 CD ARG A 56 -11.680 -4.052 -3.915 1.00 0.17 C ATOM 791 NE ARG A 56 -11.402 -2.979 -2.958 1.00 1.28 N ATOM 792 CZ ARG A 56 -11.672 -1.684 -3.172 1.00 1.63 C ATOM 793 NH1 ARG A 56 -12.238 -1.293 -4.308 1.00 1.09 N1+ ATOM 794 NH2 ARG A 56 -11.389 -0.782 -2.235 1.00 2.73 N ATOM 0 H ARG A 56 -8.968 -5.389 -5.224 1.00 0.10 H new ATOM 0 HA ARG A 56 -9.740 -7.917 -4.195 1.00 0.10 H new ATOM 0 HB2 ARG A 56 -11.484 -5.880 -5.613 1.00 0.11 H new ATOM 0 HB3 ARG A 56 -11.956 -7.004 -4.354 1.00 0.11 H new ATOM 0 HG2 ARG A 56 -11.106 -5.698 -2.661 1.00 0.14 H new ATOM 0 HG3 ARG A 56 -9.804 -5.062 -3.646 1.00 0.14 H new ATOM 0 HD2 ARG A 56 -11.471 -3.696 -4.924 1.00 0.17 H new ATOM 0 HD3 ARG A 56 -12.741 -4.299 -3.878 1.00 0.17 H new ATOM 0 HE ARG A 56 -10.974 -3.235 -2.068 1.00 1.28 H new ATOM 0 HH11 ARG A 56 -12.470 -1.980 -5.025 1.00 1.09 H new ATOM 0 HH12 ARG A 56 -12.440 -0.305 -4.463 1.00 1.09 H new ATOM 0 HH21 ARG A 56 -10.967 -1.077 -1.354 1.00 2.73 H new ATOM 0 HH22 ARG A 56 -11.594 0.204 -2.398 1.00 2.73 H new ATOM 808 N SER A 57 -10.033 -7.471 -7.439 1.00 0.13 N ATOM 809 CA SER A 57 -10.210 -8.155 -8.712 1.00 0.17 C ATOM 810 C SER A 57 -9.173 -9.264 -8.872 1.00 0.18 C ATOM 811 O SER A 57 -9.490 -10.390 -9.265 1.00 0.22 O ATOM 812 CB SER A 57 -10.082 -7.144 -9.849 1.00 0.22 C ATOM 813 OG SER A 57 -10.235 -7.760 -11.116 1.00 0.55 O ATOM 0 H SER A 57 -9.762 -6.492 -7.528 1.00 0.13 H new ATOM 0 HA SER A 57 -11.201 -8.609 -8.740 1.00 0.17 H new ATOM 0 HB2 SER A 57 -10.835 -6.365 -9.730 1.00 0.22 H new ATOM 0 HB3 SER A 57 -9.108 -6.657 -9.796 1.00 0.22 H new ATOM 0 HG SER A 57 -10.149 -7.084 -11.821 1.00 0.55 H new ATOM 819 N ARG A 58 -7.937 -8.921 -8.545 1.00 0.18 N ATOM 820 CA ARG A 58 -6.807 -9.840 -8.596 1.00 0.21 C ATOM 821 C ARG A 58 -7.029 -11.014 -7.660 1.00 0.18 C ATOM 822 O ARG A 58 -6.537 -12.118 -7.883 1.00 0.22 O ATOM 823 CB ARG A 58 -5.565 -9.089 -8.158 1.00 0.24 C ATOM 824 CG ARG A 58 -5.350 -7.804 -8.920 1.00 0.27 C ATOM 825 CD ARG A 58 -4.351 -7.965 -10.044 1.00 0.37 C ATOM 826 NE ARG A 58 -4.493 -6.921 -11.056 1.00 1.25 N ATOM 827 CZ ARG A 58 -3.512 -6.526 -11.868 1.00 1.56 C ATOM 828 NH1 ARG A 58 -2.309 -7.085 -11.786 1.00 1.28 N1+ ATOM 829 NH2 ARG A 58 -3.734 -5.567 -12.757 1.00 2.50 N ATOM 0 H ARG A 58 -7.685 -7.983 -8.232 1.00 0.18 H new ATOM 0 HA ARG A 58 -6.696 -10.220 -9.611 1.00 0.21 H new ATOM 0 HB2 ARG A 58 -5.640 -8.865 -7.094 1.00 0.24 H new ATOM 0 HB3 ARG A 58 -4.694 -9.732 -8.288 1.00 0.24 H new ATOM 0 HG2 ARG A 58 -6.301 -7.462 -9.328 1.00 0.27 H new ATOM 0 HG3 ARG A 58 -5.001 -7.031 -8.235 1.00 0.27 H new ATOM 0 HD2 ARG A 58 -3.340 -7.940 -9.637 1.00 0.37 H new ATOM 0 HD3 ARG A 58 -4.483 -8.942 -10.510 1.00 0.37 H new ATOM 0 HE ARG A 58 -5.401 -6.465 -11.147 1.00 1.25 H new ATOM 0 HH11 ARG A 58 -2.133 -7.819 -11.100 1.00 1.28 H new ATOM 0 HH12 ARG A 58 -1.561 -6.780 -12.409 1.00 1.28 H new ATOM 0 HH21 ARG A 58 -4.655 -5.132 -12.819 1.00 2.50 H new ATOM 0 HH22 ARG A 58 -2.984 -5.264 -13.379 1.00 2.50 H new ATOM 843 N GLY A 59 -7.768 -10.743 -6.601 1.00 0.14 N ATOM 844 CA GLY A 59 -8.065 -11.755 -5.612 1.00 0.15 C ATOM 845 C GLY A 59 -7.226 -11.577 -4.369 1.00 0.18 C ATOM 846 O GLY A 59 -7.152 -12.465 -3.520 1.00 0.24 O ATOM 0 H GLY A 59 -8.173 -9.828 -6.406 1.00 0.14 H new ATOM 0 HA2 GLY A 59 -9.122 -11.709 -5.349 1.00 0.15 H new ATOM 0 HA3 GLY A 59 -7.885 -12.743 -6.035 1.00 0.15 H new ATOM 850 N TYR A 60 -6.604 -10.413 -4.267 1.00 0.16 N ATOM 851 CA TYR A 60 -5.781 -10.068 -3.124 1.00 0.17 C ATOM 852 C TYR A 60 -6.660 -9.882 -1.902 1.00 0.15 C ATOM 853 O TYR A 60 -6.401 -10.437 -0.835 1.00 0.18 O ATOM 854 CB TYR A 60 -5.024 -8.774 -3.411 1.00 0.16 C ATOM 855 CG TYR A 60 -3.813 -8.944 -4.295 1.00 0.18 C ATOM 856 CD1 TYR A 60 -3.767 -8.406 -5.569 1.00 0.27 C ATOM 857 CD2 TYR A 60 -2.725 -9.661 -3.853 1.00 0.45 C ATOM 858 CE1 TYR A 60 -2.660 -8.585 -6.378 1.00 0.26 C ATOM 859 CE2 TYR A 60 -1.616 -9.847 -4.639 1.00 0.51 C ATOM 860 CZ TYR A 60 -1.588 -9.205 -5.932 1.00 0.28 C ATOM 861 OH TYR A 60 -0.477 -9.486 -6.706 1.00 0.35 O ATOM 0 H TYR A 60 -6.657 -9.682 -4.976 1.00 0.16 H new ATOM 0 HA TYR A 60 -5.068 -10.871 -2.937 1.00 0.17 H new ATOM 0 HB2 TYR A 60 -5.706 -8.065 -3.881 1.00 0.16 H new ATOM 0 HB3 TYR A 60 -4.709 -8.334 -2.465 1.00 0.16 H new ATOM 0 HD1 TYR A 60 -4.608 -7.838 -5.937 1.00 0.27 H new ATOM 0 HD2 TYR A 60 -2.745 -10.089 -2.861 1.00 0.45 H new ATOM 0 HE1 TYR A 60 -2.675 -8.211 -7.391 1.00 0.26 H new ATOM 0 HE2 TYR A 60 -0.790 -10.455 -4.301 1.00 0.51 H new ATOM 0 HH TYR A 60 0.192 -9.950 -6.161 1.00 0.35 H new ATOM 871 N ILE A 61 -7.712 -9.099 -2.085 1.00 0.12 N ATOM 872 CA ILE A 61 -8.594 -8.726 -1.010 1.00 0.12 C ATOM 873 C ILE A 61 -10.038 -8.711 -1.450 1.00 0.11 C ATOM 874 O ILE A 61 -10.390 -9.121 -2.556 1.00 0.11 O ATOM 875 CB ILE A 61 -8.287 -7.311 -0.551 1.00 0.10 C ATOM 876 CG1 ILE A 61 -8.118 -6.432 -1.790 1.00 0.09 C ATOM 877 CG2 ILE A 61 -7.052 -7.290 0.340 1.00 0.11 C ATOM 878 CD1 ILE A 61 -8.303 -4.960 -1.533 1.00 0.11 C ATOM 0 H ILE A 61 -7.972 -8.707 -2.990 1.00 0.12 H new ATOM 0 HA ILE A 61 -8.442 -9.460 -0.219 1.00 0.12 H new ATOM 0 HB ILE A 61 -9.107 -6.920 0.051 1.00 0.10 H new ATOM 0 HG12 ILE A 61 -7.123 -6.595 -2.204 1.00 0.09 H new ATOM 0 HG13 ILE A 61 -8.834 -6.750 -2.548 1.00 0.09 H new ATOM 0 HG21 ILE A 61 -6.850 -6.267 0.658 1.00 0.11 H new ATOM 0 HG22 ILE A 61 -7.225 -7.915 1.216 1.00 0.11 H new ATOM 0 HG23 ILE A 61 -6.196 -7.673 -0.215 1.00 0.11 H new ATOM 0 HD11 ILE A 61 -8.166 -4.408 -2.463 1.00 0.11 H new ATOM 0 HD12 ILE A 61 -9.307 -4.781 -1.149 1.00 0.11 H new ATOM 0 HD13 ILE A 61 -7.569 -4.624 -0.800 1.00 0.11 H new ATOM 890 N THR A 62 -10.845 -8.203 -0.554 1.00 0.12 N ATOM 891 CA THR A 62 -12.230 -7.916 -0.801 1.00 0.12 C ATOM 892 C THR A 62 -12.563 -6.535 -0.257 1.00 0.13 C ATOM 893 O THR A 62 -12.103 -6.176 0.822 1.00 0.13 O ATOM 894 CB THR A 62 -13.129 -8.967 -0.138 1.00 0.14 C ATOM 895 OG1 THR A 62 -13.413 -10.031 -1.057 1.00 0.16 O ATOM 896 CG2 THR A 62 -14.415 -8.350 0.393 1.00 0.16 C ATOM 0 H THR A 62 -10.546 -7.972 0.393 1.00 0.12 H new ATOM 0 HA THR A 62 -12.408 -7.941 -1.876 1.00 0.12 H new ATOM 0 HB THR A 62 -12.590 -9.378 0.716 1.00 0.14 H new ATOM 0 HG1 THR A 62 -13.986 -10.696 -0.621 1.00 0.16 H new ATOM 0 HG21 THR A 62 -15.026 -9.125 0.856 1.00 0.16 H new ATOM 0 HG22 THR A 62 -14.174 -7.587 1.134 1.00 0.16 H new ATOM 0 HG23 THR A 62 -14.967 -7.895 -0.430 1.00 0.16 H new ATOM 904 N GLY A 63 -13.350 -5.783 -1.017 1.00 0.15 N ATOM 905 CA GLY A 63 -13.811 -4.471 -0.595 1.00 0.17 C ATOM 906 C GLY A 63 -12.754 -3.653 0.120 1.00 0.17 C ATOM 907 O GLY A 63 -11.639 -3.476 -0.377 1.00 0.24 O ATOM 0 H GLY A 63 -13.684 -6.066 -1.938 1.00 0.15 H new ATOM 0 HA2 GLY A 63 -14.155 -3.918 -1.469 1.00 0.17 H new ATOM 0 HA3 GLY A 63 -14.671 -4.593 0.064 1.00 0.17 H new ATOM 911 N ASP A 64 -13.102 -3.176 1.301 1.00 0.14 N ATOM 912 CA ASP A 64 -12.179 -2.418 2.124 1.00 0.14 C ATOM 913 C ASP A 64 -11.547 -3.302 3.194 1.00 0.11 C ATOM 914 O ASP A 64 -10.906 -2.815 4.120 1.00 0.13 O ATOM 915 CB ASP A 64 -12.872 -1.216 2.771 1.00 0.19 C ATOM 916 CG ASP A 64 -14.167 -1.565 3.488 1.00 1.30 C ATOM 917 OD1 ASP A 64 -14.201 -2.596 4.196 1.00 2.21 O ATOM 918 OD2 ASP A 64 -15.157 -0.819 3.360 1.00 1.57 O1- ATOM 0 H ASP A 64 -14.026 -3.302 1.714 1.00 0.14 H new ATOM 0 HA ASP A 64 -11.389 -2.047 1.472 1.00 0.14 H new ATOM 0 HB2 ASP A 64 -12.187 -0.754 3.482 1.00 0.19 H new ATOM 0 HB3 ASP A 64 -13.083 -0.473 2.002 1.00 0.19 H new ATOM 923 N GLN A 65 -11.718 -4.608 3.039 1.00 0.10 N ATOM 924 CA GLN A 65 -11.135 -5.604 3.922 1.00 0.10 C ATOM 925 C GLN A 65 -9.658 -5.796 3.656 1.00 0.08 C ATOM 926 O GLN A 65 -9.153 -6.906 3.670 1.00 0.09 O ATOM 927 CB GLN A 65 -11.860 -6.921 3.793 1.00 0.11 C ATOM 928 CG GLN A 65 -13.347 -6.729 3.724 1.00 0.16 C ATOM 929 CD GLN A 65 -13.958 -6.508 5.082 1.00 0.28 C ATOM 930 OE1 GLN A 65 -13.500 -7.056 6.088 1.00 0.66 O ATOM 931 NE2 GLN A 65 -14.970 -5.678 5.130 1.00 0.34 N ATOM 0 H GLN A 65 -12.274 -5.009 2.284 1.00 0.10 H new ATOM 0 HA GLN A 65 -11.246 -5.235 4.942 1.00 0.10 H new ATOM 0 HB2 GLN A 65 -11.518 -7.439 2.897 1.00 0.11 H new ATOM 0 HB3 GLN A 65 -11.614 -7.557 4.643 1.00 0.11 H new ATOM 0 HG2 GLN A 65 -13.572 -5.876 3.084 1.00 0.16 H new ATOM 0 HG3 GLN A 65 -13.803 -7.604 3.261 1.00 0.16 H new ATOM 0 HE21 GLN A 65 -15.317 -5.247 4.273 1.00 0.34 H new ATOM 0 HE22 GLN A 65 -15.411 -5.463 6.024 1.00 0.34 H new ATOM 940 N TYR A 66 -8.998 -4.733 3.322 1.00 0.07 N ATOM 941 CA TYR A 66 -7.581 -4.778 3.073 1.00 0.06 C ATOM 942 C TYR A 66 -6.856 -4.087 4.196 1.00 0.05 C ATOM 943 O TYR A 66 -7.460 -3.362 4.973 1.00 0.05 O ATOM 944 CB TYR A 66 -7.248 -4.076 1.777 1.00 0.07 C ATOM 945 CG TYR A 66 -7.590 -2.610 1.792 1.00 0.07 C ATOM 946 CD1 TYR A 66 -6.612 -1.659 2.029 1.00 0.08 C ATOM 947 CD2 TYR A 66 -8.887 -2.180 1.569 1.00 0.08 C ATOM 948 CE1 TYR A 66 -6.917 -0.319 2.037 1.00 0.09 C ATOM 949 CE2 TYR A 66 -9.202 -0.838 1.585 1.00 0.09 C ATOM 950 CZ TYR A 66 -8.213 0.082 1.818 1.00 0.09 C ATOM 951 OH TYR A 66 -8.512 1.415 1.806 1.00 0.11 O ATOM 0 H TYR A 66 -9.418 -3.810 3.213 1.00 0.07 H new ATOM 0 HA TYR A 66 -7.273 -5.821 3.006 1.00 0.06 H new ATOM 0 HB2 TYR A 66 -6.184 -4.192 1.571 1.00 0.07 H new ATOM 0 HB3 TYR A 66 -7.785 -4.559 0.961 1.00 0.07 H new ATOM 0 HD1 TYR A 66 -5.595 -1.975 2.210 1.00 0.08 H new ATOM 0 HD2 TYR A 66 -9.663 -2.907 1.380 1.00 0.08 H new ATOM 0 HE1 TYR A 66 -6.144 0.414 2.214 1.00 0.09 H new ATOM 0 HE2 TYR A 66 -10.218 -0.515 1.416 1.00 0.09 H new ATOM 0 HH TYR A 66 -7.692 1.933 1.663 1.00 0.11 H new ATOM 961 N ILE A 67 -5.565 -4.284 4.272 1.00 0.05 N ATOM 962 CA ILE A 67 -4.774 -3.582 5.241 1.00 0.05 C ATOM 963 C ILE A 67 -3.621 -2.903 4.556 1.00 0.05 C ATOM 964 O ILE A 67 -2.629 -3.513 4.219 1.00 0.06 O ATOM 965 CB ILE A 67 -4.239 -4.519 6.336 1.00 0.05 C ATOM 966 CG1 ILE A 67 -5.387 -5.113 7.131 1.00 0.06 C ATOM 967 CG2 ILE A 67 -3.262 -3.786 7.243 1.00 0.06 C ATOM 968 CD1 ILE A 67 -4.943 -6.115 8.157 1.00 0.07 C ATOM 0 H ILE A 67 -5.043 -4.924 3.674 1.00 0.05 H new ATOM 0 HA ILE A 67 -5.417 -2.843 5.719 1.00 0.05 H new ATOM 0 HB ILE A 67 -3.699 -5.337 5.859 1.00 0.05 H new ATOM 0 HG12 ILE A 67 -5.929 -4.309 7.629 1.00 0.06 H new ATOM 0 HG13 ILE A 67 -6.086 -5.591 6.445 1.00 0.06 H new ATOM 