USER MOD reduce.3.24.130724 H: found=0, std=0, add=696, rem=0, adj=25 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 39 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 96 LYS NZ :NH3+ -120:sc= 0.023 (180deg=0) USER MOD Set 2.1: A 94 ASN : amide:sc= -1.92 K(o=-2.4,f=-11!) USER MOD Set 2.2: A 97 THR OG1 : rot -170:sc= -0.522 USER MOD Set 3.1: A 24 SER OG : rot -117:sc= 1.31 USER MOD Set 3.2: A 28 TYR OH : rot 80:sc= 1.51 USER MOD Set 3.3: A 81 ASN : amide:sc= -3.22! C(o=3.6!,f=-1.9!) USER MOD Set 3.4: A 83 TYR OH : rot -134:sc= 1.76 USER MOD Set 3.5: A 89 TYR OH : rot 180:sc= 0.451 USER MOD Set 3.6: A 92 THR OG1 : rot -86:sc= 1.77 USER MOD Set 4.1: A 20 GLN : amide:sc= -0.7 X(o=-0.7,f=-0.88) USER MOD Set 4.2: A 88 THR OG1 : rot 180:sc= 0 USER MOD Set 5.1: A 75 ASN : amide:sc= -2.37 K(o=-3.4,f=-0.76) USER MOD Set 5.2: A 77 ASN : amide:sc= -0.996 K(o=-3.4,f=-2.6!) USER MOD Set 6.1: A 29 ASN : amide:sc= -16.3! C(o=-20!,f=-21!) USER MOD Set 6.2: A 72 ASN : amide:sc= -3.49 K(o=-20,f=-21!) USER MOD Set 7.1: A 9 ASN : amide:sc= -1.45 K(o=-0.86,f=0.96) USER MOD Set 7.2: A 66 TYR OH : rot 11:sc= 0.594 USER MOD Single : A 10 MET CE :methyl -118:sc= -0.353 (180deg=-2.36!) USER MOD Single : A 13 SER OG : rot 180:sc= -0.128 USER MOD Single : A 14 SER OG : rot 158:sc= 1.25 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.201 K(o=-0.2,f=-0.78) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -34:sc= 0.0517 USER MOD Single : A 37 ASN : amide:sc= -4.85! K(o=-4.9!,f=-0.31) USER MOD Single : A 38 ASN : amide:sc= 0.963 K(o=0.96,f=-3!) USER MOD Single : A 50 GLN : amide:sc= -1.59 K(o=-1.6,f=0) USER MOD Single : A 54 THR OG1 : rot 82:sc= 0.0283 USER MOD Single : A 55 SER OG : rot -72:sc= -0.424 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0.22 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 GLN : amide:sc= -0.0262 K(o=-0.026,f=-0.99) USER MOD Single : A 79 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 TYR OH : rot 55:sc= -1.44! USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 95 CYS SG : rot -147:sc= -4.03! USER MOD Single : A 99 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 106 N VAL A 8 -9.434 6.248 -0.439 1.00 0.30 N ATOM 107 CA VAL A 8 -8.013 6.189 -0.105 1.00 0.24 C ATOM 108 C VAL A 8 -7.785 6.118 1.410 1.00 0.19 C ATOM 109 O VAL A 8 -7.689 7.142 2.090 1.00 0.28 O ATOM 110 CB VAL A 8 -7.229 7.387 -0.669 1.00 0.32 C ATOM 111 CG1 VAL A 8 -5.746 7.262 -0.355 1.00 0.31 C ATOM 112 CG2 VAL A 8 -7.455 7.527 -2.169 1.00 0.45 C ATOM 0 HA VAL A 8 -7.641 5.276 -0.569 1.00 0.24 H new ATOM 0 HB VAL A 8 -7.602 8.290 -0.185 1.00 0.32 H new ATOM 0 HG11 VAL A 8 -5.214 8.121 -0.764 1.00 0.31 H new ATOM 0 HG12 VAL A 8 -5.604 7.228 0.725 1.00 0.31 H new ATOM 0 HG13 VAL A 8 -5.356 6.347 -0.801 1.00 0.31 H new ATOM 0 HG21 VAL A 8 -6.890 8.381 -2.544 1.00 0.45 H new ATOM 0 HG22 VAL A 8 -7.120 6.621 -2.674 1.00 0.45 H new ATOM 0 HG23 VAL A 8 -8.516 7.680 -2.364 1.00 0.45 H new ATOM 122 N ASN A 9 -7.690 4.906 1.927 1.00 0.15 N ATOM 123 CA ASN A 9 -7.433 4.684 3.344 1.00 0.22 C ATOM 124 C ASN A 9 -6.812 3.311 3.570 1.00 0.16 C ATOM 125 O ASN A 9 -6.383 2.668 2.622 1.00 0.15 O ATOM 126 CB ASN A 9 -8.711 4.853 4.173 1.00 0.41 C ATOM 127 CG ASN A 9 -9.966 4.344 3.485 1.00 0.42 C ATOM 128 OD1 ASN A 9 -10.656 5.098 2.805 1.00 1.41 O ATOM 129 ND2 ASN A 9 -10.283 3.076 3.659 1.00 0.96 N ATOM 0 H ASN A 9 -7.788 4.050 1.382 1.00 0.15 H new ATOM 0 HA ASN A 9 -6.721 5.438 3.679 1.00 0.22 H new ATOM 0 HB2 ASN A 9 -8.590 4.327 5.120 1.00 0.41 H new ATOM 0 HB3 ASN A 9 -8.842 5.909 4.409 1.00 0.41 H new ATOM 0 HD21 ASN A 9 -11.123 2.696 3.222 1.00 0.96 H new ATOM 0 HD22 ASN A 9 -9.688 2.475 4.230 1.00 0.96 H new ATOM 136 N MET A 10 -6.734 2.874 4.822 1.00 0.15 N ATOM 137 CA MET A 10 -6.140 1.576 5.138 1.00 0.12 C ATOM 138 C MET A 10 -7.194 0.477 5.162 1.00 0.08 C ATOM 139 O MET A 10 -6.896 -0.710 5.081 1.00 0.09 O ATOM 140 CB MET A 10 -5.375 1.657 6.451 1.00 0.18 C ATOM 141 CG MET A 10 -4.099 2.480 6.339 1.00 0.39 C ATOM 142 SD MET A 10 -4.389 4.241 6.084 1.00 0.89 S ATOM 143 CE MET A 10 -2.758 4.751 5.552 1.00 0.24 C ATOM 0 H MET A 10 -7.072 3.394 5.632 1.00 0.15 H new ATOM 0 HA MET A 10 -5.432 1.315 4.351 1.00 0.12 H new ATOM 0 HB2 MET A 10 -6.018 2.094 7.215 1.00 0.18 H new ATOM 0 HB3 MET A 10 -5.124 0.650 6.783 1.00 0.18 H new ATOM 0 HG2 MET A 10 -3.510 2.346 7.247 1.00 0.39 H new ATOM 0 HG3 MET A 10 -3.502 2.096 5.512 1.00 0.39 H new ATOM 0 HE1 MET A 10 -2.352 5.472 6.262 1.00 0.24 H new ATOM 0 HE2 MET A 10 -2.103 3.881 5.503 1.00 0.24 H new ATOM 0 HE3 MET A 10 -2.824 5.211 4.566 1.00 0.24 H new ATOM 153 N GLY A 11 -8.408 0.937 5.285 1.00 0.10 N ATOM 154 CA GLY A 11 -9.638 0.156 5.125 1.00 0.10 C ATOM 155 C GLY A 11 -9.927 -0.846 6.228 1.00 0.08 C ATOM 156 O GLY A 11 -11.083 -1.009 6.623 1.00 0.10 O ATOM 0 H GLY A 11 -8.593 1.914 5.511 1.00 0.10 H new ATOM 0 HA2 GLY A 11 -10.479 0.846 5.056 1.00 0.10 H new ATOM 0 HA3 GLY A 11 -9.586 -0.379 4.177 1.00 0.10 H new ATOM 160 N LEU A 12 -8.903 -1.482 6.757 1.00 0.07 N ATOM 161 CA LEU A 12 -9.018 -2.246 7.971 1.00 0.07 C ATOM 162 C LEU A 12 -8.037 -1.721 8.987 1.00 0.08 C ATOM 163 O LEU A 12 -7.185 -0.886 8.680 1.00 0.09 O ATOM 164 CB LEU A 12 -8.798 -3.735 7.732 1.00 0.08 C ATOM 165 CG LEU A 12 -9.712 -4.402 6.699 1.00 0.08 C ATOM 166 CD1 LEU A 12 -9.403 -5.879 6.620 1.00 0.09 C ATOM 167 CD2 LEU A 12 -11.190 -4.206 7.014 1.00 0.11 C ATOM 0 H LEU A 12 -7.967 -1.481 6.352 1.00 0.07 H new ATOM 0 HA LEU A 12 -10.034 -2.133 8.350 1.00 0.07 H new ATOM 0 HB2 LEU A 12 -7.764 -3.882 7.419 1.00 0.08 H new ATOM 0 HB3 LEU A 12 -8.920 -4.255 8.682 1.00 0.08 H new ATOM 0 HG LEU A 12 -9.516 -3.923 5.740 1.00 0.08 H new ATOM 0 HD11 LEU A 12 -10.056 -6.348 5.884 1.00 0.09 H new ATOM 0 HD12 LEU A 12 -8.363 -6.018 6.324 1.00 0.09 H new ATOM 0 HD13 LEU A 12 -9.567 -6.338 7.595 1.00 0.09 H new ATOM 0 HD21 LEU A 12 -11.793 -4.698 6.251 1.00 0.11 H new ATOM 0 HD22 LEU A 12 -11.415 -4.638 7.989 1.00 0.11 H new ATOM 0 HD23 LEU A 12 -11.421 -3.141 7.028 1.00 0.11 H new ATOM 179 N SER A 13 -8.156 -2.220 10.186 1.00 0.10 N ATOM 180 CA SER A 13 -7.254 -1.868 11.253 1.00 0.12 C ATOM 181 C SER A 13 -6.095 -2.855 11.325 1.00 0.13 C ATOM 182 O SER A 13 -6.301 -4.061 11.482 1.00 0.16 O ATOM 183 CB SER A 13 -8.036 -1.836 12.557 1.00 0.15 C ATOM 184 OG SER A 13 -7.198 -2.030 13.683 1.00 1.20 O ATOM 0 H SER A 13 -8.882 -2.884 10.454 1.00 0.10 H new ATOM 0 HA SER A 13 -6.825 -0.883 11.067 1.00 0.12 H new ATOM 0 HB2 SER A 13 -8.550 -0.879 12.648 1.00 0.15 H new ATOM 0 HB3 SER A 13 -8.804 -2.610 12.539 1.00 0.15 H new ATOM 0 HG SER A 13 -7.737 -2.001 14.501 1.00 1.20 H new ATOM 190 N SER A 14 -4.876 -2.338 11.192 1.00 0.13 N ATOM 191 CA SER A 14 -3.682 -3.158 11.327 1.00 0.14 C ATOM 192 C SER A 14 -3.235 -3.213 12.786 1.00 0.17 C ATOM 193 O SER A 14 -2.073 -3.486 13.094 1.00 0.19 O ATOM 194 CB SER A 14 -2.553 -2.621 10.440 1.00 0.16 C ATOM 195 OG SER A 14 -2.290 -1.253 10.705 1.00 0.20 O ATOM 0 H SER A 14 -4.692 -1.355 10.991 1.00 0.13 H new ATOM 0 HA SER A 14 -3.922 -4.170 11.000 1.00 0.14 H new ATOM 0 HB2 SER A 14 -1.648 -3.206 10.607 1.00 0.16 H new ATOM 0 HB3 SER A 14 -2.823 -2.744 9.391 1.00 0.16 H new ATOM 0 HG SER A 14 -1.382 -1.032 10.412 1.00 0.20 H new ATOM 201 N ALA A 15 -4.173 -2.957 13.680 1.00 0.21 N ATOM 202 CA ALA A 15 -3.905 -3.002 15.102 1.00 0.26 C ATOM 203 C ALA A 15 -4.078 -4.418 15.630 1.00 0.28 C ATOM 204 O ALA A 15 -5.197 -4.923 15.717 1.00 0.35 O ATOM 205 CB ALA A 15 -4.825 -2.039 15.831 1.00 0.32 C ATOM 0 H ALA A 15 -5.134 -2.714 13.441 1.00 0.21 H new ATOM 0 HA ALA A 15 -2.873 -2.699 15.279 1.00 0.26 H new ATOM 0 HB1 ALA A 15 -4.618 -2.078 16.901 1.00 0.32 H new ATOM 0 HB2 ALA A 15 -4.656 -1.026 15.465 1.00 0.32 H new ATOM 0 HB3 ALA A 15 -5.863 -2.321 15.652 1.00 0.32 H new ATOM 211 N GLY A 16 -2.968 -5.068 15.949 1.00 0.27 N ATOM 212 CA GLY A 16 -3.024 -6.417 16.472 1.00 0.31 C ATOM 213 C GLY A 16 -2.966 -7.462 15.380 1.00 0.26 C ATOM 214 O GLY A 16 -2.850 -8.656 15.657 1.00 0.31 O ATOM 0 H GLY A 16 -2.028 -4.684 15.855 1.00 0.27 H new ATOM 0 HA2 GLY A 16 -2.195 -6.571 17.163 1.00 0.31 H new ATOM 0 HA3 GLY A 16 -3.943 -6.544 17.044 1.00 0.31 H new ATOM 218 N VAL A 17 -3.046 -7.008 14.138 1.00 0.19 N ATOM 219 CA VAL A 17 -3.013 -7.887 12.989 1.00 0.15 C ATOM 220 C VAL A 17 -1.644 -8.489 12.795 1.00 0.15 C ATOM 221 O VAL A 17 -0.618 -7.877 13.105 1.00 0.18 O ATOM 222 CB VAL A 17 -3.425 -7.136 11.708 1.00 0.12 C ATOM 223 CG1 VAL A 17 -2.404 -6.080 11.355 1.00 0.12 C ATOM 224 CG2 VAL A 17 -3.601 -8.096 10.559 1.00 0.11 C ATOM 0 H VAL A 17 -3.135 -6.019 13.903 1.00 0.19 H new ATOM 0 HA VAL A 17 -3.725 -8.689 13.180 1.00 0.15 H new ATOM 0 HB VAL A 17 -4.379 -6.645 11.898 1.00 0.12 H new ATOM 0 HG11 VAL A 17 -2.715 -5.562 10.448 1.00 0.12 H new ATOM 0 HG12 VAL A 17 -2.324 -5.363 12.172 1.00 0.12 H new ATOM 0 HG13 VAL A 17 -1.435 -6.551 11.190 1.00 0.12 H new ATOM 0 HG21 VAL A 17 -3.892 -7.544 9.665 1.00 0.11 H new ATOM 0 HG22 VAL A 17 -2.662 -8.618 10.374 1.00 0.11 H new ATOM 0 HG23 VAL A 17 -4.377 -8.821 10.806 1.00 0.11 H new ATOM 234 N ALA A 18 -1.635 -9.702 12.291 1.00 0.14 N ATOM 235 CA ALA A 18 -0.398 -10.358 11.978 1.00 0.14 C ATOM 236 C ALA A 18 0.043 -9.970 10.580 1.00 0.13 C ATOM 237 O ALA A 18 -0.011 -10.756 9.637 1.00 0.13 O ATOM 238 CB ALA A 18 -0.562 -11.856 12.116 1.00 0.16 C ATOM 0 H ALA A 18 -2.472 -10.249 12.091 1.00 0.14 H new ATOM 0 HA ALA A 18 0.377 -10.042 12.676 1.00 0.14 H new ATOM 0 HB1 ALA A 18 0.380 -12.349 11.877 1.00 0.16 H new ATOM 0 HB2 ALA A 18 -0.849 -12.098 13.139 1.00 0.16 H new ATOM 0 HB3 ALA A 18 -1.336 -12.202 11.431 1.00 0.16 H new ATOM 244 N VAL A 19 0.521 -8.750 10.479 1.00 0.12 N ATOM 245 CA VAL A 19 0.903 -8.175 9.204 1.00 0.11 C ATOM 246 C VAL A 19 2.352 -8.466 8.855 1.00 0.11 C ATOM 247 O VAL A 19 3.253 -8.313 9.684 1.00 0.12 O ATOM 248 CB VAL A 19 0.622 -6.655 9.167 1.00 0.11 C ATOM 249 CG1 VAL A 19 0.889 -6.031 10.515 1.00 0.12 C ATOM 250 CG2 VAL A 19 1.450 -5.968 8.100 1.00 0.11 C ATOM 0 H VAL A 19 0.657 -8.127 11.276 1.00 0.12 H new ATOM 0 HA VAL A 19 0.285 -8.654 8.445 1.00 0.11 H new ATOM 0 HB VAL A 19 -0.431 -6.520 8.919 1.00 0.11 H new ATOM 0 HG11 VAL A 19 0.685 -4.961 10.468 1.00 0.12 H new ATOM 0 HG12 VAL A 19 0.243 -6.491 11.263 1.00 0.12 H new ATOM 0 HG13 VAL A 19 1.932 -6.190 10.789 1.00 0.12 H new ATOM 0 HG21 VAL A 19 1.229 -4.901 8.099 1.00 0.11 H new ATOM 0 HG22 VAL A 19 2.509 -6.120 8.308 1.00 0.11 H new ATOM 0 HG23 VAL A 19 1.208 -6.389 7.124 1.00 0.11 H new ATOM 260 N GLN A 20 2.563 -8.894 7.616 1.00 0.09 N ATOM 261 CA GLN A 20 3.887 -9.215 7.146 1.00 0.10 C ATOM 262 C GLN A 20 4.614 -7.958 6.705 1.00 0.10 C ATOM 263 O GLN A 20 4.440 -7.482 5.589 1.00 0.11 O ATOM 264 CB GLN A 20 3.796 -10.189 5.977 1.00 0.11 C ATOM 265 CG GLN A 20 2.945 -11.411 6.262 1.00 0.13 C ATOM 266 CD GLN A 20 2.972 -12.417 5.139 1.00 0.24 C ATOM 267 OE1 GLN A 20 3.938 -12.508 4.385 1.00 0.66 O ATOM 268 NE2 GLN A 20 1.912 -13.193 5.035 1.00 0.48 N ATOM 0 H GLN A 20 1.825 -9.024 6.924 1.00 0.09 H new ATOM 0 HA GLN A 20 4.444 -9.675 7.962 1.00 0.10 H new ATOM 0 HB2 GLN A 20 3.387 -9.667 5.112 1.00 0.11 H new ATOM 0 HB3 GLN A 20 4.801 -10.513 5.707 1.00 0.11 H new ATOM 0 HG2 GLN A 20 3.295 -11.886 7.178 1.00 0.13 H new ATOM 0 HG3 GLN A 20 1.916 -11.098 6.439 1.00 0.13 H new ATOM 0 HE21 GLN A 20 1.133 -13.082 5.684 1.00 0.48 H new ATOM 0 HE22 GLN A 20 1.871 -13.905 4.306 1.00 0.48 H new ATOM 277 N ARG A 21 5.486 -7.467 7.560 1.00 0.10 N ATOM 278 CA ARG A 21 6.243 -6.274 7.261 1.00 0.12 C ATOM 279 C ARG A 21 7.562 -6.625 6.593 1.00 0.14 C ATOM 280 O ARG A 21 8.023 -5.916 5.700 1.00 0.16 O ATOM 281 CB ARG A 21 6.491 -5.511 8.548 1.00 0.13 C ATOM 282 CG ARG A 21 5.247 -5.389 9.403 1.00 0.16 C ATOM 283 CD ARG A 21 4.837 -3.938 9.558 1.00 0.33 C ATOM 284 NE ARG A 21 3.675 -3.765 10.428 1.00 0.40 N ATOM 285 CZ ARG A 21 2.731 -2.839 10.239 1.00 0.58 C ATOM 286 NH1 ARG A 21 2.757 -2.054 9.171 1.00 0.84 N1+ ATOM 287 NH2 ARG A 21 1.743 -2.706 11.110 1.00 0.62 N ATOM 0 H ARG A 21 5.687 -7.879 8.471 1.00 0.10 H new ATOM 0 HA ARG A 21 5.674 -5.652 6.570 1.00 0.12 H new ATOM 0 HB2 ARG A 21 7.272 -6.014 9.119 1.00 0.13 H new ATOM 0 HB3 ARG A 21 6.862 -4.514 8.309 1.00 0.13 H new ATOM 0 HG2 ARG A 21 4.433 -5.955 8.950 1.00 0.16 H new ATOM 0 HG3 ARG A 21 5.431 -5.826 10.385 1.00 0.16 H new ATOM 0 HD2 ARG A 21 5.675 -3.370 9.962 1.00 0.33 H new ATOM 0 HD3 ARG A 21 4.614 -3.522 8.576 1.00 0.33 H new ATOM 0 HE ARG A 21 3.579 -4.390 11.229 1.00 0.40 H new ATOM 0 HH11 ARG A 21 3.503 -2.154 8.483 1.00 0.84 H new ATOM 0 HH12 ARG A 21 2.031 -1.350 9.037 1.00 0.84 H new ATOM 0 HH21 ARG A 21 1.700 -3.312 11.929 1.00 0.62 H new ATOM 0 HH22 ARG A 21 1.024 -1.998 10.962 1.00 0.62 H new ATOM 301 N SER A 22 8.151 -7.738 7.014 1.00 0.18 N ATOM 302 CA SER A 22 9.411 -8.202 6.447 1.00 0.21 C ATOM 303 C SER A 22 9.243 -8.589 4.982 1.00 0.19 C ATOM 304 O SER A 22 10.210 -8.659 4.226 1.00 0.28 O ATOM 305 CB SER A 22 9.930 -9.399 7.233 1.00 0.28 C ATOM 306 OG SER A 22 10.058 -9.092 8.612 1.00 0.89 O ATOM 0 H SER A 22 7.775 -8.337 7.748 1.00 0.18 H new ATOM 0 HA SER A 22 10.129 -7.385 6.510 1.00 0.21 H new ATOM 0 HB2 SER A 22 9.251 -10.242 7.107 1.00 0.28 H new ATOM 0 HB3 SER A 22 10.897 -9.707 6.835 1.00 0.28 H new ATOM 0 HG SER A 22 10.391 -9.878 9.093 1.00 0.89 H new ATOM 312 N ALA A 23 8.001 -8.818 4.588 1.00 0.14 N ATOM 313 CA ALA A 23 7.689 -9.271 3.246 1.00 0.14 C ATOM 314 C ALA A 23 7.585 -8.100 2.275 1.00 0.13 C ATOM 315 O ALA A 23 7.397 -8.295 1.074 1.00 0.17 O ATOM 316 CB ALA A 23 6.391 -10.064 3.272 1.00 0.17 C ATOM 0 H ALA A 23 7.185 -8.695 5.188 1.00 0.14 H new ATOM 0 HA ALA A 23 8.498 -9.912 2.896 1.00 0.14 H new ATOM 0 HB1 ALA A 23 6.153 -10.406 2.265 1.00 0.17 H new ATOM 0 HB2 ALA A 23 6.504 -10.925 3.931 1.00 0.17 H new ATOM 0 HB3 ALA A 23 5.584 -9.430 3.639 1.00 0.17 H new ATOM 322 N SER A 24 7.733 -6.889 2.795 1.00 0.14 N ATOM 323 CA SER A 24 7.562 -5.684 1.996 1.00 0.15 C ATOM 324 C SER A 24 8.693 -5.509 0.989 1.00 0.15 C ATOM 325 O SER A 24 9.833 -5.908 1.230 1.00 0.26 O ATOM 326 CB SER A 24 7.474 -4.459 2.904 1.00 0.17 C ATOM 327 OG SER A 24 7.358 -3.265 2.149 1.00 0.21 O ATOM 0 H SER A 24 7.972 -6.715 3.771 1.00 0.14 H new ATOM 0 HA SER A 24 6.632 -5.787 1.436 1.00 0.15 H new ATOM 0 HB2 SER A 24 6.615 -4.557 3.568 1.00 0.17 H new ATOM 0 HB3 SER A 24 8.361 -4.408 3.536 1.00 0.17 H new ATOM 0 HG SER A 24 8.141 -2.698 2.311 1.00 0.21 H new ATOM 333 N ARG A 25 8.351 -4.910 -0.143 1.00 0.12 N ATOM 334 CA ARG A 25 9.300 -4.670 -1.212 1.00 0.12 C ATOM 335 C ARG A 25 10.029 -3.349 -1.039 1.00 0.13 C ATOM 336 O ARG A 25 11.034 -3.095 -1.706 1.00 0.18 O ATOM 337 CB ARG A 25 8.574 -4.695 -2.550 1.00 0.17 C ATOM 338 CG ARG A 25 8.563 -6.069 -3.182 1.00 0.27 C ATOM 339 CD ARG A 25 9.956 -6.462 -3.632 1.00 0.41 C ATOM 340 NE ARG A 25 10.156 -7.907 -3.593 1.00 1.10 N ATOM 341 CZ ARG A 25 11.319 -8.490 -3.309 1.00 1.31 C ATOM 342 NH1 ARG A 25 12.398 -7.753 -3.084 1.00 1.30 N1+ ATOM 343 NH2 ARG A 25 11.403 -9.814 -3.247 1.00 2.10 N ATOM 0 H ARG A 25 7.407 -4.578 -0.343 1.00 0.12 H new ATOM 0 HA ARG A 25 10.049 -5.461 -1.180 1.00 0.12 H new ATOM 0 HB2 ARG A 25 7.548 -4.356 -2.408 1.00 0.17 H new ATOM 0 HB3 ARG A 25 9.051 -3.990 -3.231 1.00 0.17 H new ATOM 0 HG2 ARG A 25 8.186 -6.801 -2.467 1.00 0.27 H new ATOM 0 HG3 ARG A 25 7.884 -6.077 -4.035 1.00 0.27 H new ATOM 0 HD2 ARG A 25 10.125 -6.100 -4.646 1.00 0.41 H new ATOM 0 HD3 ARG A 25 10.694 -5.977 -2.993 1.00 0.41 H new ATOM 0 HE ARG A 25 9.356 -8.507 -3.796 1.00 1.10 H new ATOM 0 HH11 ARG A 25 12.339 -6.736 -3.128 1.00 1.30 H new ATOM 0 HH12 ARG A 25 13.287 -8.203 -2.867 1.00 1.30 H new ATOM 0 HH21 ARG A 25 10.576 -10.386 -3.417 1.00 2.10 H new ATOM 0 HH22 ARG A 25 12.295 -10.259 -3.029 1.00 2.10 H new ATOM 357 N VAL A 26 9.526 -2.511 -0.148 1.00 0.12 N ATOM 358 CA VAL A 26 10.103 -1.196 0.067 1.00 0.12 C ATOM 359 C VAL A 26 10.332 -0.967 1.559 1.00 0.13 C ATOM 360 O VAL A 26 9.637 -1.546 2.393 1.00 0.13 O ATOM 361 CB VAL A 26 9.200 -0.095 -0.534 1.00 0.12 C ATOM 362 CG1 VAL A 26 9.829 1.276 -0.379 1.00 0.11 C ATOM 363 CG2 VAL A 26 8.924 -0.380 -2.003 1.00 0.12 C ATOM 0 H VAL A 26 8.718 -2.719 0.439 1.00 0.12 H new ATOM 0 HA VAL A 26 11.065 -1.146 -0.443 1.00 0.12 H new ATOM 0 HB VAL A 26 8.257 -0.100 0.013 1.00 0.12 H new ATOM 0 HG11 VAL A 26 9.170 2.029 -0.811 1.00 0.11 H new ATOM 0 HG12 VAL A 26 9.980 1.490 0.679 1.00 0.11 H new ATOM 0 HG13 VAL A 26 10.790 1.296 -0.893 1.00 0.11 H new ATOM 0 HG21 VAL A 26 8.287 0.404 -2.412 1.00 0.12 H new ATOM 0 HG22 VAL A 26 9.865 -0.406 -2.552 1.00 0.12 H new ATOM 0 HG23 VAL A 26 8.422 -1.343 -2.099 1.00 0.12 H new ATOM 373 N ALA A 27 11.330 -0.154 1.892 1.00 0.13 N ATOM 374 CA ALA A 27 11.734 0.032 3.280 1.00 0.13 C ATOM 375 C ALA A 27 10.691 0.760 4.111 1.00 0.12 C ATOM 376 O ALA A 27 10.180 1.801 3.740 1.00 0.11 O ATOM 377 CB ALA A 27 13.055 0.765 3.378 1.00 0.14 C ATOM 0 H ALA A 27 11.873 0.386 1.219 1.00 0.13 H new ATOM 0 HA ALA A 27 11.843 -0.972 3.689 1.00 0.13 H new ATOM 0 HB1 ALA A 27 13.327 0.887 4.427 