0 HG21 ILE A 67 -2.896 -4.468 8.010 1.00 0.06 H new ATOM 0 HG22 ILE A 67 -2.422 -3.420 6.653 1.00 0.06 H new ATOM 0 HG23 ILE A 67 -3.767 -2.944 7.717 1.00 0.06 H new ATOM 0 HD11 ILE A 67 -5.813 -6.500 8.689 1.00 0.07 H new ATOM 0 HD12 ILE A 67 -4.426 -6.938 7.662 1.00 0.07 H new ATOM 0 HD13 ILE A 67 -4.267 -5.636 8.865 1.00 0.07 H new ATOM 980 N LEU A 68 -3.764 -1.640 4.347 1.00 0.05 N ATOM 981 CA LEU A 68 -2.733 -0.874 3.705 1.00 0.06 C ATOM 982 C LEU A 68 -1.885 -0.213 4.782 1.00 0.07 C ATOM 983 O LEU A 68 -2.366 0.000 5.894 1.00 0.11 O ATOM 984 CB LEU A 68 -3.390 0.153 2.809 1.00 0.06 C ATOM 985 CG LEU A 68 -2.469 1.157 2.148 1.00 0.07 C ATOM 986 CD1 LEU A 68 -1.878 0.574 0.880 1.00 0.09 C ATOM 987 CD2 LEU A 68 -3.224 2.438 1.869 1.00 0.10 C ATOM 0 H LEU A 68 -4.591 -1.104 4.611 1.00 0.05 H new ATOM 0 HA LEU A 68 -2.087 -1.504 3.094 1.00 0.06 H new ATOM 0 HB2 LEU A 68 -3.937 -0.375 2.028 1.00 0.06 H new ATOM 0 HB3 LEU A 68 -4.125 0.700 3.399 1.00 0.06 H new ATOM 0 HG LEU A 68 -1.643 1.388 2.821 1.00 0.07 H new ATOM 0 HD11 LEU A 68 -1.218 1.307 0.416 1.00 0.09 H new ATOM 0 HD12 LEU A 68 -1.309 -0.324 1.123 1.00 0.09 H new ATOM 0 HD13 LEU A 68 -2.681 0.319 0.188 1.00 0.09 H new ATOM 0 HD21 LEU A 68 -2.557 3.157 1.393 1.00 0.10 H new ATOM 0 HD22 LEU A 68 -4.064 2.228 1.206 1.00 0.10 H new ATOM 0 HD23 LEU A 68 -3.596 2.853 2.806 1.00 0.10 H new ATOM 999 N GLU A 69 -0.633 0.077 4.484 1.00 0.07 N ATOM 1000 CA GLU A 69 0.228 0.753 5.438 1.00 0.08 C ATOM 1001 C GLU A 69 1.219 1.663 4.752 1.00 0.08 C ATOM 1002 O GLU A 69 1.610 1.435 3.609 1.00 0.09 O ATOM 1003 CB GLU A 69 0.986 -0.252 6.299 1.00 0.11 C ATOM 1004 CG GLU A 69 0.242 -0.656 7.555 1.00 0.17 C ATOM 1005 CD GLU A 69 -0.095 0.531 8.446 1.00 0.42 C ATOM 1006 OE1 GLU A 69 -0.883 0.353 9.397 1.00 0.93 O ATOM 1007 OE2 GLU A 69 0.423 1.648 8.201 1.00 0.76 O1- ATOM 0 H GLU A 69 -0.190 -0.144 3.592 1.00 0.07 H new ATOM 0 HA GLU A 69 -0.421 1.358 6.071 1.00 0.08 H new ATOM 0 HB2 GLU A 69 1.192 -1.143 5.706 1.00 0.11 H new ATOM 0 HB3 GLU A 69 1.949 0.175 6.579 1.00 0.11 H new ATOM 0 HG2 GLU A 69 -0.679 -1.170 7.278 1.00 0.17 H new ATOM 0 HG3 GLU A 69 0.847 -1.367 8.118 1.00 0.17 H new ATOM 1014 N ARG A 70 1.609 2.708 5.463 1.00 0.10 N ATOM 1015 CA ARG A 70 2.656 3.596 4.998 1.00 0.10 C ATOM 1016 C ARG A 70 3.989 2.943 5.224 1.00 0.09 C ATOM 1017 O ARG A 70 4.222 2.327 6.264 1.00 0.10 O ATOM 1018 CB ARG A 70 2.647 4.934 5.732 1.00 0.14 C ATOM 1019 CG ARG A 70 1.273 5.478 6.047 1.00 0.40 C ATOM 1020 CD ARG A 70 0.769 4.970 7.395 1.00 0.30 C ATOM 1021 NE ARG A 70 -0.430 5.664 7.851 1.00 0.84 N ATOM 1022 CZ ARG A 70 -1.345 5.117 8.653 1.00 1.21 C ATOM 1023 NH1 ARG A 70 -1.230 3.847 9.041 1.00 1.48 N1+ ATOM 1024 NH2 ARG A 70 -2.382 5.837 9.057 1.00 1.74 N ATOM 0 H ARG A 70 1.213 2.961 6.368 1.00 0.10 H new ATOM 0 HA ARG A 70 2.479 3.786 3.939 1.00 0.10 H new ATOM 0 HB2 ARG A 70 3.201 4.824 6.664 1.00 0.14 H new ATOM 0 HB3 ARG A 70 3.182 5.667 5.128 1.00 0.14 H new ATOM 0 HG2 ARG A 70 1.305 6.568 6.056 1.00 0.40 H new ATOM 0 HG3 ARG A 70 0.575 5.186 5.262 1.00 0.40 H new ATOM 0 HD2 ARG A 70 0.559 3.903 7.320 1.00 0.30 H new ATOM 0 HD3 ARG A 70 1.556 5.088 8.140 1.00 0.30 H new ATOM 0 HE ARG A 70 -0.578 6.624 7.538 1.00 0.84 H new ATOM 0 HH11 ARG A 70 -0.439 3.287 8.725 1.00 1.48 H new ATOM 0 HH12 ARG A 70 -1.933 3.435 9.654 1.00 1.48 H new ATOM 0 HH21 ARG A 70 -2.479 6.806 8.755 1.00 1.74 H new ATOM 0 HH22 ARG A 70 -3.083 5.422 9.670 1.00 1.74 H new ATOM 1038 N VAL A 71 4.860 3.076 4.255 1.00 0.07 N ATOM 1039 CA VAL A 71 6.113 2.383 4.299 1.00 0.07 C ATOM 1040 C VAL A 71 7.284 3.316 4.100 1.00 0.07 C ATOM 1041 O VAL A 71 8.084 3.486 5.001 1.00 0.08 O ATOM 1042 CB VAL A 71 6.144 1.301 3.228 1.00 0.08 C ATOM 1043 CG1 VAL A 71 7.385 0.454 3.364 1.00 0.07 C ATOM 1044 CG2 VAL A 71 4.897 0.451 3.305 1.00 0.11 C ATOM 0 H VAL A 71 4.720 3.658 3.429 1.00 0.07 H new ATOM 0 HA VAL A 71 6.203 1.936 5.289 1.00 0.07 H new ATOM 0 HB VAL A 71 6.171 1.780 2.249 1.00 0.08 H new ATOM 0 HG11 VAL A 71 7.388 -0.313 2.590 1.00 0.07 H new ATOM 0 HG12 VAL A 71 8.269 1.083 3.255 1.00 0.07 H new ATOM 0 HG13 VAL A 71 7.396 -0.021 4.345 1.00 0.07 H new ATOM 0 HG21 VAL A 71 4.933 -0.318 2.534 1.00 0.11 H new ATOM 0 HG22 VAL A 71 4.838 -0.021 4.286 1.00 0.11 H new ATOM 0 HG23 VAL A 71 4.019 1.078 3.151 1.00 0.11 H new ATOM 1054 N ASN A 72 7.379 3.930 2.932 1.00 0.06 N ATOM 1055 CA ASN A 72 8.596 4.642 2.567 1.00 0.07 C ATOM 1056 C ASN A 72 8.308 5.831 1.676 1.00 0.07 C ATOM 1057 O ASN A 72 7.252 5.911 1.057 1.00 0.08 O ATOM 1058 CB ASN A 72 9.510 3.669 1.850 1.00 0.10 C ATOM 1059 CG ASN A 72 10.931 4.153 1.647 1.00 0.12 C ATOM 1060 OD1 ASN A 72 11.220 4.918 0.735 1.00 0.13 O ATOM 1061 ND2 ASN A 72 11.835 3.661 2.475 1.00 0.14 N ATOM 0 H ASN A 72 6.641 3.951 2.228 1.00 0.06 H new ATOM 0 HA ASN A 72 9.067 5.027 3.471 1.00 0.07 H new ATOM 0 HB2 ASN A 72 9.537 2.737 2.414 1.00 0.10 H new ATOM 0 HB3 ASN A 72 9.078 3.439 0.876 1.00 0.10 H new ATOM 0 HD21 ASN A 72 12.817 3.916 2.368 1.00 0.14 H new ATOM 0 HD22 ASN A 72 11.551 3.027 3.222 1.00 0.14 H new ATOM 1068 N ILE A 73 9.251 6.754 1.622 1.00 0.08 N ATOM 1069 CA ILE A 73 9.164 7.858 0.672 1.00 0.08 C ATOM 1070 C ILE A 73 10.364 7.837 -0.264 1.00 0.09 C ATOM 1071 O ILE A 73 11.497 8.104 0.142 1.00 0.11 O ATOM 1072 CB ILE A 73 9.059 9.254 1.334 1.00 0.08 C ATOM 1073 CG1 ILE A 73 7.730 9.430 2.065 1.00 0.08 C ATOM 1074 CG2 ILE A 73 9.196 10.338 0.279 1.00 0.09 C ATOM 1075 CD1 ILE A 73 7.628 10.738 2.822 1.00 0.10 C ATOM 0 H ILE A 73 10.080 6.766 2.217 1.00 0.08 H new ATOM 0 HA ILE A 73 8.237 7.702 0.121 1.00 0.08 H new ATOM 0 HB ILE A 73 9.866 9.336 2.063 1.00 0.08 H new ATOM 0 HG12 ILE A 73 6.916 9.373 1.342 1.00 0.08 H new ATOM 0 HG13 ILE A 73 7.595 8.604 2.763 1.00 0.08 H new ATOM 0 HG21 ILE A 73 9.121 11.317 0.752 1.00 0.09 H new ATOM 0 HG22 ILE A 73 10.164 10.246 -0.214 1.00 0.09 H new ATOM 0 HG23 ILE A 73 8.401 10.230 -0.459 1.00 0.09 H new ATOM 0 HD11 ILE A 73 6.659 10.797 3.317 1.00 0.10 H new ATOM 0 HD12 ILE A 73 8.421 10.789 3.568 1.00 0.10 H new ATOM 0 HD13 ILE A 73 7.731 11.570 2.126 1.00 0.10 H new ATOM 1087 N VAL A 74 10.103 7.506 -1.515 1.00 0.10 N ATOM 1088 CA VAL A 74 11.141 7.485 -2.540 1.00 0.13 C ATOM 1089 C VAL A 74 10.833 8.535 -3.588 1.00 0.15 C ATOM 1090 O VAL A 74 9.846 8.408 -4.306 1.00 0.15 O ATOM 1091 CB VAL A 74 11.249 6.104 -3.228 1.00 0.15 C ATOM 1092 CG1 VAL A 74 12.169 6.167 -4.439 1.00 0.18 C ATOM 1093 CG2 VAL A 74 11.739 5.050 -2.254 1.00 0.24 C ATOM 0 H VAL A 74 9.176 7.246 -1.852 1.00 0.10 H new ATOM 0 HA VAL A 74 12.093 7.694 -2.051 1.00 0.13 H new ATOM 0 HB VAL A 74 10.251 5.826 -3.567 1.00 0.15 H new ATOM 0 HG11 VAL A 74 12.227 5.183 -4.904 1.00 0.18 H new ATOM 0 HG12 VAL A 74 11.775 6.885 -5.158 1.00 0.18 H new ATOM 0 HG13 VAL A 74 13.165 6.478 -4.124 1.00 0.18 H new ATOM 0 HG21 VAL A 74 11.806 4.088 -2.762 1.00 0.24 H new ATOM 0 HG22 VAL A 74 12.723 5.331 -1.878 1.00 0.24 H new ATOM 0 HG23 VAL A 74 11.041 4.972 -1.421 1.00 0.24 H new ATOM 1103 N ASN A 75 11.647 9.589 -3.640 1.00 0.20 N ATOM 1104 CA ASN A 75 11.443 10.690 -4.592 1.00 0.25 C ATOM 1105 C ASN A 75 10.140 11.438 -4.271 1.00 0.20 C ATOM 1106 O ASN A 75 9.735 12.368 -4.965 1.00 0.25 O ATOM 1107 CB ASN A 75 11.417 10.089 -6.016 1.00 0.29 C ATOM 1108 CG ASN A 75 10.768 10.962 -7.074 1.00 0.33 C ATOM 1109 OD1 ASN A 75 9.443 10.931 -7.130 1.00 0.39 O flip ATOM 1110 ND2 ASN A 75 11.444 11.673 -7.817 1.00 0.31 N flip ATOM 0 H ASN A 75 12.458 9.707 -3.033 1.00 0.20 H new ATOM 0 HA ASN A 75 12.253 11.416 -4.520 1.00 0.25 H new ATOM 0 HB2 ASN A 75 12.441 9.876 -6.322 1.00 0.29 H new ATOM 0 HB3 ASN A 75 10.890 9.136 -5.981 1.00 0.29 H new ATOM 0 HD21 ASN A 75 12.461 11.668 -7.741 1.00 0.31 H new ATOM 0 HD22 ASN A 75 10.987 12.268 -8.508 1.00 0.31 H new ATOM 1117 N GLY A 76 9.549 11.109 -3.140 1.00 0.13 N ATOM 1118 CA GLY A 76 8.237 11.619 -2.831 1.00 0.10 C ATOM 1119 C GLY A 76 7.131 10.765 -3.430 1.00 0.09 C ATOM 1120 O GLY A 76 6.001 11.211 -3.558 1.00 0.11 O ATOM 0 H GLY A 76 9.954 10.498 -2.430 1.00 0.13 H new ATOM 0 HA2 GLY A 76 8.113 11.664 -1.749 1.00 0.10 H new ATOM 0 HA3 GLY A 76 8.149 12.639 -3.205 1.00 0.10 H new ATOM 1124 N ASN A 77 7.457 9.530 -3.784 1.00 0.09 N ATOM 1125 CA ASN A 77 6.493 8.601 -4.374 1.00 0.10 C ATOM 1126 C ASN A 77 5.877 7.702 -3.317 1.00 0.09 C ATOM 1127 O ASN A 77 5.618 6.534 -3.588 1.00 0.10 O ATOM 1128 CB ASN A 77 7.145 7.739 -5.451 1.00 0.14 C ATOM 1129 CG ASN A 77 7.429 8.498 -6.726 1.00 0.23 C ATOM 1130 OD1 ASN A 77 6.721 9.440 -7.076 1.00 0.38 O ATOM 1131 ND2 ASN A 77 8.469 8.090 -7.430 1.00 0.36 N ATOM 0 H ASN A 77 8.393 9.141 -3.672 1.00 0.09 H new ATOM 0 HA ASN A 77 5.707 9.204 -4.829 1.00 0.10 H new ATOM 0 HB2 ASN A 77 8.078 7.329 -5.064 1.00 0.14 H new ATOM 0 HB3 ASN A 77 6.494 6.894 -5.675 1.00 0.14 H new ATOM 0 HD21 ASN A 77 8.712 8.561 -8.301 1.00 0.36 H new ATOM 0 HD22 ASN A 77 9.030 7.304 -7.102 1.00 0.36 H new ATOM 1138 N GLY A 78 5.644 8.281 -2.135 1.00 0.07 N ATOM 1139 CA GLY A 78 5.271 7.540 -0.919 1.00 0.07 C ATOM 1140 C GLY A 78 4.666 6.174 -1.161 1.00 0.06 C ATOM 1141 O GLY A 78 3.587 6.043 -1.743 1.00 0.08 O ATOM 0 H GLY A 78 5.709 9.289 -1.991 1.00 0.07 H new ATOM 0 HA2 GLY A 78 6.158 7.422 -0.297 1.00 0.07 H new ATOM 0 HA3 GLY A 78 4.560 8.140 -0.350 1.00 0.07 H new ATOM 1145 N TYR A 79 5.365 5.162 -0.694 1.00 0.06 N ATOM 1146 CA TYR A 79 4.984 3.785 -0.937 1.00 0.05 C ATOM 1147 C TYR A 79 4.119 3.260 0.175 1.00 0.06 C ATOM 1148 O TYR A 79 4.381 3.483 1.363 1.00 0.06 O ATOM 1149 CB TYR A 79 6.211 2.892 -1.108 1.00 0.06 C ATOM 1150 CG TYR A 79 6.920 3.100 -2.424 1.00 0.07 C ATOM 1151 CD1 TYR A 79 6.996 2.080 -3.362 1.00 0.09 C ATOM 1152 CD2 TYR A 79 7.509 4.319 -2.733 1.00 0.11 C ATOM 1153 CE1 TYR A 79 7.633 2.262 -4.556 1.00 0.13 C ATOM 1154 CE2 TYR A 79 8.149 4.516 -3.931 1.00 0.15 C ATOM 1155 CZ TYR A 79 8.211 3.483 -4.843 1.00 0.15 C ATOM 1156 OH TYR A 79 8.851 3.671 -6.042 1.00 0.19 O ATOM 0 H TYR A 79 6.212 5.269 -0.136 1.00 0.06 H new ATOM 0 HA TYR A 79 4.411 3.766 -1.864 1.00 0.05 H new ATOM 0 HB2 TYR A 79 6.908 3.084 -0.293 1.00 0.06 H new ATOM 0 HB3 TYR A 79 5.907 1.848 -1.028 1.00 0.06 H new ATOM 0 HD1 TYR A 79 6.543 1.124 -3.143 1.00 0.09 H new ATOM 0 HD2 TYR A 79 7.463 5.127 -2.018 1.00 