1.00 0.14 H new ATOM 0 HB2 ALA A 27 13.828 0.191 2.867 1.00 0.14 H new ATOM 0 HB3 ALA A 27 12.963 1.745 2.911 1.00 0.14 H new ATOM 383 N TYR A 28 10.451 0.192 5.262 1.00 0.13 N ATOM 384 CA TYR A 28 9.530 0.666 6.268 1.00 0.13 C ATOM 385 C TYR A 28 10.003 1.923 6.979 1.00 0.13 C ATOM 386 O TYR A 28 9.943 1.983 8.205 1.00 0.16 O ATOM 387 CB TYR A 28 9.218 -0.434 7.259 1.00 0.15 C ATOM 388 CG TYR A 28 7.813 -0.951 7.106 1.00 0.12 C ATOM 389 CD1 TYR A 28 6.744 -0.258 7.659 1.00 0.13 C ATOM 390 CD2 TYR A 28 7.548 -2.112 6.395 1.00 0.14 C ATOM 391 CE1 TYR A 28 5.450 -0.706 7.508 1.00 0.14 C ATOM 392 CE2 TYR A 28 6.255 -2.569 6.242 1.00 0.14 C ATOM 393 CZ TYR A 28 5.211 -1.862 6.801 1.00 0.14 C ATOM 394 OH TYR A 28 3.920 -2.307 6.641 1.00 0.16 O ATOM 0 H TYR A 28 10.921 -0.668 5.543 1.00 0.13 H new ATOM 0 HA TYR A 28 8.616 0.947 5.744 1.00 0.13 H new ATOM 0 HB2 TYR A 28 9.923 -1.254 7.123 1.00 0.15 H new ATOM 0 HB3 TYR A 28 9.357 -0.059 8.273 1.00 0.15 H new ATOM 0 HD1 TYR A 28 6.930 0.648 8.217 1.00 0.13 H new ATOM 0 HD2 TYR A 28 8.364 -2.666 5.955 1.00 0.14 H new ATOM 0 HE1 TYR A 28 4.629 -0.154 7.941 1.00 0.14 H new ATOM 0 HE2 TYR A 28 6.062 -3.475 5.688 1.00 0.14 H new ATOM 0 HH TYR A 28 3.487 -1.803 5.921 1.00 0.16 H new ATOM 404 N ASN A 29 10.501 2.909 6.240 1.00 0.13 N ATOM 405 CA ASN A 29 11.368 3.931 6.824 1.00 0.15 C ATOM 406 C ASN A 29 10.578 4.816 7.781 1.00 0.15 C ATOM 407 O ASN A 29 9.934 5.781 7.403 1.00 0.14 O ATOM 408 CB ASN A 29 12.024 4.815 5.724 1.00 0.15 C ATOM 409 CG ASN A 29 11.071 5.440 4.706 1.00 0.13 C ATOM 410 OD1 ASN A 29 11.503 5.939 3.670 1.00 0.13 O ATOM 411 ND2 ASN A 29 9.783 5.433 4.983 1.00 0.12 N ATOM 0 H ASN A 29 10.322 3.024 5.242 1.00 0.13 H new ATOM 0 HA ASN A 29 12.158 3.416 7.372 1.00 0.15 H new ATOM 0 HB2 ASN A 29 12.577 5.617 6.213 1.00 0.15 H new ATOM 0 HB3 ASN A 29 12.752 4.208 5.185 1.00 0.15 H new ATOM 0 HD21 ASN A 29 9.119 5.848 4.330 1.00 0.12 H new ATOM 0 HD22 ASN A 29 9.450 5.012 5.850 1.00 0.12 H new ATOM 418 N GLN A 30 10.646 4.469 9.056 1.00 0.18 N ATOM 419 CA GLN A 30 9.819 5.104 10.063 1.00 0.19 C ATOM 420 C GLN A 30 10.084 6.605 10.128 1.00 0.21 C ATOM 421 O GLN A 30 9.286 7.360 10.660 1.00 0.24 O ATOM 422 CB GLN A 30 10.041 4.461 11.427 1.00 0.23 C ATOM 423 CG GLN A 30 8.942 4.778 12.414 1.00 0.26 C ATOM 424 CD GLN A 30 7.600 4.231 12.003 1.00 0.26 C ATOM 425 OE1 GLN A 30 7.494 3.179 11.369 1.00 0.36 O ATOM 426 NE2 GLN A 30 6.570 4.969 12.341 1.00 0.29 N ATOM 0 H GLN A 30 11.270 3.747 9.417 1.00 0.18 H new ATOM 0 HA GLN A 30 8.777 4.959 9.779 1.00 0.19 H new ATOM 0 HB2 GLN A 30 10.113 3.380 11.306 1.00 0.23 H new ATOM 0 HB3 GLN A 30 10.995 4.800 11.832 1.00 0.23 H new ATOM 0 HG2 GLN A 30 9.210 4.371 13.389 1.00 0.26 H new ATOM 0 HG3 GLN A 30 8.867 5.859 12.529 1.00 0.26 H new ATOM 0 HE21 GLN A 30 6.711 5.832 12.866 1.00 0.29 H new ATOM 0 HE22 GLN A 30 5.628 4.680 12.079 1.00 0.29 H new ATOM 435 N SER A 31 11.191 7.026 9.548 1.00 0.20 N ATOM 436 CA SER A 31 11.547 8.432 9.493 1.00 0.21 C ATOM 437 C SER A 31 10.766 9.151 8.392 1.00 0.21 C ATOM 438 O SER A 31 10.450 10.330 8.525 1.00 0.30 O ATOM 439 CB SER A 31 13.046 8.565 9.262 1.00 0.23 C ATOM 440 OG SER A 31 13.763 7.790 10.210 1.00 1.11 O ATOM 0 H SER A 31 11.868 6.406 9.103 1.00 0.20 H new ATOM 0 HA SER A 31 11.287 8.900 10.442 1.00 0.21 H new ATOM 0 HB2 SER A 31 13.295 8.238 8.252 1.00 0.23 H new ATOM 0 HB3 SER A 31 13.341 9.611 9.340 1.00 0.23 H new ATOM 0 HG SER A 31 14.725 7.884 10.049 1.00 1.11 H new ATOM 446 N ALA A 32 10.447 8.442 7.308 1.00 0.15 N ATOM 447 CA ALA A 32 9.579 8.998 6.275 1.00 0.14 C ATOM 448 C ALA A 32 8.141 8.726 6.651 1.00 0.14 C ATOM 449 O ALA A 32 7.234 9.482 6.313 1.00 0.15 O ATOM 450 CB ALA A 32 9.886 8.418 4.896 1.00 0.12 C ATOM 0 H ALA A 32 10.773 7.493 7.126 1.00 0.15 H new ATOM 0 HA ALA A 32 9.757 10.072 6.214 1.00 0.14 H new ATOM 0 HB1 ALA A 32 9.216 8.860 4.158 1.00 0.12 H new ATOM 0 HB2 ALA A 32 10.919 8.642 4.629 1.00 0.12 H new ATOM 0 HB3 ALA A 32 9.742 7.338 4.915 1.00 0.12 H new ATOM 456 N ILE A 33 7.956 7.637 7.381 1.00 0.14 N ATOM 457 CA ILE A 33 6.648 7.249 7.875 1.00 0.16 C ATOM 458 C ILE A 33 6.151 8.259 8.900 1.00 0.19 C ATOM 459 O ILE A 33 4.987 8.655 8.903 1.00 0.22 O ATOM 460 CB ILE A 33 6.699 5.866 8.531 1.00 0.16 C ATOM 461 CG1 ILE A 33 7.027 4.788 7.498 1.00 0.14 C ATOM 462 CG2 ILE A 33 5.397 5.566 9.234 1.00 0.20 C ATOM 463 CD1 ILE A 33 7.190 3.405 8.095 1.00 0.15 C ATOM 0 H ILE A 33 8.707 7.000 7.646 1.00 0.14 H new ATOM 0 HA ILE A 33 5.968 7.218 7.024 1.00 0.16 H new ATOM 0 HB ILE A 33 7.494 5.867 9.276 1.00 0.16 H new ATOM 0 HG12 ILE A 33 6.235 4.761 6.750 1.00 0.14 H new ATOM 0 HG13 ILE A 33 7.946 5.061 6.979 1.00 0.14 H new ATOM 0 HG21 ILE A 33 5.451 4.579 9.694 1.00 0.20 H new ATOM 0 HG22 ILE A 33 5.218 6.316 10.004 1.00 0.20 H new ATOM 0 HG23 ILE A 33 4.581 5.585 8.512 1.00 0.20 H new ATOM 0 HD11 ILE A 33 7.421 2.692 7.304 1.00 0.15 H new ATOM 0 HD12 ILE A 33 8.002 3.416 8.822 1.00 0.15 H new ATOM 0 HD13 ILE A 33 6.264 3.111 8.589 1.00 0.15 H new ATOM 475 N ASP A 34 7.059 8.671 9.768 1.00 0.20 N ATOM 476 CA ASP A 34 6.765 9.645 10.798 1.00 0.24 C ATOM 477 C ASP A 34 6.722 11.025 10.171 1.00 0.25 C ATOM 478 O ASP A 34 6.210 11.991 10.736 1.00 0.29 O ATOM 479 CB ASP A 34 7.835 9.580 11.886 1.00 0.26 C ATOM 480 CG ASP A 34 7.548 10.487 13.064 1.00 0.78 C ATOM 481 OD1 ASP A 34 6.769 10.078 13.949 1.00 1.54 O ATOM 482 OD2 ASP A 34 8.113 11.602 13.126 1.00 1.41 O1- ATOM 0 H ASP A 34 8.023 8.337 9.776 1.00 0.20 H new ATOM 0 HA ASP A 34 5.798 9.430 11.254 1.00 0.24 H new ATOM 0 HB2 ASP A 34 7.921 8.553 12.240 1.00 0.26 H new ATOM 0 HB3 ASP A 34 8.799 9.850 11.455 1.00 0.26 H new ATOM 487 N ASP A 35 7.250 11.076 8.964 1.00 0.22 N ATOM 488 CA ASP A 35 7.264 12.275 8.158 1.00 0.24 C ATOM 489 C ASP A 35 5.992 12.327 7.320 1.00 0.24 C ATOM 490 O ASP A 35 5.933 12.986 6.287 1.00 0.25 O ATOM 491 CB ASP A 35 8.507 12.333 7.278 1.00 0.23 C ATOM 492 CG ASP A 35 8.780 13.725 6.752 1.00 0.29 C ATOM 493 OD1 ASP A 35 8.570 13.960 5.548 1.00 0.49 O ATOM 494 OD2 ASP A 35 9.203 14.595 7.540 1.00 0.48 O1- ATOM 0 H ASP A 35 7.687 10.273 8.512 1.00 0.22 H new ATOM 0 HA ASP A 35 7.297 13.146 8.812 1.00 0.24 H new ATOM 0 HB2 ASP A 35 9.369 11.988 7.849 1.00 0.23 H new ATOM 0 HB3 ASP A 35 8.386 11.648 6.439 1.00 0.23 H new ATOM 499 N SER A 36 5.012 11.525 7.744 1.00 0.25 N ATOM 500 CA SER A 36 3.710 11.383 7.087 1.00 0.27 C ATOM 501 C SER A 36 3.089 12.725 6.665 1.00 0.30 C ATOM 502 O SER A 36 2.150 12.749 5.868 1.00 0.37 O ATOM 503 CB SER A 36 2.750 10.648 8.023 1.00 0.35 C ATOM 504 OG SER A 36 1.583 10.223 7.337 1.00 1.47 O ATOM 0 H SER A 36 5.104 10.941 8.575 1.00 0.25 H new ATOM 0 HA SER A 36 3.877 10.814 6.172 1.00 0.27 H new ATOM 0 HB2 SER A 36 3.253 9.784 8.458 1.00 0.35 H new ATOM 0 HB3 SER A 36 2.471 11.303 8.848 1.00 0.35 H new ATOM 0 HG SER A 36 1.350 10.881 6.650 1.00 1.47 H new ATOM 510 N ASN A 37 3.601 13.827 7.198 1.00 0.29 N ATOM 511 CA ASN A 37 3.172 15.153 6.776 1.00 0.31 C ATOM 512 C ASN A 37 3.494 15.407 5.305 1.00 0.30 C ATOM 513 O ASN A 37 2.962 16.339 4.700 1.00 0.34 O ATOM 514 CB ASN A 37 3.793 16.247 7.662 1.00 0.34 C ATOM 515 CG ASN A 37 5.311 16.152 7.831 1.00 0.49 C ATOM 516 OD1 ASN A 37 5.832 16.444 8.907 1.00 0.97 O ATOM 517 ND2 ASN A 37 6.038 15.772 6.786 1.00 0.30 N ATOM 0 H ASN A 37 4.316 13.828 7.925 1.00 0.29 H new ATOM 0 HA ASN A 37 2.089 15.193 6.892 1.00 0.31 H new ATOM 0 HB2 ASN A 37 3.549 17.221 7.237 1.00 0.34 H new ATOM 0 HB3 ASN A 37 3.329 16.204 8.647 1.00 0.34 H new ATOM 0 HD21 ASN A 37 7.053 15.717 6.864 1.00 0.30 H new ATOM 0 HD22 ASN A 37 5.581 15.535 5.905 1.00 0.30 H new ATOM 524 N ASN A 38 4.375 14.588 4.739 1.00 0.26 N ATOM 525 CA ASN A 38 4.723 14.675 3.345 1.00 0.28 C ATOM 526 C ASN A 38 3.515 14.481 2.461 1.00 0.36 C ATOM 527 O ASN A 38 2.627 13.683 2.761 1.00 0.82 O ATOM 528 CB ASN A 38 5.735 13.599 3.004 1.00 0.21 C ATOM 529 CG ASN A 38 6.930 14.176 2.310 1.00 0.23 C ATOM 530 OD1 ASN A 38 6.945 14.347 1.093 1.00 0.25 O ATOM 531 ND2 ASN A 38 7.938 14.472 3.086 1.00 0.25 N ATOM 0 H ASN A 38 4.862 13.848 5.244 1.00 0.26 H new ATOM 0 HA ASN A 38 5.137 15.668 3.171 1.00 0.28 H new ATOM 0 HB2 ASN A 38 6.051 13.092 3.916 1.00 0.21 H new ATOM 0 HB3 ASN A 38 5.269 12.848 2.366 1.00 0.21 H new ATOM 0 HD21 ASN A 38 8.790 14.865 2.687 1.00 0.25 H new ATOM 0 HD22 ASN A 38 7.873 14.310 4.091 1.00 0.25 H new ATOM 538 N SER A 39 3.494 15.199 1.356 1.00 0.29 N ATOM 539 CA SER A 39 2.527 14.930 0.322 1.00 0.31 C ATOM 540 C SER A 39 2.973 13.695 -0.440 