0.11 H new ATOM 0 HE1 TYR A 79 7.685 1.455 -5.272 1.00 0.13 H new ATOM 0 HE2 TYR A 79 8.600 5.471 -4.158 1.00 0.15 H new ATOM 0 HH TYR A 79 8.256 4.144 -6.660 1.00 0.19 H new ATOM 1166 N TYR A 80 3.087 2.570 -0.235 1.00 0.07 N ATOM 1167 CA TYR A 80 2.150 1.957 0.665 1.00 0.07 C ATOM 1168 C TYR A 80 2.059 0.493 0.351 1.00 0.09 C ATOM 1169 O TYR A 80 1.938 0.119 -0.806 1.00 0.13 O ATOM 1170 CB TYR A 80 0.776 2.580 0.495 1.00 0.07 C ATOM 1171 CG TYR A 80 0.630 3.950 1.084 1.00 0.07 C ATOM 1172 CD1 TYR A 80 1.137 5.046 0.414 1.00 0.09 C ATOM 1173 CD2 TYR A 80 0.010 4.147 2.310 1.00 0.09 C ATOM 1174 CE1 TYR A 80 1.038 6.314 0.947 1.00 0.11 C ATOM 1175 CE2 TYR A 80 -0.099 5.412 2.849 1.00 0.11 C ATOM 1176 CZ TYR A 80 0.298 6.470 2.184 1.00 0.11 C ATOM 1177 OH TYR A 80 0.322 7.753 2.699 1.00 0.16 O ATOM 0 H TYR A 80 2.872 2.417 -1.220 1.00 0.07 H new ATOM 0 HA TYR A 80 2.489 2.107 1.690 1.00 0.07 H new ATOM 0 HB2 TYR A 80 0.545 2.631 -0.569 1.00 0.07 H new ATOM 0 HB3 TYR A 80 0.036 1.923 0.951 1.00 0.07 H new ATOM 0 HD1 TYR A 80 1.619 4.908 -0.543 1.00 0.09 H new ATOM 0 HD2 TYR A 80 -0.391 3.301 2.848 1.00 0.09 H new ATOM 0 HE1 TYR A 80 1.496 7.162 0.460 1.00 0.11 H new ATOM 0 HE2 TYR A 80 -0.519 5.533 3.837 1.00 0.11 H new ATOM 0 HH TYR A 80 -0.014 8.382 2.026 1.00 0.16 H new ATOM 1187 N ASN A 81 2.108 -0.341 1.350 1.00 0.10 N ATOM 1188 CA ASN A 81 1.974 -1.760 1.091 1.00 0.14 C ATOM 1189 C ASN A 81 0.584 -2.232 1.450 1.00 0.08 C ATOM 1190 O ASN A 81 -0.039 -1.734 2.387 1.00 0.11 O ATOM 1191 CB ASN A 81 3.056 -2.612 1.773 1.00 0.32 C ATOM 1192 CG ASN A 81 3.327 -2.251 3.214 1.00 0.60 C ATOM 1193 OD1 ASN A 81 2.476 -1.704 3.914 1.00 1.56 O ATOM 1194 ND2 ASN A 81 4.532 -2.559 3.672 1.00 0.33 N ATOM 0 H ASN A 81 2.236 -0.081 2.328 1.00 0.10 H new ATOM 0 HA ASN A 81 2.127 -1.900 0.021 1.00 0.14 H new ATOM 0 HB2 ASN A 81 2.759 -3.660 1.725 1.00 0.32 H new ATOM 0 HB3 ASN A 81 3.983 -2.518 1.208 1.00 0.32 H new ATOM 0 HD21 ASN A 81 4.781 -2.343 4.637 1.00 0.33 H new ATOM 0 HD22 ASN A 81 5.210 -3.012 3.059 1.00 0.33 H new ATOM 1201 N LEU A 82 0.097 -3.172 0.672 1.00 0.06 N ATOM 1202 CA LEU A 82 -1.241 -3.685 0.831 1.00 0.06 C ATOM 1203 C LEU A 82 -1.165 -5.054 1.466 1.00 0.06 C ATOM 1204 O LEU A 82 -0.369 -5.904 1.065 1.00 0.07 O ATOM 1205 CB LEU A 82 -1.921 -3.794 -0.533 1.00 0.08 C ATOM 1206 CG LEU A 82 -3.380 -3.333 -0.610 1.00 0.11 C ATOM 1207 CD1 LEU A 82 -4.213 -4.339 -1.388 1.00 0.19 C ATOM 1208 CD2 LEU A 82 -3.969 -3.116 0.771 1.00 0.08 C ATOM 0 H LEU A 82 0.621 -3.602 -0.090 1.00 0.06 H new ATOM 0 HA LEU A 82 -1.819 -3.011 1.463 1.00 0.06 H new ATOM 0 HB2 LEU A 82 -1.342 -3.213 -1.250 1.00 0.08 H new ATOM 0 HB3 LEU A 82 -1.875 -4.834 -0.855 1.00 0.08 H new ATOM 0 HG LEU A 82 -3.399 -2.377 -1.134 1.00 0.11 H new ATOM 0 HD11 LEU A 82 -5.247 -3.997 -1.434 1.00 0.19 H new ATOM 0 HD12 LEU A 82 -3.817 -4.435 -2.399 1.00 0.19 H new ATOM 0 HD13 LEU A 82 -4.173 -5.308 -0.890 1.00 0.19 H new ATOM 0 HD21 LEU A 82 -5.005 -2.790 0.678 1.00 0.08 H new ATOM 0 HD22 LEU A 82 -3.932 -4.049 1.333 1.00 0.08 H new ATOM 0 HD23 LEU A 82 -3.394 -2.353 1.296 1.00 0.08 H new ATOM 1220 N TYR A 83 -1.974 -5.233 2.471 1.00 0.06 N ATOM 1221 CA TYR A 83 -2.030 -6.458 3.224 1.00 0.06 C ATOM 1222 C TYR A 83 -3.436 -7.007 3.219 1.00 0.06 C ATOM 1223 O TYR A 83 -4.400 -6.293 2.940 1.00 0.05 O ATOM 1224 CB TYR A 83 -1.601 -6.188 4.664 1.00 0.06 C ATOM 1225 CG TYR A 83 -0.156 -5.804 4.803 1.00 0.09 C ATOM 1226 CD1 TYR A 83 0.846 -6.728 4.597 1.00 0.11 C ATOM 1227 CD2 TYR A 83 0.203 -4.508 5.146 1.00 0.11 C ATOM 1228 CE1 TYR A 83 2.168 -6.380 4.728 1.00 0.14 C ATOM 1229 CE2 TYR A 83 1.524 -4.153 5.278 1.00 0.15 C ATOM 1230 CZ TYR A 83 2.505 -5.093 5.070 1.00 0.16 C ATOM 1231 OH TYR A 83 3.825 -4.748 5.211 1.00 0.19 O ATOM 0 H TYR A 83 -2.626 -4.520 2.798 1.00 0.06 H new ATOM 0 HA TYR A 83 -1.360 -7.186 2.767 1.00 0.06 H new ATOM 0 HB2 TYR A 83 -2.220 -5.391 5.075 1.00 0.06 H new ATOM 0 HB3 TYR A 83 -1.790 -7.079 5.263 1.00 0.06 H new ATOM 0 HD1 TYR A 83 0.587 -7.742 4.328 1.00 0.11 H new ATOM 0 HD2 TYR A 83 -0.566 -3.768 5.311 1.00 0.11 H new ATOM 0 HE1 TYR A 83 2.941 -7.116 4.563 1.00 0.14 H new ATOM 0 HE2 TYR A 83 1.790 -3.141 5.544 1.00 0.15 H new ATOM 0 HH TYR A 83 4.390 -5.517 4.988 1.00 0.19 H new ATOM 1241 N LYS A 84 -3.535 -8.280 3.503 1.00 0.07 N ATOM 1242 CA LYS A 84 -4.806 -8.920 3.717 1.00 0.08 C ATOM 1243 C LYS A 84 -5.298 -8.587 5.113 1.00 0.08 C ATOM 1244 O LYS A 84 -4.514 -8.102 5.921 1.00 0.08 O ATOM 1245 CB LYS A 84 -4.628 -10.422 3.547 1.00 0.09 C ATOM 1246 CG LYS A 84 -4.405 -10.825 2.114 1.00 0.10 C ATOM 1247 CD LYS A 84 -4.154 -12.316 1.978 1.00 0.11 C ATOM 1248 CE LYS A 84 -4.274 -12.757 0.539 1.00 0.17 C ATOM 1249 NZ LYS A 84 -4.184 -14.233 0.389 1.00 0.57 N1+ ATOM 0 H LYS A 84 -2.733 -8.904 3.593 1.00 0.07 H new ATOM 0 HA LYS A 84 -5.544 -8.568 2.996 1.00 0.08 H new ATOM 0 HB2 LYS A 84 -3.782 -10.753 4.149 1.00 0.09 H new ATOM 0 HB3 LYS A 84 -5.511 -10.933 3.930 1.00 0.09 H new ATOM 0 HG2 LYS A 84 -5.275 -10.548 1.519 1.00 0.10 H new ATOM 0 HG3 LYS A 84 -3.555 -10.275 1.710 1.00 0.10 H new ATOM 0 HD2 LYS A 84 -3.160 -12.557 2.354 1.00 0.11 H new ATOM 0 HD3 LYS A 84 -4.868 -12.866 2.591 1.00 0.11 H new ATOM 0 HE2 LYS A 84 -5.225 -12.411 0.134 1.00 0.17 H new ATOM 0 HE3 LYS A 84 -3.486 -12.286 -0.049 1.00 0.17 H new ATOM 0 HZ1 LYS A 84 -4.272 -14.486 -0.616 1.00 0.57 H new ATOM 0 HZ2 LYS A 84 -3.266 -14.563 0.750 1.00 0.57 H new ATOM 0 HZ3 LYS A 84 -4.951 -14.684 0.928 1.00 0.57 H new ATOM 1263 N PRO A 85 -6.582 -8.828 5.430 1.00 0.08 N ATOM 1264 CA PRO A 85 -7.108 -8.604 6.780 1.00 0.09 C ATOM 1265 C PRO A 85 -6.311 -9.344 7.838 1.00 0.10 C ATOM 1266 O PRO A 85 -6.345 -8.998 9.018 1.00 0.12 O ATOM 1267 CB PRO A 85 -8.517 -9.169 6.738 1.00 0.10 C ATOM 1268 CG PRO A 85 -8.897 -9.208 5.299 1.00 0.11 C ATOM 1269 CD PRO A 85 -7.620 -9.294 4.499 1.00 0.10 C ATOM 0 HA PRO A 85 -7.062 -7.547 7.042 1.00 0.09 H new ATOM 0 HB2 PRO A 85 -8.552 -10.165 7.179 1.00 0.10 H new ATOM 0 HB3 PRO A 85 -9.206 -8.545 7.307 1.00 0.10 H new ATOM 0 HG2 PRO A 85 -9.537 -10.066 5.094 1.00 0.11 H new ATOM 0 HG3 PRO A 85 -9.462 -8.316 5.026 1.00 0.11 H new ATOM 0 HD2 PRO A 85 -7.427 -10.313 4.164 1.00 0.10 H new ATOM 0 HD3 PRO A 85 -7.665 -8.669 3.607 1.00 0.10 H new ATOM 1277 N ASP A 86 -5.595 -10.364 7.403 1.00 0.11 N ATOM 1278 CA ASP A 86 -4.815 -11.173 8.292 1.00 0.13 C ATOM 1279 C ASP A 86 -3.380 -10.689 8.323 1.00 0.11 C ATOM 1280 O ASP A 86 -2.545 -11.249 9.025 1.00 0.16 O ATOM 1281 CB ASP A 86 -4.868 -12.615 7.842 1.00 0.20 C ATOM 1282 CG ASP A 86 -4.035 -12.886 6.606 1.00 1.25 C ATOM 1283 OD1 ASP A 86 -2.844 -13.212 6.753 1.00 1.85 O ATOM 1284 OD2 ASP A 86 -4.568 -12.770 5.483 1.00 1.93 O1- ATOM 0 H ASP A 86 -5.544 -10.646 6.424 1.00 0.11 H new ATOM 0 HA ASP A 86 -5.227 -11.095 9.298 1.00 0.13 H new ATOM 0 HB2 ASP A 86 -4.521 -13.255 8.653 1.00 0.20 H new ATOM 0 HB3 ASP A 86 -5.904 -12.888 7.641 1.00 0.20 H new ATOM 1289 N GLY A 87 -3.111 -9.641 7.553 1.00 0.09 N ATOM 1290 CA GLY A 87 -1.805 -9.024 7.554 1.00 0.10 C ATOM 1291 C GLY A 87 -0.882 -9.578 6.487 1.00 0.10 C ATOM 1292 O GLY A 87 0.266 -9.166 6.387 1.00 0.11 O ATOM 0 H GLY A 87 -3.785 -9.206 6.923 1.00 0.09 H new ATOM 0 HA2 GLY A 87 -1.918 -7.950 7.406 1.00 0.10 H new ATOM 0 HA3 GLY A 87 -1.345 -9.164 8.532 1.00 0.10 H new ATOM 1296 N THR A 88 -1.375 -10.490 5.668 1.00 0.10 N ATOM 1297 CA THR A 88 -0.560 -11.061 4.611 1.00 0.10 C ATOM 1298 C THR A 88 -0.147 -10.007 3.584 1.00 0.08 C ATOM 1299 O THR A 88 -0.996 -9.345 2.984 1.00 0.09 O ATOM 1300 CB THR A 88 -1.301 -12.205 3.905 1.00 0.13 C ATOM 1301 OG1 THR A 88 -1.259 -13.395 4.702 1.00 0.17 O ATOM 1302 CG2 THR A 88 -0.705 -12.465 2.536 1.00 0.13 C ATOM 0 H THR A 88 -2.329 -10.849 5.714 1.00 0.10 H new ATOM 0 HA THR A 88 0.341 -11.454 5.081 1.00 0.10 H new ATOM 0 HB THR A 88 -2.342 -11.910 3.775 1.00 0.13 H new ATOM 0 HG1 THR A 88 -1.801 -13.268 5.509 1.00 0.17 H new ATOM 0 HG21 THR A 88 -1.245 -13.279 2.053 1.00 0.13 H new ATOM 0 HG22 THR A 88 -0.786 -11.565 1.927 1.00 0.13 H new ATOM 0 HG23 THR A 88 0.345 -12.738 2.642 1.00 0.13 H new ATOM 1310 N TYR A 89 1.165 -9.840 3.423 1.00 0.08 N ATOM 1311 CA TYR A 89 1.714 -8.966 2.393 1.00 0.08 C ATOM 1312 C TYR A 89 1.243 -9.354 1.006 1.00 0.08 C ATOM 1313 O TYR A 89 1.406 -10.493 0.558 1.00 0.11 O ATOM 1314 CB TYR A 89 3.237 -8.995 2.437 1.00 0.09 C ATOM 1315 CG TYR A 89 3.890 -8.117 1.392 1.00 0.09 C ATOM 1316 CD1 TYR A 89 4.343 -8.654 0.192 1.00 0.11 C ATOM 1317 CD2 TYR A 89 4.041 -6.751 1.597 1.00 0.12 C ATOM 1318 CE1 TYR A 89 4.926 -7.855 -0.772 1.00 0.14 C ATOM 1319 CE2 TYR A 89 4.625 -5.948 0.639 1.00 0.15 C ATOM 1320 CZ TYR A 89 5.065 -6.505 -0.544 1.00 0.16 C ATOM 1321 OH TYR A 89 5.642 -5.707 -1.507 1.00 0.20 O ATOM 0 H TYR A 89 1.869 -10.303 3.998 1.00 0.08 H new ATOM 0 HA TYR A 89 1.354 -7.958 2.601 1.00 0.08 H new ATOM 0 HB2 TYR A 89 3.570 -8.678 3.425 1.00 0.09 H new ATOM 0 HB3 TYR A 89 3.577 -10.022 2.301 1.00 0.09 H new ATOM 0 HD1 TYR A 89 4.237 -9.713 0.011 1.00 0.11 H new ATOM 0 HD2 TYR A 89 3.696 -6.311 2.521 1.00 0.12 H new ATOM 0 HE1 TYR A 89 5.271 -8.287 -1.700 1.00 0.14 H new ATOM 0 HE2 TYR A 89 4.737 -4.888 0.814 1.00 0.15 H new ATOM 0 HH TYR A 89 5.689 -6.198 -2.354 1.00 0.20 H new ATOM 1331 N LEU A 90 0.665 -8.379 0.346 1.00 0.07 N ATOM 1332 CA LEU A 90 0.189 -8.523 -1.008 1.00 0.07 C ATOM 1333 C LEU A 90 1.134 -7.829 -1.987 1.00 0.06 C ATOM 1334 O LEU A 90 1.672 -8.459 -2.900 1.00 0.08 O ATOM 1335 CB LEU A 90 -1.200 -7.922 -1.067 1.00 0.08 C ATOM 1336 CG LEU A 90 -2.198 -8.592 -0.129 1.00 0.09 C ATOM 1337 CD1 LEU A 90 -3.496 -7.810 -0.093 1.00 0.12 C ATOM 1338 CD2 LEU A 90 -2.439 -10.036 -0.541 1.00 0.12 C ATOM 0 H LEU A 90 0.510 -7.451 0.740 1.00 0.07 H new ATOM 0 HA LEU A 90 0.154 -9.574 -1.294 1.00 0.07 H new ATOM 0 HB2 LEU A 90 -1.138 -6.862 -0.821 1.00 0.08 H new ATOM 0 HB3 LEU A 90 -1.573 -7.991 -2.089 1.00 0.08 H new ATOM 0 HG LEU A 90 -1.778 -8.599 0.877 1.00 0.09 H new ATOM 0 HD11 LEU A 90 -4.198 -8.301 0.581 1.00 0.12 H new ATOM 0 HD12 LEU A 90 -3.301 -6.798 0.261 1.00 0.12 H new ATOM 0 HD13 LEU A 90 -3.924 -7.768 -1.095 1.00 0.12 H new ATOM 0 HD21 LEU A 90 -3.154 -10.495 0.142 1.00 0.12 H new ATOM 0 HD22 LEU A 90 -2.837 -10.063 -1.555 1.00 0.12 H new ATOM 0 