1.00 0.21 C ATOM 541 O SER A 39 2.283 13.236 -1.345 1.00 0.21 O ATOM 542 CB SER A 39 2.390 16.104 -0.625 1.00 0.43 C ATOM 543 OG SER A 39 1.161 16.062 -1.332 1.00 1.39 O ATOM 0 H SER A 39 4.133 15.968 1.156 1.00 0.29 H new ATOM 0 HA SER A 39 1.551 14.764 0.779 1.00 0.31 H new ATOM 0 HB2 SER A 39 2.456 17.036 -0.063 1.00 0.43 H new ATOM 0 HB3 SER A 39 3.219 16.100 -1.333 1.00 0.43 H new ATOM 0 HG SER A 39 1.103 16.834 -1.933 1.00 1.39 H new ATOM 549 N ALA A 40 4.137 13.146 -0.055 1.00 0.15 N ATOM 550 CA ALA A 40 4.614 11.904 -0.625 1.00 0.12 C ATOM 551 C ALA A 40 3.654 10.787 -0.275 1.00 0.11 C ATOM 552 O ALA A 40 3.686 9.725 -0.860 1.00 0.14 O ATOM 553 CB ALA A 40 6.010 11.580 -0.123 1.00 0.10 C ATOM 0 H ALA A 40 4.754 13.552 0.648 1.00 0.15 H new ATOM 0 HA ALA A 40 4.664 12.010 -1.709 1.00 0.12 H new ATOM 0 HB1 ALA A 40 6.347 10.642 -0.565 1.00 0.10 H new ATOM 0 HB2 ALA A 40 6.693 12.381 -0.406 1.00 0.10 H new ATOM 0 HB3 ALA A 40 5.993 11.484 0.963 1.00 0.10 H new ATOM 559 N TRP A 41 2.797 11.052 0.691 1.00 0.10 N ATOM 560 CA TRP A 41 1.833 10.076 1.147 1.00 0.10 C ATOM 561 C TRP A 41 0.459 10.322 0.533 1.00 0.12 C ATOM 562 O TRP A 41 -0.462 9.517 0.694 1.00 0.15 O ATOM 563 CB TRP A 41 1.750 10.136 2.656 1.00 0.10 C ATOM 564 CG TRP A 41 3.048 9.817 3.332 1.00 0.10 C ATOM 565 CD1 TRP A 41 3.829 10.686 4.030 1.00 0.12 C ATOM 566 CD2 TRP A 41 3.734 8.556 3.354 1.00 0.09 C ATOM 567 NE1 TRP A 41 4.930 10.041 4.523 1.00 0.12 N ATOM 568 CE2 TRP A 41 4.899 8.734 4.120 1.00 0.10 C ATOM 569 CE3 TRP A 41 3.474 7.294 2.817 1.00 0.11 C ATOM 570 CZ2 TRP A 41 5.796 7.698 4.361 1.00 0.10 C ATOM 571 CZ3 TRP A 41 4.367 6.270 3.056 1.00 0.13 C ATOM 572 CH2 TRP A 41 5.515 6.478 3.826 1.00 0.12 C ATOM 0 H TRP A 41 2.751 11.947 1.179 1.00 0.10 H new ATOM 0 HA TRP A 41 2.160 9.085 0.831 1.00 0.10 H new ATOM 0 HB2 TRP A 41 1.427 11.133 2.956 1.00 0.10 H new ATOM 0 HB3 TRP A 41 0.988 9.437 2.999 1.00 0.10 H new ATOM 0 HD1 TRP A 41 3.611 11.734 4.174 1.00 0.12 H new ATOM 0 HE1 TRP A 41 5.657 10.466 5.098 1.00 0.12 H new ATOM 0 HE3 TRP A 41 2.588 7.122 2.224 1.00 0.11 H new ATOM 0 HZ2 TRP A 41 6.685 7.856 4.953 1.00 0.10 H new ATOM 0 HZ3 TRP A 41 4.176 5.291 2.641 1.00 0.13 H new ATOM 0 HH2 TRP A 41 6.192 5.655 4.000 1.00 0.12 H new ATOM 583 N ASP A 42 0.327 11.449 -0.152 1.00 0.11 N ATOM 584 CA ASP A 42 -0.897 11.783 -0.866 1.00 0.14 C ATOM 585 C ASP A 42 -0.904 11.096 -2.221 1.00 0.15 C ATOM 586 O ASP A 42 -0.224 11.527 -3.155 1.00 0.21 O ATOM 587 CB ASP A 42 -1.011 13.296 -1.038 1.00 0.21 C ATOM 588 CG ASP A 42 -2.172 13.703 -1.927 1.00 0.33 C ATOM 589 OD1 ASP A 42 -3.329 13.685 -1.448 1.00 0.50 O ATOM 590 OD2 ASP A 42 -1.936 14.026 -3.110 1.00 0.41 O1- ATOM 0 H ASP A 42 1.060 12.154 -0.228 1.00 0.11 H new ATOM 0 HA ASP A 42 -1.753 11.435 -0.288 1.00 0.14 H new ATOM 0 HB2 ASP A 42 -1.129 13.760 -0.059 1.00 0.21 H new ATOM 0 HB3 ASP A 42 -0.083 13.679 -1.462 1.00 0.21 H new ATOM 595 N PHE A 43 -1.655 9.999 -2.300 1.00 0.11 N ATOM 596 CA PHE A 43 -1.753 9.215 -3.526 1.00 0.10 C ATOM 597 C PHE A 43 -2.218 10.082 -4.704 1.00 0.12 C ATOM 598 O PHE A 43 -1.476 10.301 -5.663 1.00 0.14 O ATOM 599 CB PHE A 43 -2.802 8.110 -3.384 1.00 0.09 C ATOM 600 CG PHE A 43 -2.532 7.024 -2.404 1.00 0.08 C ATOM 601 CD1 PHE A 43 -2.297 7.283 -1.071 1.00 0.10 C ATOM 602 CD2 PHE A 43 -2.533 5.718 -2.842 1.00 0.07 C ATOM 603 CE1 PHE A 43 -2.057 6.249 -0.194 1.00 0.11 C ATOM 604 CE2 PHE A 43 -2.296 4.687 -1.978 1.00 0.09 C ATOM 605 CZ PHE A 43 -2.053 4.948 -0.653 1.00 0.06 C ATOM 0 H PHE A 43 -2.207 9.633 -1.524 1.00 0.11 H new ATOM 0 HA PHE A 43 -0.759 8.805 -3.705 1.00 0.10 H new ATOM 0 HB2 PHE A 43 -3.748 8.578 -3.114 1.00 0.09 H new ATOM 0 HB3 PHE A 43 -2.941 7.652 -4.363 1.00 0.09 H new ATOM 0 HD1 PHE A 43 -2.301 8.302 -0.713 1.00 0.10 H new ATOM 0 HD2 PHE A 43 -2.724 5.506 -3.884 1.00 0.07 H new ATOM 0 HE1 PHE A 43 -1.872 6.456 0.850 1.00 0.11 H new ATOM 0 HE2 PHE A 43 -2.300 3.668 -2.337 1.00 0.09 H new ATOM 0 HZ PHE A 43 -1.859 4.135 0.031 1.00 0.06 H new ATOM 615 N ALA A 44 -3.455 10.590 -4.574 1.00 0.13 N ATOM 616 CA ALA A 44 -4.120 11.441 -5.574 1.00 0.16 C ATOM 617 C ALA A 44 -5.630 11.473 -5.323 1.00 0.18 C ATOM 618 O ALA A 44 -6.092 12.105 -4.380 1.00 0.24 O ATOM 619 CB ALA A 44 -3.872 10.975 -7.005 1.00 0.16 C ATOM 0 H ALA A 44 -4.033 10.416 -3.752 1.00 0.13 H new ATOM 0 HA ALA A 44 -3.691 12.437 -5.465 1.00 0.16 H new ATOM 0 HB1 ALA A 44 -4.387 11.640 -7.699 1.00 0.16 H new ATOM 0 HB2 ALA A 44 -2.802 10.991 -7.213 1.00 0.16 H new ATOM 0 HB3 ALA A 44 -4.250 9.960 -7.128 1.00 0.16 H new ATOM 625 N ASP A 45 -6.390 10.766 -6.167 1.00 0.17 N ATOM 626 CA ASP A 45 -7.844 10.683 -6.039 1.00 0.20 C ATOM 627 C ASP A 45 -8.345 9.322 -6.513 1.00 0.16 C ATOM 628 O ASP A 45 -8.287 9.017 -7.702 1.00 0.19 O ATOM 629 CB ASP A 45 -8.522 11.778 -6.858 1.00 0.26 C ATOM 630 CG ASP A 45 -8.292 13.168 -6.304 1.00 1.04 C ATOM 631 OD1 ASP A 45 -7.448 13.903 -6.862 1.00 1.82 O ATOM 632 OD2 ASP A 45 -8.950 13.529 -5.307 1.00 1.18 O1- ATOM 0 H ASP A 45 -6.013 10.238 -6.954 1.00 0.17 H new ATOM 0 HA ASP A 45 -8.094 10.816 -4.986 1.00 0.20 H new ATOM 0 HB2 ASP A 45 -8.153 11.737 -7.883 1.00 0.26 H new ATOM 0 HB3 ASP A 45 -9.594 11.582 -6.897 1.00 0.26 H new ATOM 637 N GLY A 46 -8.821 8.499 -5.573 1.00 0.17 N ATOM 638 CA GLY A 46 -9.271 7.140 -5.898 1.00 0.16 C ATOM 639 C GLY A 46 -8.176 6.309 -6.539 1.00 0.12 C ATOM 640 O GLY A 46 -8.433 5.271 -7.140 1.00 0.16 O ATOM 0 H GLY A 46 -8.905 8.747 -4.587 1.00 0.17 H new ATOM 0 HA2 GLY A 46 -9.614 6.646 -4.989 1.00 0.16 H new ATOM 0 HA3 GLY A 46 -10.125 7.194 -6.573 1.00 0.16 H new ATOM 644 N VAL A 47 -6.954 6.773 -6.370 1.00 0.08 N ATOM 645 CA VAL A 47 -5.769 6.134 -6.907 1.00 0.06 C ATOM 646 C VAL A 47 -5.511 4.849 -6.160 1.00 0.05 C ATOM 647 O VAL A 47 -5.152 3.832 -6.738 1.00 0.06 O ATOM 648 CB VAL A 47 -4.579 7.093 -6.775 1.00 0.08 C ATOM 649 CG1 VAL A 47 -4.786 7.976 -5.577 1.00 0.11 C ATOM 650 CG2 VAL A 47 -3.259 6.342 -6.697 1.00 0.09 C ATOM 0 H VAL A 47 -6.753 7.623 -5.844 1.00 0.08 H new ATOM 0 HA VAL A 47 -5.912 5.897 -7.961 1.00 0.06 H new ATOM 0 HB VAL A 47 -4.526 7.715 -7.668 1.00 0.08 H new ATOM 0 HG11 VAL A 47 -3.943 8.660 -5.479 1.00 0.11 H new ATOM 0 HG12 VAL A 47 -5.705 8.549 -5.702 1.00 0.11 H new ATOM 0 HG13 VAL A 47 -4.861 7.361 -4.680 1.00 0.11 H new ATOM 0 HG21 VAL A 47 -2.440 7.055 -6.604 1.00 0.09 H new ATOM 0 HG22 VAL A 47 -3.266 5.683 -5.829 1.00 0.09 H new ATOM 0 HG23 VAL A 47 -3.124 5.749 -7.602 1.00 0.09 H new ATOM 660 N LEU A 48 -5.751 4.903 -4.871 1.00 0.06 N ATOM 661 CA LEU A 48 -5.613 3.754 -4.024 1.00 0.06 C ATOM 662 C LEU A 48 -6.733 2.792 -4.285 1.00 0.08 C ATOM 663 O LEU A 48 -6.532 1.596 -4.415 1.00 0.09 O ATOM 664 CB LEU A 48 -5.648 4.228 -2.599 1.00 0.08 C ATOM 665 CG LEU A 48 -5.657 3.133 -1.555 1.00 0.08 C ATOM 666 CD1 LEU A 48 -4.605 2.088 -1.882 1.00 0.08 C ATOM 667 CD2 LEU A 48 -5.438 3.732 -0.186 1.00 0.10 C ATOM 0 H LEU A 48 -6.048 5.749 -4.384 1.00 0.06 H new ATOM 0 HA LEU A 48 -4.673 3.239 -4.223 1.00 0.06 H new ATOM 0 HB2 LEU A 48 -4.783 4.867 -2.424 1.00 0.08 H new ATOM 0 HB3 LEU A 48 -6.534 4.847 -2.461 1.00 0.08 H new ATOM 0 HG LEU A 48 -6.627 2.636 -1.556 1.00 0.08 H new ATOM 0 HD11 LEU A 48 -4.621 1.305 -1.123 1.00 0.08 H new ATOM 0 HD12 LEU A 48 -4.817 1.652 -2.858 1.00 0.08 H new ATOM 0 HD13 LEU A 48 -3.621 2.556 -1.899 1.00 0.08 H new ATOM 0 HD21 LEU A 48 -5.445 2.940 0.563 1.00 0.10 H new ATOM 0 HD22 LEU A 48 -4.476 4.245 -0.163 1.00 0.10 H new ATOM 0 HD23 LEU A 48 -6.234 4.444 0.031 1.00 0.10 H new ATOM 679 N GLU A 49 -7.900 3.356 -4.412 1.00 0.09 N ATOM 680 CA GLU A 49 -9.108 2.610 -4.659 1.00 0.12 C ATOM 681 C GLU A 49 -9.056 1.950 -6.007 1.00 0.12 C ATOM 682 O GLU A 49 -9.832 1.062 -6.308 1.00 0.15 O ATOM 683 CB GLU A 49 -10.253 3.567 -4.568 1.00 0.17 C ATOM 684 CG GLU A 49 -10.693 3.758 -3.143 1.00 0.30 C ATOM 685 CD GLU A 49 -11.823 2.812 -2.789 1.00 0.99 C ATOM 686 OE1 GLU A 49 -12.992 3.177 -3.009 1.00 1.32 O ATOM 687 OE2 GLU A 49 -11.540 1.684 -2.332 1.00 1.49 O1- ATOM 0 H GLU A 49 -8.045 4.364 -4.346 1.00 0.09 H new ATOM 0 HA GLU A 49 -9.226 1.815 -3.923 1.00 0.12 H new ATOM 0 HB2 GLU A 49 -9.962 4.528 -4.993 1.00 0.17 H new ATOM 0 HB3 GLU A 49 -11.088 3.196 -5.162 1.00 0.17 H new ATOM 0 HG2 GLU A 49 -9.850 3.589 -2.473 1.00 0.30 H new ATOM 0 HG3 GLU A 49 -11.017 4.788 -2.994 1.00 0.30 H new ATOM 694 N GLN A 50 -8.123 2.410 -6.798 1.00 0.10 N ATOM 695 CA GLN A 50 -7.825 1.832 -8.079 1.00 0.11 C ATOM 696 C GLN A 50 -7.055 0.569 -7.908 1.00 0.10 C ATOM 697 O GLN A 50 -7.434 -0.496 -8.378 1.00 0.12 O ATOM 698 CB GLN A 50 -6.973 2.791 -8.859 1.00 0.11 C ATOM 699 CG GLN A 50 -7.765 3.574 -9.871 1.00 0.14 C ATOM 700 CD GLN A 50 -7.881 2.839 -11.197 1.00 0.21 C ATOM 701 OE1 GLN A 50 -8.044 3.464 -12.247 1.00 0.37 O ATOM 702 NE2 GLN A 50 -7.745 1.512 -11.178 1.00 0.20 N ATOM 0 H GLN A 50 -7.538 3.212 -6.564 1.00 0.10 H new ATOM 0 HA GLN A 50 -8.761 1.626 -8.599 1.00 0.11 H new ATOM 0 HB2 GLN A 50 -6.486 3.482 -8.171 1.00 0.11 H new ATOM 0 HB3 GLN A 50 -6.184 2.239 -9.369 1.00 0.11 H new ATOM 0 HG2 GLN A 50 -8.762 3.771 -9.477 1.00 0.14 H new ATOM 0 HG3 GLN A 50 -7.290 4.541 -10.033 1.00 0.14 H new ATOM 0 HE21 GLN A 50 -7.612 1.026 -10.291 1.00 0.20 H new ATOM 0 HE22 GLN A 50 -7.774 0.984 -12.050 1.00 0.20 H new ATOM 711 N ILE A 51 -5.961 0.734 -7.223 1.00 0.09 N ATOM 712 CA ILE A 51 -5.052 -0.333 -6.941 1.00 0.09 C ATOM 713 C ILE A 51 -5.761 -1.384 -6.130 1.00 0.11 C ATOM 714 O ILE A 51 -5.555 -2.573 -6.308 1.00 0.16 O ATOM 715 CB ILE A 51 -3.882 0.207 -6.140 1.00 0.08 C ATOM 716 CG1 ILE A 51 -3.369 1.482 -6.801 1.00 0.06 C ATOM 717 CG2 ILE A 51 -2.801 -0.847 -6.026 1.00 0.09 C ATOM 718 CD1 ILE A 51 -2.440 2.265 -5.925 1.00 0.06 C ATOM 0 H ILE A 51 -5.672 1.633 -6.838 1.00 0.09 H new ATOM 0 HA ILE A 51 -4.692 -0.766 -7.874 1.00 0.09 H new ATOM 0 HB ILE A 51 -4.201 0.454 -5.127 1.00 0.08 H new ATOM 0 HG12 ILE A 51 -2.854 1.223 -7.726 1.00 0.06 H new ATOM 0 HG13 ILE A 51 -4.217 2.110 -7.073 1.00 0.06 H new ATOM 0 HG21 ILE A 51 -1.965 -0.450 -5.449 1.00 0.09 H new ATOM 0 HG22 ILE A 51 -3.203 -1.727 -5.524 1.00 0.09 H new ATOM 0 HG23 ILE A 51 -2.456 -1.123 -7.022 1.00 0.09 H new ATOM 0 HD11 ILE A 51 -2.110 3.160 -6.453 1.00 0.06 H new ATOM 0 HD12 ILE A 51 -2.958 2.553 -5.011 1.00 0.06 H new ATOM 0 HD13 ILE A 51 -1.574 1.652 -5.674 1.00 0.06 H new ATOM 730 N LEU A 52 -6.614 -0.906 -5.251 1.00 0.09 N ATOM 731 CA LEU A 52 -7.426 -1.756 -4.412 1.00 0.10 C ATOM 732 C LEU A 52 -8.501 -2.430 -5.223 1.00 0.11 C ATOM 733 O LEU A 52 -8.766 -3.619 -5.055 1.00 0.13 O ATOM 734 CB LEU A 52 -8.060 -0.923 -3.325 1.00 0.10 C ATOM 735 CG LEU A 52 -7.095 -0.448 -2.266 1.00 0.09 C ATOM 736 CD1 LEU A 52 -7.739 0.635 -1.435 1.00 0.10 C ATOM 737 CD2 LEU A 52 -6.685 -1.620 -1.414 1.00 0.10 C ATOM 0 H LEU A 52 -6.764 0.091 -5.098 1.00 0.09 H new ATOM 0 HA LEU A 52 -6.792 -2.524 -3.969 1.00 0.10 H new ATOM 0 HB2 LEU A 52 -8.538 -0.056 -3.780 1.00 0.10 H new ATOM 0 HB3 LEU A 52 -8.847 -1.507 -2.848 1.00 0.10 H new ATOM 0 HG LEU A 52 -6.204 -0.027 -2.732 1.00 0.09 H new ATOM 0 HD11 LEU A 52 -7.038 0.974 -0.672 1.00 0.10 H new ATOM 0 HD12 LEU A 52 -8.010 1.473 -2.077 1.00 0.10 H new ATOM 0 HD13 LEU A 52 -8.635 0.241 -0.955 1.00 0.10 H new ATOM 0 HD21 LEU A 52 -5.988 -1.285 -0.646 1.00 0.10 H new ATOM 0 HD22 LEU A 52 -7.567 -2.051 -0.940 1.00 0.10 H new ATOM 0 HD23 LEU A 52 -6.204 -2.373 -2.038 1.00 0.10 H new ATOM 749 N ALA A 53 -9.104 -1.658 -6.110 1.00 0.12 N ATOM 750 CA ALA A 53 -10.107 -2.182 -7.027 1.00 0.14 C ATOM 751 C ALA A 53 -9.482 -3.308 -7.814 1.00 0.15 C ATOM 752 O ALA A 53 -10.074 -4.363 -8.042 1.00 0.18 O ATOM 753 CB ALA A 53 -10.602 -1.089 -7.961 1.00 0.16 C ATOM 0 H ALA A 53 -8.917 -0.661 -6.217 1.00 0.12 H new ATOM 0 HA ALA A 53 -10.967 -2.550 -6.467 1.00 0.14 H new ATOM 0 HB1 ALA A 53 -11.351 -1.500 -8.638 1.00 0.16 H new ATOM 0 HB2 ALA A 53 -11.046 -0.284 -7.376 1.00 0.16 H new ATOM 0 HB3 ALA A 53 -9.765 -0.698 -8.540 1.00 0.16 H new ATOM 759 N THR A 54 -8.245 -3.058 -8.177 1.00 0.15 N ATOM 760 CA THR A 54 -7.408 -4.012 -8.824 1.00 0.16 C ATOM 761 C THR A 54 -7.087 -5.177 -7.881 1.00 0.15 C ATOM 762 O THR A 54 -7.275 -6.326 -8.247 1.00 0.17 O ATOM 763 CB THR A 54 -6.139 -3.293 -9.307 1.00 0.18 C ATOM 764 OG1 THR A 54 -6.431 -2.554 -10.499 1.00 0.24 O ATOM 765 CG2 THR A 54 -4.987 -4.256 -9.557 1.00 0.24 C ATOM 0 H THR A 54 -7.792 -2.158 -8.021 1.00 0.15 H new ATOM 0 HA THR A 54 -7.919 -4.443 -9.685 1.00 0.16 H new ATOM 0 HB THR A 54 -5.822 -2.614 -8.515 1.00 0.18 H new ATOM 0 HG1 THR A 54 -6.845 -1.698 -10.260 1.00 0.24 H new ATOM 0 HG21 THR A 54 -4.114 -3.699 -9.897 1.00 0.24 H new ATOM 0 HG22 THR A 54 -4.745 -4.782 -8.633 1.00 0.24 H new ATOM 0 HG23 THR A 54 -5.276 -4.978 -10.320 1.00 0.24 H new ATOM 773 N SER A 55 -6.644 -4.872 -6.658 1.00 0.13 N ATOM 774 CA SER A 55 -6.314 -5.885 -5.661 1.00 0.13 C ATOM 775 C SER A 55 -7.425 -6.925 -5.517 1.00 0.11 C ATOM 776 O SER A 55 -7.172 -8.126 -5.583 1.00 0.13 O ATOM 777 CB SER A 55 -6.057 -5.221 -4.318 1.00 0.18 C ATOM 778 OG SER A 55 -5.031 -4.258 -4.415 1.00 0.90 O ATOM 0 H SER A 55 -6.505 -3.915 -6.335 1.00 0.13 H new ATOM 0 HA SER A 55 -5.415 -6.402 -5.998 1.00 0.13 H new ATOM 0 HB2 SER A 55 -6.972 -4.747 -3.962 1.00 0.18 H new ATOM 0 HB3 SER A 55 -5.782 -5.977 -3.582 1.00 0.18 H new ATOM 0 HG SER A 55 -4.169 -4.709 -4.530 1.00 0.90 H new ATOM 784 N ARG A 56 -8.653 -6.461 -5.330 1.00 0.10 N ATOM 785 CA ARG A 56 -9.795 -7.354 -5.171 1.00 0.10 C ATOM 786 C ARG A 56 -10.012 -8.161 -6.446 1.00 0.12 C ATOM 787 O ARG A 56 -10.315 -9.352 -6.393 1.00 0.17 O ATOM 788 CB ARG A 56 -11.035 -6.532 -4.850 1.00 0.11 C ATOM 789 CG ARG A 56 -10.798 -5.486 -3.780 1.00 0.14 C ATOM 790 CD ARG A 56 -11.643 -4.253 -4.032 1.00 0.17 C ATOM 791 NE ARG A 56 -11.349 -3.167 -3.099 1.00 1.28 N ATOM 792 CZ ARG A 56 -11.611 -1.880 -3.333 1.00 1.63 C ATOM 793 NH1 ARG A 56 -12.191 -1.505 -4.469 1.00 1.09 N1+ ATOM 794 NH2 ARG A 56 -11.304 -0.972 -2.415 1.00 2.73 N ATOM 0 H ARG A 56 -8.885 -5.469 -5.284 1.00 0.10 H new ATOM 0 HA ARG A 56 -9.601 -8.048 -4.353 1.00 0.10 H new ATOM 0 HB2 ARG A 56 -11.382 -6.040 -5.759 1.00 0.11 H new ATOM 0 HB3 ARG A 56 -11.832 -7.201 -4.525 1.00 0.11 H new ATOM 0 HG2 ARG A 56 -11.036 -5.901 -2.801 1.00 0.14 H new ATOM 0 HG3 ARG A 56 -9.743 -5.211 -3.762 1.00 0.14 H new ATOM 0 HD2 ARG A 56 -11.476 -3.906 -5.052 1.00 0.17 H new ATOM 0 HD3 ARG A 56 -12.697 -4.518 -3.954 1.00 0.17 H new ATOM 0 HE ARG A 56 -10.914 -3.410 -2.209 1.00 1.28 H new ATOM 0 HH11 ARG A 56 -12.439 -2.203 -5.170 1.00 1.09 H new ATOM 0 HH12 ARG A 56 -12.388 -0.519 -4.640 1.00 1.09 H new ATOM 0 HH21 ARG A 56 -10.871 -1.260 -1.538 1.00 2.73 H new ATOM 0 HH22 ARG A 56 -11.501 0.014 -2.587 1.00 2.73 H new ATOM 808 N SER A 57 -9.835 -7.501 -7.585 1.00 0.13 N ATOM 809 CA SER A 57 -9.945 -8.142 -8.887 1.00 0.17 C ATOM 810 C SER A 57 -8.898 -9.242 -9.045 1.00 0.18 C ATOM 811 O SER A 57 -9.185 -10.330 -9.546 1.00 0.22 O ATOM 812 CB SER A 57 -9.766 -7.096 -9.980 1.00 0.22 C ATOM 813 OG SER A 57 -9.911 -7.663 -11.272 1.00 0.55 O ATOM 0 H SER A 57 -9.611 -6.507 -7.630 1.00 0.13 H new ATOM 0 HA SER A 57 -10.931 -8.598 -8.970 1.00 0.17 H new ATOM 0 HB2 SER A 57 -10.499 -6.300 -9.847 1.00 0.22 H new ATOM 0 HB3 SER A 57 -8.780 -6.640 -9.890 1.00 0.22 H new ATOM 0 HG SER A 57 -9.792 -6.966 -11.950 1.00 0.55 H new ATOM 819 N ARG A 58 -7.683 -8.929 -8.614 1.00 0.18 N ATOM 820 CA ARG A 58 -6.559 -9.853 -8.668 1.00 0.21 C ATOM 821 C ARG A 58 -6.820 -11.068 -7.806 1.00 0.18 C ATOM 822 O ARG A 58 -6.368 -12.174 -8.094 1.00 0.22 O ATOM 823 CB ARG A 58 -5.336 -9.160 -8.116 1.00 0.24 C ATOM 824 CG ARG A 58 -4.988 -7.887 -8.804 1.00 0.27 C ATOM 825 CD ARG A 58 -3.950 -8.128 -9.868 1.00 0.37 C ATOM 826 NE ARG A 58 -2.773 -8.850 -9.376 1.00 1.25 N ATOM 827 CZ ARG A 58 -1.636 -8.978 -10.065 1.00 1.56 C ATOM 828 NH1 ARG A 58 -1.527 -8.454 -11.280 1.00 1.28 N1+ ATOM 829 NH2 ARG A 58 -0.607 -9.631 -9.537 1.00 2.50 N ATOM 0 H ARG A 58 -7.449 -8.020 -8.214 1.00 0.18 H new ATOM 0 HA ARG A 58 -6.416 -10.162 -9.703 1.00 0.21 H new ATOM 0 HB2 ARG A 58 -5.496 -8.955 -7.058 1.00 0.24 H new ATOM 0 HB3 ARG A 58 -4.487 -9.840 -8.184 1.00 0.24 H new ATOM 0 HG2 ARG A 58 -5.882 -7.453 -9.252 1.00 0.27 H new ATOM 0 HG3 ARG A 58 -4.612 -7.166 -8.078 1.00 0.27 H new ATOM 0 HD2 ARG A 58 -4.400 -8.694 -10.684 1.00 0.37 H new ATOM 0 HD3 ARG A 58 -3.634 -7.170 -10.281 1.00 0.37 H new ATOM 0 HE ARG A 58 -2.825 -9.280 -8.453 1.00 1.25 H new ATOM 0 HH11 ARG A 58 -2.314 -7.951 -11.691 1.00 1.28 H new ATOM 0 HH12 ARG A 58 -0.657 -8.554 -11.802 1.00 1.28 H new ATOM 0 HH21 ARG A 58 -0.684 -10.036 -8.604 1.00 2.50 H new ATOM 0 HH22 ARG A 58 0.261 -9.728 -10.065 1.00 2.50 H new ATOM 843 N GLY A 59 -7.559 -10.830 -6.743 1.00 0.14 N ATOM 844 CA GLY A 59 -7.810 -11.855 -5.756 1.00 0.15 C ATOM 845 C GLY A 59 -6.921 -11.674 -4.546 1.00 0.18 C ATOM 846 O GLY A 59 -6.654 -12.618 -3.804 1.00 0.24 O ATOM 0 H GLY A 59 -7.997 -9.931 -6.541 1.00 0.14 H new ATOM 0 HA2 GLY A 59 -8.856 -11.822 -5.451 1.00 0.15 H new ATOM 0 HA3 GLY A 59 -7.637 -12.837 -6.195 1.00 