HD23 LEU A 90 -1.499 -10.586 -0.505 1.00 0.12 H new ATOM 1350 N PHE A 91 1.342 -6.529 -1.780 1.00 0.06 N ATOM 1351 CA PHE A 91 2.275 -5.752 -2.607 1.00 0.06 C ATOM 1352 C PHE A 91 2.621 -4.419 -1.969 1.00 0.05 C ATOM 1353 O PHE A 91 2.083 -4.057 -0.928 1.00 0.07 O ATOM 1354 CB PHE A 91 1.719 -5.476 -4.008 1.00 0.07 C ATOM 1355 CG PHE A 91 0.345 -4.877 -4.049 1.00 0.08 C ATOM 1356 CD1 PHE A 91 -0.779 -5.684 -4.189 1.00 0.12 C ATOM 1357 CD2 PHE A 91 0.171 -3.510 -3.926 1.00 0.08 C ATOM 1358 CE1 PHE A 91 -2.033 -5.136 -4.205 1.00 0.15 C ATOM 1359 CE2 PHE A 91 -1.088 -2.960 -3.944 1.00 0.10 C ATOM 1360 CZ PHE A 91 -2.189 -3.769 -4.169 1.00 0.13 C ATOM 0 H PHE A 91 0.879 -5.989 -1.049 1.00 0.06 H new ATOM 0 HA PHE A 91 3.171 -6.368 -2.687 1.00 0.06 H new ATOM 0 HB2 PHE A 91 2.405 -4.806 -4.527 1.00 0.07 H new ATOM 0 HB3 PHE A 91 1.705 -6.412 -4.566 1.00 0.07 H new ATOM 0 HD1 PHE A 91 -0.661 -6.753 -4.286 1.00 0.12 H new ATOM 0 HD2 PHE A 91 1.033 -2.869 -3.815 1.00 0.08 H new ATOM 0 HE1 PHE A 91 -2.901 -5.777 -4.246 1.00 0.15 H new ATOM 0 HE2 PHE A 91 -1.218 -1.900 -3.783 1.00 0.10 H new ATOM 0 HZ PHE A 91 -3.165 -3.330 -4.315 1.00 0.13 H new ATOM 1370 N THR A 92 3.522 -3.704 -2.624 1.00 0.05 N ATOM 1371 CA THR A 92 3.874 -2.344 -2.253 1.00 0.05 C ATOM 1372 C THR A 92 3.569 -1.419 -3.414 1.00 0.05 C ATOM 1373 O THR A 92 4.056 -1.620 -4.518 1.00 0.09 O ATOM 1374 CB THR A 92 5.356 -2.209 -1.878 1.00 0.08 C ATOM 1375 OG1 THR A 92 5.662 -3.020 -0.738 1.00 0.14 O ATOM 1376 CG2 THR A 92 5.693 -0.754 -1.599 1.00 0.09 C ATOM 0 H THR A 92 4.033 -4.055 -3.434 1.00 0.05 H new ATOM 0 HA THR A 92 3.285 -2.076 -1.376 1.00 0.05 H new ATOM 0 HB THR A 92 5.961 -2.555 -2.716 1.00 0.08 H new ATOM 0 HG1 THR A 92 5.656 -3.965 -0.998 1.00 0.14 H new ATOM 0 HG21 THR A 92 6.747 -0.669 -1.334 1.00 0.09 H new ATOM 0 HG22 THR A 92 5.493 -0.157 -2.489 1.00 0.09 H new ATOM 0 HG23 THR A 92 5.081 -0.391 -0.774 1.00 0.09 H new ATOM 1384 N LEU A 93 2.766 -0.416 -3.171 1.00 0.05 N ATOM 1385 CA LEU A 93 2.302 0.449 -4.224 1.00 0.05 C ATOM 1386 C LEU A 93 2.875 1.838 -4.081 1.00 0.06 C ATOM 1387 O LEU A 93 3.361 2.235 -3.022 1.00 0.06 O ATOM 1388 CB LEU A 93 0.788 0.483 -4.214 1.00 0.05 C ATOM 1389 CG LEU A 93 0.175 1.234 -3.045 1.00 0.05 C ATOM 1390 CD1 LEU A 93 -0.172 2.669 -3.436 1.00 0.06 C ATOM 1391 CD2 LEU A 93 -1.035 0.478 -2.540 1.00 0.06 C ATOM 0 H LEU A 93 2.417 -0.177 -2.243 1.00 0.05 H new ATOM 0 HA LEU A 93 2.644 0.056 -5.181 1.00 0.05 H new ATOM 0 HB2 LEU A 93 0.443 0.939 -5.142 1.00 0.05 H new ATOM 0 HB3 LEU A 93 0.416 -0.541 -4.205 1.00 0.05 H new ATOM 0 HG LEU A 93 0.903 1.298 -2.236 1.00 0.05 H new ATOM 0 HD11 LEU A 93 -0.609 3.184 -2.580 1.00 0.06 H new ATOM 0 HD12 LEU A 93 0.733 3.190 -3.749 1.00 0.06 H new ATOM 0 HD13 LEU A 93 -0.888 2.659 -4.258 1.00 0.06 H new ATOM 0 HD21 LEU A 93 -1.476 1.016 -1.701 1.00 0.06 H new ATOM 0 HD22 LEU A 93 -1.769 0.390 -3.341 1.00 0.06 H new ATOM 0 HD23 LEU A 93 -0.732 -0.517 -2.214 1.00 0.06 H new ATOM 1403 N ASN A 94 2.792 2.555 -5.167 1.00 0.06 N ATOM 1404 CA ASN A 94 3.244 3.920 -5.251 1.00 0.08 C ATOM 1405 C ASN A 94 2.019 4.787 -5.243 1.00 0.09 C ATOM 1406 O ASN A 94 1.249 4.755 -6.180 1.00 0.15 O ATOM 1407 CB ASN A 94 3.965 4.127 -6.573 1.00 0.09 C ATOM 1408 CG ASN A 94 4.975 5.256 -6.564 1.00 0.19 C ATOM 1409 OD1 ASN A 94 6.146 5.041 -6.286 1.00 1.15 O ATOM 1410 ND2 ASN A 94 4.540 6.461 -6.896 1.00 0.87 N ATOM 0 H ASN A 94 2.400 2.200 -6.039 1.00 0.06 H new ATOM 0 HA ASN A 94 3.915 4.159 -4.426 1.00 0.08 H new ATOM 0 HB2 ASN A 94 4.474 3.202 -6.844 1.00 0.09 H new ATOM 0 HB3 ASN A 94 3.226 4.323 -7.350 1.00 0.09 H new ATOM 0 HD21 ASN A 94 5.189 7.247 -6.926 1.00 0.87 H new ATOM 0 HD22 ASN A 94 3.556 6.603 -7.122 1.00 0.87 H new ATOM 1417 N CYS A 95 1.827 5.544 -4.199 1.00 0.07 N ATOM 1418 CA CYS A 95 0.627 6.339 -4.067 1.00 0.07 C ATOM 1419 C CYS A 95 0.581 7.379 -5.170 1.00 0.08 C ATOM 1420 O CYS A 95 -0.460 7.625 -5.765 1.00 0.10 O ATOM 1421 CB CYS A 95 0.616 7.020 -2.706 1.00 0.09 C ATOM 1422 SG CYS A 95 1.850 8.315 -2.514 1.00 0.18 S ATOM 0 H CYS A 95 2.484 5.631 -3.423 1.00 0.07 H new ATOM 0 HA CYS A 95 -0.248 5.695 -4.151 1.00 0.07 H new ATOM 0 HB2 CYS A 95 -0.372 7.448 -2.535 1.00 0.09 H new ATOM 0 HB3 CYS A 95 0.775 6.266 -1.935 1.00 0.09 H new ATOM 0 HG CYS A 95 2.991 7.783 -2.191 1.00 0.18 H new ATOM 1428 N LYS A 96 1.746 7.919 -5.486 1.00 0.09 N ATOM 1429 CA LYS A 96 1.853 9.061 -6.361 1.00 0.10 C ATOM 1430 C LYS A 96 1.555 8.689 -7.799 1.00 0.11 C ATOM 1431 O LYS A 96 1.262 9.551 -8.626 1.00 0.17 O ATOM 1432 CB LYS A 96 3.246 9.660 -6.225 1.00 0.10 C ATOM 1433 CG LYS A 96 3.388 10.515 -5.002 1.00 0.11 C ATOM 1434 CD LYS A 96 2.886 11.913 -5.247 1.00 0.18 C ATOM 1435 CE LYS A 96 3.662 12.879 -4.395 1.00 0.22 C ATOM 1436 NZ LYS A 96 3.313 14.291 -4.689 1.00 0.31 N1+ ATOM 0 H LYS A 96 2.641 7.574 -5.140 1.00 0.09 H new ATOM 0 HA LYS A 96 1.110 9.803 -6.069 1.00 0.10 H new ATOM 0 HB2 LYS A 96 3.981 8.856 -6.189 1.00 0.10 H new ATOM 0 HB3 LYS A 96 3.469 10.257 -7.109 1.00 0.10 H new ATOM 0 HG2 LYS A 96 2.834 10.067 -4.177 1.00 0.11 H new ATOM 0 HG3 LYS A 96 4.435 10.550 -4.701 