0.15 H new ATOM 850 N TYR A 60 -6.448 -10.448 -4.368 1.00 0.16 N ATOM 851 CA TYR A 60 -5.636 -10.084 -3.221 1.00 0.17 C ATOM 852 C TYR A 60 -6.526 -9.910 -2.002 1.00 0.15 C ATOM 853 O TYR A 60 -6.249 -10.434 -0.923 1.00 0.18 O ATOM 854 CB TYR A 60 -4.898 -8.775 -3.498 1.00 0.16 C ATOM 855 CG TYR A 60 -3.669 -8.900 -4.371 1.00 0.18 C ATOM 856 CD1 TYR A 60 -3.629 -8.289 -5.606 1.00 0.27 C ATOM 857 CD2 TYR A 60 -2.545 -9.602 -3.958 1.00 0.45 C ATOM 858 CE1 TYR A 60 -2.523 -8.355 -6.408 1.00 0.26 C ATOM 859 CE2 TYR A 60 -1.421 -9.683 -4.759 1.00 0.51 C ATOM 860 CZ TYR A 60 -1.415 -9.053 -5.985 1.00 0.28 C ATOM 861 OH TYR A 60 -0.301 -9.117 -6.785 1.00 0.35 O ATOM 0 H TYR A 60 -6.618 -9.679 -5.017 1.00 0.16 H new ATOM 0 HA TYR A 60 -4.909 -10.875 -3.035 1.00 0.17 H new ATOM 0 HB2 TYR A 60 -5.591 -8.079 -3.971 1.00 0.16 H new ATOM 0 HB3 TYR A 60 -4.604 -8.334 -2.546 1.00 0.16 H new ATOM 0 HD1 TYR A 60 -4.495 -7.743 -5.950 1.00 0.27 H new ATOM 0 HD2 TYR A 60 -2.549 -10.093 -2.996 1.00 0.45 H new ATOM 0 HE1 TYR A 60 -2.519 -7.862 -7.369 1.00 0.26 H new ATOM 0 HE2 TYR A 60 -0.555 -10.236 -4.427 1.00 0.51 H new ATOM 0 HH TYR A 60 0.392 -9.647 -6.339 1.00 0.35 H new ATOM 871 N ILE A 61 -7.601 -9.157 -2.198 1.00 0.12 N ATOM 872 CA ILE A 61 -8.509 -8.809 -1.134 1.00 0.12 C ATOM 873 C ILE A 61 -9.945 -8.811 -1.599 1.00 0.11 C ATOM 874 O ILE A 61 -10.276 -9.221 -2.712 1.00 0.11 O ATOM 875 CB ILE A 61 -8.236 -7.393 -0.644 1.00 0.10 C ATOM 876 CG1 ILE A 61 -8.064 -6.488 -1.862 1.00 0.09 C ATOM 877 CG2 ILE A 61 -7.018 -7.358 0.269 1.00 0.11 C ATOM 878 CD1 ILE A 61 -8.265 -5.025 -1.577 1.00 0.11 C ATOM 0 H ILE A 61 -7.861 -8.773 -3.107 1.00 0.12 H new ATOM 0 HA ILE A 61 -8.355 -9.551 -0.351 1.00 0.12 H new ATOM 0 HB ILE A 61 -9.076 -7.033 -0.049 1.00 0.10 H new ATOM 0 HG12 ILE A 61 -7.064 -6.633 -2.270 1.00 0.09 H new ATOM 0 HG13 ILE A 61 -8.770 -6.797 -2.633 1.00 0.09 H new ATOM 0 HG21 ILE A 61 -6.845 -6.336 0.605 1.00 0.11 H new ATOM 0 HG22 ILE A 61 -7.192 -7.999 1.133 1.00 0.11 H new ATOM 0 HG23 ILE A 61 -6.144 -7.714 -0.277 1.00 0.11 H new ATOM 0 HD11 ILE A 61 -8.125 -4.453 -2.494 1.00 0.11 H new ATOM 0 HD12 ILE A 61 -9.275 -4.863 -1.199 1.00 0.11 H new ATOM 0 HD13 ILE A 61 -7.541 -4.697 -0.831 1.00 0.11 H new ATOM 890 N THR A 62 -10.773 -8.319 -0.710 1.00 0.12 N ATOM 891 CA THR A 62 -12.158 -8.048 -0.972 1.00 0.12 C ATOM 892 C THR A 62 -12.516 -6.672 -0.426 1.00 0.13 C ATOM 893 O THR A 62 -12.060 -6.309 0.654 1.00 0.13 O ATOM 894 CB THR A 62 -13.043 -9.116 -0.318 1.00 0.14 C ATOM 895 OG1 THR A 62 -13.238 -10.220 -1.210 1.00 0.16 O ATOM 896 CG2 THR A 62 -14.373 -8.534 0.133 1.00 0.16 C ATOM 0 H THR A 62 -10.489 -8.091 0.243 1.00 0.12 H new ATOM 0 HA THR A 62 -12.328 -8.068 -2.048 1.00 0.12 H new ATOM 0 HB THR A 62 -12.530 -9.481 0.572 1.00 0.14 H new ATOM 0 HG1 THR A 62 -13.803 -10.894 -0.778 1.00 0.16 H new ATOM 0 HG21 THR A 62 -14.976 -9.317 0.592 1.00 0.16 H new ATOM 0 HG22 THR A 62 -14.195 -7.740 0.859 1.00 0.16 H new ATOM 0 HG23 THR A 62 -14.902 -8.126 -0.728 1.00 0.16 H new ATOM 904 N GLY A 63 -13.312 -5.925 -1.182 1.00 0.15 N ATOM 905 CA GLY A 63 -13.797 -4.621 -0.754 1.00 0.17 C ATOM 906 C GLY A 63 -12.759 -3.787 -0.027 1.00 0.17 C ATOM 907 O GLY A 63 -11.631 -3.614 -0.499 1.00 0.24 O ATOM 0 H GLY A 63 -13.638 -6.206 -2.107 1.00 0.15 H new ATOM 0 HA2 GLY A 63 -14.145 -4.069 -1.627 1.00 0.17 H new ATOM 0 HA3 GLY A 63 -14.658 -4.761 -0.101 1.00 0.17 H new ATOM 911 N ASP A 64 -13.135 -3.298 1.140 1.00 0.14 N ATOM 912 CA ASP A 64 -12.241 -2.506 1.968 1.00 0.14 C ATOM 913 C ASP A 64 -11.590 -3.371 3.036 1.00 0.11 C ATOM 914 O ASP A 64 -10.987 -2.864 3.979 1.00 0.13 O ATOM 915 CB ASP A 64 -12.991 -1.350 2.627 1.00 0.19 C ATOM 916 CG ASP A 64 -14.207 -1.801 3.411 1.00 1.30 C ATOM 917 OD1 ASP A 64 -14.109 -1.913 4.651 1.00 2.21 O ATOM 918 OD2 ASP A 64 -15.260 -2.057 2.796 1.00 1.57 O1- ATOM 0 H ASP A 64 -14.063 -3.437 1.540 1.00 0.14 H new ATOM 0 HA ASP A 64 -11.464 -2.097 1.322 1.00 0.14 H new ATOM 0 HB2 ASP A 64 -12.313 -0.818 3.294 1.00 0.19 H new ATOM 0 HB3 ASP A 64 -13.303 -0.642 1.859 1.00 0.19 H new ATOM 923 N GLN A 65 -11.701 -4.678 2.862 1.00 0.10 N ATOM 924 CA GLN A 65 -11.112 -5.659 3.756 1.00 0.10 C ATOM 925 C GLN A 65 -9.621 -5.798 3.534 1.00 0.08 C ATOM 926 O GLN A 65 -9.076 -6.890 3.552 1.00 0.09 O ATOM 927 CB GLN A 65 -11.798 -6.991 3.602 1.00 0.11 C ATOM 928 CG GLN A 65 -13.286 -6.829 3.473 1.00 0.16 C ATOM 929 CD GLN A 65 -13.946 -6.507 4.788 1.00 0.28 C ATOM 930 OE1 GLN A 65 -13.501 -6.940 5.850 1.00 0.66 O ATOM 931 NE2 GLN A 65 -14.993 -5.718 4.729 1.00 0.34 N ATOM 0 H GLN A 65 -12.212 -5.093 2.082 1.00 0.10 H new ATOM 0 HA GLN A 65 -11.258 -5.304 4.776 1.00 0.10 H new ATOM 0 HB2 GLN A 65 -11.409 -7.503 2.722 1.00 0.11 H new ATOM 0 HB3 GLN A 65 -11.572 -7.620 4.463 1.00 0.11 H new ATOM 0 HG2 GLN A 65 -13.501 -6.035 2.758 1.00 0.16 H new ATOM 0 HG3 GLN A 65 -13.715 -7.746 3.070 1.00 0.16 H new ATOM 0 HE21 GLN A 65 -15.328 -5.382 3.826 1.00 0.34 H new ATOM 0 HE22 GLN A 65 -15.472 -5.441 5.586 1.00 0.34 H new ATOM 940 N TYR A 66 -8.990 -4.706 3.234 1.00 0.07 N ATOM 941 CA TYR A 66 -7.567 -4.699 3.017 1.00 0.06 C ATOM 942 C TYR A 66 -6.887 -4.014 4.175 1.00 0.05 C ATOM 943 O TYR A 66 -7.533 -3.340 4.965 1.00 0.05 O ATOM 944 CB TYR A 66 -7.226 -3.963 1.740 1.00 0.07 C ATOM 945 CG TYR A 66 -7.630 -2.506 1.762 1.00 0.07 C ATOM 946 CD1 TYR A 66 -6.699 -1.516 2.042 1.00 0.08 C ATOM 947 CD2 TYR A 66 -8.937 -2.124 1.510 1.00 0.08 C ATOM 948 CE1 TYR A 66 -7.064 -0.184 2.065 1.00 0.09 C ATOM 949 CE2 TYR A 66 -9.310 -0.794 1.537 1.00 0.09 C ATOM 950 CZ TYR A 66 -8.373 0.168 1.814 1.00 0.09 C ATOM 951 OH TYR A 66 -8.746 1.492 1.822 1.00 0.11 O ATOM 0 H TYR A 66 -9.439 -3.796 3.132 1.00 0.07 H new ATOM 0 HA TYR A 66 -7.223 -5.730 2.935 1.00 0.06 H new ATOM 0 HB2 TYR A 66 -6.152 -4.032 1.565 1.00 0.07 H new ATOM 0 HB3 TYR A 66 -7.718 -4.457 0.902 1.00 0.07 H new ATOM 0 HD1 TYR A 66 -5.674 -1.791 2.245 1.00 0.08 H new ATOM 0 HD2 TYR A 66 -9.677 -2.879 1.289 1.00 0.08 H new ATOM 0 HE1 TYR A 66 -6.328 0.577 2.278 1.00 0.09 H new ATOM 0 HE2 TYR A 66 -10.334 -0.513 1.341 1.00 0.09 H new ATOM 0 HH TYR A 66 -7.946 2.057 1.847 1.00 0.11 H new ATOM 961 N ILE A 67 -5.593 -4.175 4.268 1.00 0.05 N ATOM 962 CA ILE A 67 -4.829 -3.465 5.255 1.00 0.05 C ATOM 963 C ILE A 67 -3.664 -2.771 4.598 1.00 0.05 C ATOM 964 O ILE A 67 -2.671 -3.376 4.254 1.00 0.06 O ATOM 965 CB ILE A 67 -4.313 -4.392 6.366 1.00 0.05 C ATOM 966 CG1 ILE A 67 -5.476 -4.968 7.157 1.00 0.06 C ATOM 967 CG2 ILE A 67 -3.345 -3.646 7.270 1.00 0.06 C ATOM 968 CD1 ILE A 67 -5.053 -5.987 8.178 1.00 0.07 C ATOM 0 H ILE A 67 -5.046 -4.794 3.669 1.00 0.05 H new ATOM 0 HA ILE A 67 -5.492 -2.732 5.715 1.00 0.05 H new ATOM 0 HB ILE A 67 -3.774 -5.223 5.911 1.00 0.05 H new ATOM 0 HG12 ILE A 67 -6.002 -4.156 7.660 1.00 0.06 H new ATOM 0 HG13 ILE A 67 -6.184 -5.427 6.467 1.00 0.06 H new ATOM 0 HG21 ILE A 67 -2.988 -4.316 8.052 1.00 0.06 H new ATOM 0 HG22 ILE A 67 -2.499 -3.291 6.682 1.00 0.06 H new ATOM 0 HG23 ILE A 67 -3.853 -2.796 7.725 1.00 0.06 H new ATOM 0 HD11 ILE A 67 -5.931 -6.358 8.707 1.00 0.07 H new ATOM 0 HD12 ILE A 67 -4.553 -6.817 7.678 1.00 0.07 H new ATOM 0 HD13 ILE A 67 -4.368 -5.526 8.890 1.00 0.07 H new ATOM 980 N LEU A 68 -3.799 -1.501 4.415 1.00 0.05 N ATOM 981 CA LEU A 68 -2.766 -0.731 3.774 1.00 0.06 C ATOM 982 C LEU A 68 -1.925 -0.035 4.843 1.00 0.07 C ATOM 983 O LEU A 68 -2.418 0.218 5.937 1.00 0.11 O ATOM 984 CB LEU A 68 -3.427 0.260 2.845 1.00 0.06 C ATOM 985 CG LEU A 68 -2.516 1.285 2.212 1.00 0.07 C ATOM 986 CD1 LEU A 68 -1.932 0.744 0.923 1.00 0.09 C ATOM 987 CD2 LEU A 68 -3.274 2.573 1.986 1.00 0.10 C ATOM 0 H LEU A 68 -4.618 -0.963 4.700 1.00 0.05 H new ATOM 0 HA LEU A 68 -2.100 -1.366 3.190 1.00 0.06 H new ATOM 0 HB2 LEU A 68 -3.925 -0.294 2.050 1.00 0.06 H new ATOM 0 HB3 LEU A 68 -4.203 0.787 3.401 1.00 0.06 H new ATOM 0 HG LEU A 68 -1.684 1.497 2.884 1.00 0.07 H new ATOM 0 HD11 LEU A 68 -1.277 1.493 0.477 1.00 0.09 H new ATOM 0 HD12 LEU A 68 -1.359 -0.159 1.134 1.00 0.09 H new ATOM 0 HD13 LEU A 68 -2.739 0.508 0.229 1.00 0.09 H new ATOM 0 HD21 LEU A 68 -2.612 3.309 1.529 1.00 0.10 H new ATOM 0 HD22 LEU A 68 -4.120 2.386 1.325 1.00 0.10 H new ATOM 0 HD23 LEU A 68 -3.637 2.954 2.941 1.00 0.10 H new ATOM 999 N GLU A 69 -0.662 0.244 4.552 1.00 0.07 N ATOM 1000 CA GLU A 69 0.224 0.881 5.529 1.00 0.08 C ATOM 1001 C GLU A 69 1.274 1.737 4.860 1.00 0.08 C ATOM 1002 O GLU A 69 1.778 1.395 3.790 1.00 0.09 O ATOM 1003 CB GLU A 69 0.919 -0.180 6.389 1.00 0.11 C ATOM 1004 