1.00 0.11 H new ATOM 0 HD2 LYS A 96 2.995 12.171 -6.300 1.00 0.18 H new ATOM 0 HD3 LYS A 96 1.824 11.976 -5.012 1.00 0.18 H new ATOM 0 HE2 LYS A 96 3.468 12.670 -3.343 1.00 0.22 H new ATOM 0 HE3 LYS A 96 4.729 12.729 -4.558 1.00 0.22 H new ATOM 0 HZ1 LYS A 96 3.872 14.921 -4.079 1.00 0.31 H new ATOM 0 HZ2 LYS A 96 3.522 14.500 -5.686 1.00 0.31 H new ATOM 0 HZ3 LYS A 96 2.300 14.443 -4.509 1.00 0.31 H new ATOM 1450 N THR A 97 1.619 7.403 -8.096 1.00 0.11 N ATOM 1451 CA THR A 97 1.401 6.947 -9.451 1.00 0.11 C ATOM 1452 C THR A 97 0.332 5.865 -9.498 1.00 0.11 C ATOM 1453 O THR A 97 -0.227 5.563 -10.553 1.00 0.12 O ATOM 1454 CB THR A 97 2.712 6.411 -10.030 1.00 0.12 C ATOM 1455 OG1 THR A 97 3.088 5.217 -9.339 1.00 0.11 O ATOM 1456 CG2 THR A 97 3.814 7.447 -9.870 1.00 0.15 C ATOM 0 H THR A 97 1.819 6.664 -7.422 1.00 0.11 H new ATOM 0 HA THR A 97 1.056 7.791 -10.048 1.00 0.11 H new ATOM 0 HB THR A 97 2.569 6.196 -11.089 1.00 0.12 H new ATOM 0 HG1 THR A 97 3.951 4.900 -9.679 1.00 0.11 H new ATOM 0 HG21 THR A 97 4.743 7.057 -10.285 1.00 0.15 H new ATOM 0 HG22 THR A 97 3.536 8.359 -10.398 1.00 0.15 H new ATOM 0 HG23 THR A 97 3.954 7.669 -8.812 1.00 0.15 H new ATOM 1464 N GLY A 98 0.053 5.288 -8.333 1.00 0.10 N ATOM 1465 CA GLY A 98 -0.876 4.191 -8.235 1.00 0.10 C ATOM 1466 C GLY A 98 -0.302 2.922 -8.835 1.00 0.10 C ATOM 1467 O GLY A 98 -1.032 1.987 -9.168 1.00 0.13 O ATOM 0 H GLY A 98 0.465 5.572 -7.444 1.00 0.10 H new ATOM 0 HA2 GLY A 98 -1.128 4.018 -7.189 1.00 0.10 H new ATOM 0 HA3 GLY A 98 -1.802 4.450 -8.747 1.00 0.10 H new ATOM 1471 N TYR A 99 1.015 2.918 -9.007 1.00 0.10 N ATOM 1472 CA TYR A 99 1.743 1.747 -9.417 1.00 0.12 C ATOM 1473 C TYR A 99 1.824 0.790 -8.243 1.00 0.09 C ATOM 1474 O TYR A 99 1.622 1.197 -7.106 1.00 0.09 O ATOM 1475 CB TYR A 99 3.143 2.178 -9.845 1.00 0.18 C ATOM 1476 CG TYR A 99 3.886 1.162 -10.660 1.00 0.33 C ATOM 1477 CD1 TYR A 99 3.579 0.980 -11.992 1.00 0.43 C ATOM 1478 CD2 TYR A 99 4.899 0.402 -10.101 1.00 0.48 C ATOM 1479 CE1 TYR A 99 4.264 0.059 -12.759 1.00 0.60 C ATOM 1480 CE2 TYR A 99 5.590 -0.525 -10.855 1.00 0.64 C ATOM 1481 CZ TYR A 99 5.269 -0.693 -12.185 1.00 0.69 C ATOM 1482 OH TYR A 99 5.963 -1.607 -12.946 1.00 0.85 O ATOM 0 H TYR A 99 1.602 3.739 -8.862 1.00 0.10 H new ATOM 0 HA TYR A 99 1.246 1.249 -10.250 1.00 0.12 H new ATOM 0 HB2 TYR A 99 3.065 3.100 -10.421 1.00 0.18 H new ATOM 0 HB3 TYR A 99 3.727 2.407 -8.954 1.00 0.18 H new ATOM 0 HD1 TYR A 99 2.791 1.566 -12.442 1.00 0.43 H new ATOM 0 HD2 TYR A 99 5.152 0.536 -9.060 1.00 0.48 H new ATOM 0 HE1 TYR A 99 4.015 -0.072 -13.802 1.00 0.60 H new ATOM 0 HE2 TYR A 99 6.376 -1.114 -10.406 1.00 0.64 H new ATOM 0 HH TYR A 99 6.637 -2.051 -12.390 1.00 0.85 H new ATOM 1492 N PHE A 100 2.111 -0.466 -8.500 1.00 0.10 N ATOM 1493 CA PHE A 100 2.263 -1.424 -7.424 1.00 0.09 C ATOM 1494 C PHE A 100 3.257 -2.504 -7.782 1.00 0.10 C ATOM 1495 O PHE A 100 3.308 -2.979 -8.915 1.00 0.13 O ATOM 1496 CB PHE A 100 0.915 -2.014 -6.998 1.00 0.10 C ATOM 1497 CG PHE A 100 0.062 -2.516 -8.125 1.00 0.13 C ATOM 1498 CD1 PHE A 100 -0.783 -1.661 -8.811 1.00 0.13 C ATOM 1499 CD2 PHE A 100 0.122 -3.844 -8.506 1.00 0.17 C ATOM 1500 CE1 PHE A 100 -1.556 -2.124 -9.859 1.00 0.16 C ATOM 1501 CE2 PHE A 100 -0.650 -4.316 -9.551 1.00 0.20 C ATOM 1502 CZ PHE A 100 -1.544 -3.436 -10.196 1.00 0.20 C ATOM 0 H PHE A 100 2.243 -0.848 -9.437 1.00 0.10 H new ATOM 0 HA PHE A 100 2.664 -0.887 -6.564 1.00 0.09 H new ATOM 0 HB2 PHE A 100 1.097 -2.836 -6.305 1.00 0.10 H new ATOM 0 HB3 PHE A 100 0.358 -1.253 -6.451 1.00 0.10 H new ATOM 0 HD1 PHE A 100 -0.839 -0.621 -8.524 1.00 0.13 H new ATOM 0 HD2 PHE A 100 0.780 -4.521 -7.981 1.00 0.17 H new ATOM 0 HE1 PHE A 100 -2.175 -1.434 -10.414 1.00 0.16 H new ATOM 0 HE2 PHE A 100 -0.570 -5.345 -9.869 1.00 0.20 H new ATOM 0 HZ PHE A 100 -2.216 -3.807 -10.956 1.00 0.20 H new ATOM 1512 N VAL A 101 4.051 -2.861 -6.795 1.00 0.08 N ATOM 1513 CA VAL A 101 5.142 -3.794 -6.962 1.00 0.09 C ATOM 1514 C VAL A 101 4.801 -5.097 -6.261 1.00 0.10 C ATOM 1515 O VAL A 101 4.252 -5.088 -5.162 1.00 0.12 O ATOM 1516 CB VAL A 101 6.463 -3.207 -6.394 1.00 0.10 C ATOM 1517 CG1 VAL A 101 6.535 -1.708 -6.649 1.00 0.12 C ATOM 1518 CG2 VAL A 101 6.626 -3.502 -4.910 1.00 0.10 C ATOM 0 H VAL A 101 3.955 -2.507 -5.843 1.00 0.08 H new ATOM 0 HA VAL A 101 5.288 -3.981 -8.026 1.00 0.09 H new ATOM 0 HB VAL A 101 7.286 -3.695 -6.916 1.00 0.10 H new ATOM 0 HG11 VAL A 101 7.467 -1.314 -6.244 1.00 0.12 H new ATOM 0 HG12 VAL A 101 6.497 -1.519 -7.722 1.00 0.12 H new ATOM 0 HG13 VAL A 101 5.692 -1.216 -6.164 1.00 0.12 H new ATOM 0 HG21 VAL A 101 7.563 -3.073 -4.555 1.00 0.10 H new ATOM 0 HG22 VAL A 101 5.794 -3.064 -4.358 1.00 0.10 H new ATOM 0 HG23 VAL A 101 6.638 -4.581 -4.753 1.00 0.10 H new ATOM 1528 N GLY A 102 5.111 -6.206 -6.898 1.00 0.11 N ATOM 1529 CA GLY A 102 4.764 -7.494 -6.329 1.00 0.16 C ATOM 1530 C GLY A 102 5.744 -7.941 -5.267 1.00 0.23 C ATOM 1531 O GLY A 102 5.904 -7.278 -4.241 1.00 0.49 O ATOM 0 H GLY A 102 5.595 -6.245 -7.795 1.00 0.11 H new ATOM 0 HA2 GLY A 102 3.765 -7.439 -5.897 1.00 0.16 H new ATOM 0 HA3 GLY A 102 4.728 -8.240 -7.123 1.00 0.16 H new