CG GLU A 69 0.048 -0.731 7.504 1.00 0.17 C ATOM 1005 CD GLU A 69 0.292 -0.051 8.837 1.00 0.42 C ATOM 1006 OE1 GLU A 69 0.178 -0.727 9.882 1.00 0.93 O ATOM 1007 OE2 GLU A 69 0.625 1.152 8.850 1.00 0.76 O1- ATOM 0 H GLU A 69 -0.225 0.042 3.653 1.00 0.07 H new ATOM 0 HA GLU A 69 -0.397 1.521 6.156 1.00 0.08 H new ATOM 0 HB2 GLU A 69 1.237 -1.003 5.748 1.00 0.11 H new ATOM 0 HB3 GLU A 69 1.820 0.252 6.824 1.00 0.11 H new ATOM 0 HG2 GLU A 69 -1.001 -0.615 7.230 1.00 0.17 H new ATOM 0 HG3 GLU A 69 0.234 -1.800 7.608 1.00 0.17 H new ATOM 1014 N ARG A 70 1.577 2.871 5.487 1.00 0.10 N ATOM 1015 CA ARG A 70 2.683 3.703 5.048 1.00 0.10 C ATOM 1016 C ARG A 70 3.996 3.003 5.292 1.00 0.09 C ATOM 1017 O ARG A 70 4.218 2.410 6.349 1.00 0.10 O ATOM 1018 CB ARG A 70 2.698 5.048 5.766 1.00 0.14 C ATOM 1019 CG ARG A 70 1.395 5.796 5.672 1.00 0.40 C ATOM 1020 CD ARG A 70 0.577 5.664 6.936 1.00 0.30 C ATOM 1021 NE ARG A 70 0.058 6.951 7.429 1.00 0.84 N ATOM 1022 CZ ARG A 70 -0.734 7.788 6.739 1.00 1.21 C ATOM 1023 NH1 ARG A 70 -1.034 7.561 5.463 1.00 1.48 N1+ ATOM 1024 NH2 ARG A 70 -1.204 8.878 7.332 1.00 1.74 N ATOM 0 H ARG A 70 1.072 3.230 6.297 1.00 0.10 H new ATOM 0 HA ARG A 70 2.547 3.880 3.981 1.00 0.10 H new ATOM 0 HB2 ARG A 70 2.940 4.887 6.817 1.00 0.14 H new ATOM 0 HB3 ARG A 70 3.493 5.665 5.347 1.00 0.14 H new ATOM 0 HG2 ARG A 70 1.595 6.850 5.477 1.00 0.40 H new ATOM 0 HG3 ARG A 70 0.820 5.419 4.826 1.00 0.40 H new ATOM 0 HD2 ARG A 70 -0.259 4.989 6.751 1.00 0.30 H new ATOM 0 HD3 ARG A 70 1.191 5.206 7.712 1.00 0.30 H new ATOM 0 HE ARG A 70 0.322 7.230 8.374 1.00 0.84 H new ATOM 0 HH11 ARG A 70 -0.661 6.738 4.990 1.00 1.48 H new ATOM 0 HH12 ARG A 70 -1.638 8.210 4.958 1.00 1.48 H new ATOM 0 HH21 ARG A 70 -0.963 9.074 8.304 1.00 1.74 H new ATOM 0 HH22 ARG A 70 -1.806 9.520 6.816 1.00 1.74 H new ATOM 1038 N VAL A 71 4.858 3.081 4.303 1.00 0.07 N ATOM 1039 CA VAL A 71 6.108 2.358 4.326 1.00 0.07 C ATOM 1040 C VAL A 71 7.300 3.259 4.067 1.00 0.07 C ATOM 1041 O VAL A 71 8.128 3.433 4.944 1.00 0.08 O ATOM 1042 CB VAL A 71 6.081 1.241 3.285 1.00 0.08 C ATOM 1043 CG1 VAL A 71 7.349 0.416 3.339 1.00 0.07 C ATOM 1044 CG2 VAL A 71 4.854 0.374 3.486 1.00 0.11 C ATOM 0 H VAL A 71 4.713 3.644 3.465 1.00 0.07 H new ATOM 0 HA VAL A 71 6.220 1.940 5.326 1.00 0.07 H new ATOM 0 HB VAL A 71 6.027 1.691 2.294 1.00 0.08 H new ATOM 0 HG11 VAL A 71 7.303 -0.372 2.587 1.00 0.07 H new ATOM 0 HG12 VAL A 71 8.208 1.056 3.141 1.00 0.07 H new ATOM 0 HG13 VAL A 71 7.450 -0.031 4.328 1.00 0.07 H new ATOM 0 HG21 VAL A 71 4.843 -0.420 2.739 1.00 0.11 H new ATOM 0 HG22 VAL A 71 4.879 -0.066 4.483 1.00 0.11 H new ATOM 0 HG23 VAL A 71 3.957 0.984 3.381 1.00 0.11 H new ATOM 1054 N ASN A 72 7.386 3.836 2.874 1.00 0.06 N ATOM 1055 CA ASN A 72 8.594 4.556 2.479 1.00 0.07 C ATOM 1056 C ASN A 72 8.276 5.762 1.621 1.00 0.07 C ATOM 1057 O ASN A 72 7.204 5.849 1.032 1.00 0.08 O ATOM 1058 CB ASN A 72 9.495 3.610 1.708 1.00 0.10 C ATOM 1059 CG ASN A 72 10.894 4.133 1.437 1.00 0.12 C ATOM 1060 OD1 ASN A 72 11.111 4.923 0.529 1.00 0.13 O ATOM 1061 ND2 ASN A 72 11.859 3.646 2.196 1.00 0.14 N ATOM 0 H ASN A 72 6.647 3.821 2.172 1.00 0.06 H new ATOM 0 HA ASN A 72 9.091 4.914 3.381 1.00 0.07 H new ATOM 0 HB2 ASN A 72 9.574 2.675 2.263 1.00 0.10 H new ATOM 0 HB3 ASN A 72 9.020 3.376 0.755 1.00 0.10 H new ATOM 0 HD21 ASN A 72 12.826 3.927 2.034 1.00 0.14 H new ATOM 0 HD22 ASN A 72 11.637 2.989 2.944 1.00 0.14 H new ATOM 1068 N ILE A 73 9.215 6.687 1.554 1.00 0.08 N ATOM 1069 CA ILE A 73 9.102 7.806 0.628 1.00 0.08 C ATOM 1070 C ILE A 73 10.282 7.810 -0.337 1.00 0.09 C ATOM 1071 O ILE A 73 11.405 8.150 0.032 1.00 0.11 O ATOM 1072 CB ILE A 73 9.011 9.186 1.328 1.00 0.08 C ATOM 1073 CG1 ILE A 73 7.700 9.342 2.098 1.00 0.08 C ATOM 1074 CG2 ILE A 73 9.121 10.293 0.297 1.00 0.09 C ATOM 1075 CD1 ILE A 73 7.607 10.642 2.876 1.00 0.10 C ATOM 0 H ILE A 73 10.061 6.689 2.124 1.00 0.08 H new ATOM 0 HA ILE A 73 8.165 7.658 0.091 1.00 0.08 H new ATOM 0 HB ILE A 73 9.834 9.252 2.039 1.00 0.08 H new ATOM 0 HG12 ILE A 73 6.867 9.287 1.397 1.00 0.08 H new ATOM 0 HG13 ILE A 73 7.591 8.506 2.789 1.00 0.08 H new ATOM 0 HG21 ILE A 73 9.056 11.261 0.794 1.00 0.09 H new ATOM 0 HG22 ILE A 73 10.077 10.214 -0.221 1.00 0.09 H new ATOM 0 HG23 ILE A 73 8.309 10.201 -0.424 1.00 0.09 H new ATOM 0 HD11 ILE A 73 6.651 10.686 3.398 1.00 0.10 H new ATOM 0 HD12 ILE A 73 8.419 10.691 3.601 1.00 0.10 H new ATOM 0 HD13 ILE A 73 7.684 11.484 2.188 1.00 0.10 H new ATOM 1087 N VAL A 74 10.015 7.417 -1.572 1.00 0.10 N ATOM 1088 CA VAL A 74 11.035 7.407 -2.615 1.00 0.13 C ATOM 1089 C VAL A 74 10.745 8.513 -3.608 1.00 0.15 C ATOM 1090 O VAL A 74 9.767 8.429 -4.346 1.00 0.15 O ATOM 1091 CB VAL A 74 11.087 6.064 -3.378 1.00 0.15 C ATOM 1092 CG1 VAL A 74 12.106 6.127 -4.507 1.00 0.18 C ATOM 1093 CG2 VAL A 74 11.411 4.914 -2.443 1.00 0.24 C ATOM 0 H VAL A 74 9.096 7.099 -1.880 1.00 0.10 H new ATOM 0 HA VAL A 74 11.998 7.555 -2.127 1.00 0.13 H new ATOM 0 HB VAL A 74 10.100 5.887 -3.806 1.00 0.15 H new ATOM 0 HG11 VAL A 74 12.127 5.172 -5.032 1.00 0.18 H new ATOM 0 HG12 VAL A 74 11.828 6.918 -5.204 1.00 0.18 H new ATOM 0 HG13 VAL A 74 13.093 6.337 -4.095 1.00 0.18 H new ATOM 0 HG21 VAL A 74 11.441 3.983 -3.008 1.00 0.24 H new ATOM 0 HG22 VAL A 74 12.381 5.086 -1.977 1.00 0.24 H new ATOM 0 HG23 VAL A 74 10.644 4.846 -1.671 1.00 0.24 H new ATOM 1103 N ASN A 75 11.564 9.565 -3.592 1.00 0.20 N ATOM 1104 CA ASN A 75 11.371 10.717 -4.480 1.00 0.25 C ATOM 1105 C ASN A 75 10.071 11.450 -4.121 1.00 0.20 C ATOM 1106 O ASN A 75 9.681 12.425 -4.754 1.00 0.25 O ATOM 1107 CB ASN A 75 11.349 10.205 -5.940 1.00 0.29 C ATOM 1108 CG ASN A 75 10.637 11.110 -6.929 1.00 0.33 C ATOM 1109 OD1 ASN A 75 11.262 11.909 -7.627 1.00 0.39 O ATOM 1110 ND2 ASN A 75 9.314 11.018 -6.967 1.00 0.31 N ATOM 0 H ASN A 75 12.370 9.645 -2.973 1.00 0.20 H new ATOM 0 HA ASN A 75 12.187 11.431 -4.363 1.00 0.25 H new ATOM 0 HB2 ASN A 75 12.377 10.064 -6.275 1.00 0.29 H new ATOM 0 HB3 ASN A 75 10.871 9.226 -5.958 1.00 0.29 H new ATOM 0 HD21 ASN A 75 8.778 11.622 -7.590 1.00 0.31 H new ATOM 0 HD22 ASN A 75 8.832 10.343 -6.373 1.00 0.31 H new ATOM 1117 N GLY A 76 9.471 11.052 -3.020 1.00 0.13 N ATOM 1118 CA GLY A 76 8.162 11.555 -2.688 1.00 0.10 C ATOM 1119 C GLY A 76 7.046 10.720 -3.294 1.00 0.09 C ATOM 1120 O GLY A 76 5.902 11.152 -3.329 1.00 0.11 O ATOM 0 H GLY A 76 9.864 10.391 -2.350 1.00 0.13 H new ATOM 0 HA2 GLY A 76 8.048 11.575 -1.604 1.00 0.10 H new ATOM 0 HA3 GLY A 76 8.072 12.584 -3.037 1.00 0.10 H new ATOM 1124 N ASN A 77 7.372 9.515 -3.757 1.00 0.09 N ATOM 1125 CA ASN A 77 6.387 8.617 -4.354 1.00 0.10 C ATOM 1126 C ASN A 77 5.811 7.678 -3.311 1.00 0.09 C ATOM 1127 O ASN A 77 5.568 6.513 -3.603 1.00 0.10 O ATOM 1128 CB ASN A 77 6.995 7.809 -5.497 1.00 0.14 C ATOM 1129 CG ASN A 77 7.219 8.641 -6.739 1.00 0.23 C ATOM 1130 OD1 ASN A 77 6.521 9.625 -6.977 1.00 0.38 O ATOM 1131 ND2 ASN A 77 8.186 8.247 -7.542 1.00 0.36 N ATOM 0 H ASN A 77 8.319 9.136 -3.729 1.00 0.09 H new ATOM 0 HA ASN A 77 5.584 9.235 -4.756 1.00 0.10 H new ATOM 0 HB2 ASN A 77 7.945 7.384 -5.172 1.00 0.14 H new ATOM 0 HB3 ASN A 77 6.337 6.974 -5.737 1.00 0.14 H new ATOM 0 HD21 ASN A 77 8.379 8.764 -8.399 1.00 0.36 H new ATOM 0 HD22 ASN A 77 8.741 7.425 -7.306 1.00 0.36 H new ATOM 1138 N GLY A 78 5.612 8.223 -2.107 1.00 0.07 N ATOM 1139 CA GLY A 78 5.278 7.449 -0.905 1.00 0.07 C ATOM 1140 C GLY A 78 4.671 6.090 -1.162 1.00 0.06 C ATOM 1141 O GLY A 78 3.565 5.969 -1.693 1.00 0.08 O ATOM 0 H GLY A 78 5.679 9.226 -1.936 1.00 0.07 H new ATOM 0 HA2 GLY A 78 6.184 7.318 -0.313 1.00 0.07 H new ATOM 0 HA3 GLY A 78 4.583 8.031 -0.299 1.00 0.07 H new ATOM 1145 N TYR A 79 5.405 5.074 -0.765 1.00 0.06 N ATOM 1146 CA TYR A 79 5.028 3.702 -1.022 1.00 0.05 C ATOM 1147 C TYR A 79 4.210 3.145 0.118 1.00 0.06 C ATOM 1148 O TYR A 79 4.505 3.369 1.297 1.00 0.06 O ATOM 1149 CB TYR A 79 6.261 2.834 -1.268 1.00 0.06 C ATOM 1150 CG TYR A 79 6.869 3.040 -2.637 1.00 0.07 C ATOM 1151 CD1 TYR A 79 6.915 2.004 -3.558 1.00 0.09 C ATOM 1152 CD2 TYR A 79 7.377 4.275 -3.017 1.00 0.11 C ATOM 1153 CE1 TYR A 79 7.446 2.184 -4.804 1.00 0.13 C ATOM 1154 CE2 TYR A 79 7.916 4.473 -4.270 1.00 0.15 C ATOM 1155 CZ TYR A 79 7.949 3.418 -5.167 1.00 0.15 C ATOM 1156 OH TYR A 79 8.474 3.596 -6.426 1.00 0.19 O ATOM 0 H TYR A 79 6.282 5.176 -0.254 1.00 0.06 H new ATOM 0 HA TYR A 79 4.414 3.688 -1.923 1.00 0.05 H new ATOM 0 HB2 TYR A 79 7.010 3.054 -0.508 1.00 0.06 H new ATOM 0 HB3 TYR A 79 5.988 1.785 -1.152 1.00 0.06 H new ATOM 0 HD1 TYR A 79 6.523 1.035 -3.285 1.00 0.09 H new ATOM 0 HD2 TYR A 79 7.349 5.097 -2.317 1.00 0.11 H new ATOM 0 HE1 TYR A 79 7.472 1.362 -5.504 1.00 0.13 H new ATOM 0 HE2 TYR A 79 8.308 5.440 -4.549 1.00 0.15 H new ATOM 0 HH TYR A 79 8.784 4.521 -6.523 1.00 0.19 H new ATOM 1166 N TYR A 80 3.179 2.429 -0.258 1.00 0.07 N ATOM 1167 CA TYR A 80 2.252 1.848 0.679 1.00 0.07 C ATOM 1168 C TYR A 80 2.192 0.352 0.482 1.00 0.09 C ATOM 1169 O TYR A 80 2.182 -0.122 -0.647 1.00 0.13 O ATOM 1170 CB TYR A 80 0.868 2.438 0.460 1.00 0.07 C ATOM 1171 CG TYR A 80 0.678 3.816 1.038 1.00 0.07 C ATOM 1172 CD1 TYR A 80 1.184 4.922 0.377 1.00 0.09 C ATOM 1173 CD2 TYR A 80 0.008 4.012 2.243 1.00 0.09 C ATOM 1174 CE1 TYR A 80 1.035 6.188 0.892 1.00 0.11 C ATOM 1175 CE2 TYR A 80 -0.149 5.281 2.763 1.00 0.11 C ATOM 1176 CZ TYR A 80 0.286 6.334 2.122 1.00 0.11 C ATOM 1177 OH TYR A 80 0.224 7.626 2.591 1.00 0.16 O ATOM 0 H TYR A 80 2.958 2.232 -1.234 1.00 0.07 H new ATOM 0 HA TYR A 80 2.588 2.066 1.693 1.00 0.07 H new ATOM 0 HB2 TYR A 80 0.668 2.476 -0.611 1.00 0.07 H new ATOM 0 HB3 TYR A 80 0.128 1.769 0.898 1.00 0.07 H new ATOM 0 HD1 TYR A 80 1.705 4.788 -0.560 1.00 0.09 H new ATOM 0 HD2 TYR A 80 -0.393 3.163 2.776 1.00 0.09 H new ATOM 0 HE1 TYR A 80 1.463 7.046 0.395 1.00 0.11 H new ATOM 0 HE2 TYR A 80 -0.640 5.406 3.717 1.00 0.11 H new ATOM 0 HH TYR A 80 -0.130 8.212 1.890 1.00 0.16 H new ATOM 1187 N ASN A 81 2.144 -0.394 1.559 1.00 0.10 N ATOM 1188 CA ASN A 81 1.975 -1.833 1.431 1.00 0.14 C ATOM 1189 C ASN A 81 0.519 -2.168 1.574 1.00 0.08 C ATOM 1190 O ASN A 81 -0.189 -1.577 2.386 1.00 0.11 O ATOM 1191 CB ASN A 81 2.755 -2.636 2.477 1.00 0.32 C ATOM 1192 CG ASN A 81 4.253 -2.527 2.342 1.00 0.60 C ATOM 1193 OD1 ASN A 81 4.777 -2.286 1.266 1.00 1.56 O ATOM 1194 ND2 ASN A 81 4.956 -2.727 3.441 1.00 0.33 N ATOM 0 H ASN A 81 2.217 -0.046 2.515 1.00 0.10 H new ATOM 0 HA ASN A 81 2.365 -2.107 0.451 1.00 0.14 H new ATOM 0 HB2 ASN A 81 2.464 -2.297 3.471 1.00 0.32 H new ATOM 0 HB3 ASN A 81 2.469 -3.685 2.402 1.00 0.32 H new ATOM 0 HD21 ASN A 81 5.975 -2.683 3.410 1.00 0.33 H new ATOM 0 HD22 ASN A 81 4.481 -2.926 4.321 1.00 0.33 H new ATOM 1201 N LEU A 82 0.082 -3.108 0.781 1.00 0.06 N ATOM 1202 CA LEU A 82 -1.266 -3.589 0.861 1.00 0.06 C ATOM 1203 C LEU A 82 -1.234 -4.958 1.501 1.00 0.06 C ATOM 1204 O LEU A 82 -0.446 -5.823 1.115 1.00 0.07 O ATOM 1205 CB LEU A 82 -1.870 -3.668 -0.534 1.00 0.08 C ATOM 1206 CG LEU A 82 -3.333 -3.224 -0.663 1.00 0.11 C ATOM 1207 CD1 LEU A 82 -4.136 -4.251 -1.444 1.00 0.19 C ATOM 1208 CD2 LEU A 82 -3.962 -2.979 0.701 1.00 0.08 C ATOM 0 H LEU A 82 0.650 -3.560 0.064 1.00 0.06 H new ATOM 0 HA LEU A 82 -1.879 -2.913 1.457 1.00 0.06 H new ATOM 0 HB2 LEU A 82 -1.266 -3.057 -1.204 1.00 0.08 H new ATOM 0 HB3 LEU A 82 -1.792 -4.697 -0.884 1.00 0.08 H new ATOM 0 HG LEU A 82 -3.347 -2.281 -1.210 1.00 0.11 H new ATOM 0 HD11 LEU A 82 -5.171 -3.919 -1.525 1.00 0.19 H new ATOM 0 HD12 LEU A 82 -3.712 -4.363 -2.442 1.00 0.19 H new ATOM 0 HD13 LEU A 82 -4.102 -5.210 -0.926 1.00 0.19 H new ATOM 0 HD21 LEU A 82 -4.998 -2.666 0.573 1.00 0.08 H new ATOM 0 HD22 LEU A 82 -3.930 -3.898 1.287 1.00 0.08 H new ATOM 0 HD23 LEU A 82 -3.409 -2.198 1.222 1.00 0.08 H new ATOM 1220 N TYR A 83 -2.048 -5.118 2.504 1.00 0.06 N ATOM 1221 CA TYR A 83 -2.096 -6.330 3.281 1.00 0.06 C ATOM 1222 C TYR A 83 -3.494 -6.900 3.282 1.00 0.06 C ATOM 1223 O TYR A 83 -4.467 -6.212 2.979 1.00 0.05 O ATOM 1224 CB TYR A 83 -1.670 -6.026 4.718 1.00 0.06 C ATOM 1225 CG TYR A 83 -0.224 -5.634 4.850 1.00 0.09 C ATOM 1226 CD1 TYR A 83 0.793 -6.566 4.673 1.00 0.11 C ATOM 1227 CD2 TYR A 83 0.127 -4.336 5.154 1.00 0.11 C ATOM 1228 CE1 TYR A 83 2.118 -6.204 4.797 1.00 0.14 C ATOM 1229 CE2 TYR A 83 1.443 -3.969 5.280 1.00 0.15 C ATOM 1230 CZ TYR A 83 2.445 -4.922 5.085 1.00 0.16 C ATOM 1231 OH TYR A 83 3.754 -4.517 5.215 1.00 0.19 O ATOM 0 H TYR A 83 -2.707 -4.403 2.812 1.00 0.06 H new ATOM 0 HA TYR A 83 -1.419 -7.061 2.839 1.00 0.06 H new ATOM 0 HB2 TYR A 83 -2.293 -5.222 5.110 1.00 0.06 H new ATOM 0 HB3 TYR A 83 -1.857 -6.904 5.336 1.00 0.06 H new ATOM 0 HD1 TYR A 83 0.541 -7.589 4.435 1.00 0.11 H new ATOM 0 HD2 TYR A 83 -0.647 -3.596 5.295 1.00 0.11 H new ATOM 0 HE1 TYR A 83 2.895 -6.943 4.664 1.00 0.14 H new ATOM 0 HE2 TYR A 83 1.702 -2.950 5.528 1.00 0.15 H new ATOM 0 HH TYR A 83 3.847 -3.962 6.017 1.00 0.19 H new ATOM 1241 N LYS A 84 -3.570 -8.168 3.594 1.00 0.07 N ATOM 1242 CA LYS A 84 -4.829 -8.831 3.813 1.00 0.08 C ATOM 1243 C LYS A 84 -5.340 -8.470 5.196 1.00 0.08 C ATOM 1244 O LYS A 84 -4.569 -7.968 6.002 1.00 0.08 O ATOM 1245 CB LYS A 84 -4.615 -10.335 3.692 1.00 0.09 C ATOM 1246 CG LYS A 84 -4.301 -10.772 2.282 1.00 0.10 C ATOM 1247 CD LYS A 84 -4.079 -12.271 2.192 1.00 0.11 C ATOM 1248 CE LYS A 84 -4.131 -12.751 0.759 1.00 0.17 C ATOM 1249 NZ LYS A 84 -4.032 -14.231 0.656 1.00 0.57 N1+ ATOM 0 H LYS A 84 -2.756 -8.773 3.704 1.00 0.07 H new ATOM 0 HA LYS A 84 -5.566 -8.517 3.074 1.00 0.08 H new ATOM 0 HB2 LYS A 84 -3.799 -10.635 4.350 1.00 0.09 H new ATOM 0 HB3 LYS A 84 -5.510 -10.853 4.037 1.00 0.09 H new ATOM 0 HG2 LYS A 84 -5.120 -10.486 1.622 1.00 0.10 H new ATOM 0 HG3 LYS A 84 -3.411 -10.251 1.930 1.00 0.10 H new ATOM 0 HD2 LYS A 84 -3.112 -12.524 2.627 1.00 0.11 H new ATOM 0 HD3 LYS A 84 -4.838 -12.789 2.779 1.00 0.11 H new ATOM 0 HE2 LYS A 84 -5.062 -12.419 0.300 1.00 0.17 H new ATOM 0 HE3 LYS A 84 -3.317 -12.294 0.195 1.00 0.17 H new ATOM 0 HZ1 LYS A 84 -4.072 -14.513 -0.344 1.00 0.57 H new ATOM 0 HZ2 LYS A 84 -3.132 -14.548 1.069 1.00 0.57 H new ATOM 0 HZ3 LYS A 84 -4.823 -14.668 1.171 1.00 0.57 H new ATOM 1263 N PRO A 85 -6.626 -8.711 5.499 1.00 0.08 N ATOM 1264 CA PRO A 85 -7.174 -8.474 6.841 1.00 0.09 C ATOM 1265 C PRO A 85 -6.386 -9.209 7.910 1.00 0.10 C ATOM 1266 O PRO A 85 -6.433 -8.868 9.093 1.00 0.12 O ATOM 1267 CB PRO A 85 -8.580 -9.049 6.783 1.00 0.10 C ATOM 1268 CG PRO A 85 -8.936 -9.116 5.337 1.00 0.11 C ATOM 1269 CD PRO A 85 -7.647 -9.189 4.557 1.00 0.10 C ATOM 0 HA PRO A 85 -7.140 -7.415 7.097 1.00 0.09 H new ATOM 0 HB2 PRO A 85 -8.617 -10.038 7.240 1.00 0.10 H new ATOM 0 HB3 PRO A 85 -9.282 -8.419 7.329 1.00 0.10 H new ATOM 0 HG2 PRO A 85 -9.557 -9.989 5.135 1.00 0.11 H new ATOM 0 HG3 PRO A 85 -9.513 -8.239 5.043 1.00 0.11 H new ATOM 0 HD2 PRO A 85 -7.439 -10.207 4.227 1.00 0.10 H new ATOM 0 HD3 PRO A 85 -7.687 -8.566 3.663 1.00 0.10 H new ATOM 1277 N ASP A 86 -5.655 -10.215 7.466 1.00 0.11 N ATOM 1278 CA ASP A 86 -4.865 -11.038 8.354 1.00 0.13 C ATOM 1279 C ASP A 86 -3.460 -10.474 8.477 1.00 0.11 C ATOM 1280 O ASP A 86 -2.646 -10.959 9.250 1.00 0.16 O ATOM 1281 CB ASP A 86 -4.815 -12.463 7.831 1.00 0.20 C ATOM 1282 CG ASP A 86 -4.174 -13.436 8.801 1.00 1.25 C ATOM 1283 OD1 ASP A 86 -3.035 -13.879 8.541 1.00 1.85 O ATOM 1284 OD2 ASP A 86 -4.792 -13.742 9.842 1.00 1.93 O1- ATOM 0 H ASP A 86 -5.594 -10.481 6.483 1.00 0.11 H new ATOM 0 HA ASP A 86 -5.328 -11.041 9.341 1.00 0.13 H new ATOM 0 HB2 ASP A 86 -5.829 -12.797 7.609 1.00 0.20 H new ATOM 0 HB3 ASP A 86 -4.261 -12.479 6.892 1.00 0.20 H new ATOM 1289 N GLY A 87 -3.196 -9.424 7.705 1.00 0.09 N ATOM 1290 CA GLY A 87 -1.902 -8.776 7.722 1.00 0.10 C ATOM 1291 C GLY A 87 -0.971 -9.321 6.658 1.00 0.10 C ATOM 1292 O GLY A 87 0.159 -8.870 6.526 1.00 0.11 O ATOM 0 H GLY A 87 -3.868 -9.008 7.060 1.00 0.09 H new ATOM 0 HA2 GLY A 87 -2.033 -7.704 7.572 1.00 0.10 H new ATOM 0 HA3 GLY A 87 -1.445 -8.907 8.703 1.00 0.10 H new ATOM 1296 N THR A 88 -1.444 -10.279 5.881 1.00 0.10 N ATOM 1297 CA THR A 88 -0.619 -10.892 4.859 1.00 0.10 C ATOM 1298 C THR A 88 -0.242 -9.897 3.763 1.00 0.08 C ATOM 1299 O THR A 88 -1.111 -9.290 3.136 1.00 0.09 O ATOM 1300 CB THR A 88 -1.337 -12.099 4.247 1.00 0.13 C ATOM 1301 OG1 THR A 88 -1.335 -13.189 5.175 1.00 0.17 O ATOM 1302 CG2 THR A 88 -0.690 -12.508 2.937 1.00 0.13 C ATOM 0 H THR A 88 -2.393 -10.648 5.939 1.00 0.10 H new ATOM 0 HA THR A 88 0.301 -11.225 5.338 1.00 0.10 H new ATOM 0 HB THR A 88 -2.369 -11.819 4.035 1.00 0.13 H new ATOM 0 HG1 THR A 88 -1.797 -13.957 4.778 1.00 0.17 H new ATOM 0 HG21 THR A 88 -1.218 -13.367 2.523 1.00 0.13 H new ATOM 0 HG22 THR A 88 -0.739 -11.678 2.232 1.00 0.13 H new ATOM 0 HG23 THR A 88 0.352 -12.774 3.113 1.00 0.13 H new ATOM 1310 N TYR A 89 1.064 -9.717 3.569 1.00 0.08 N ATOM 1311 CA TYR A 89 1.585 -8.860 2.512 1.00 0.08 C ATOM 1312 C TYR A 89 1.099 -9.278 1.138 1.00 0.08 C ATOM 1313 O TYR A 89 1.211 -10.435 0.734 1.00 0.11 O ATOM 1314 CB TYR A 89 3.111 -8.879 2.553 1.00 0.09 C ATOM 1315 CG TYR A 89 3.774 -8.087 1.448 1.00 0.09 C ATOM 1316 CD1 TYR A 89 4.210 -8.717 0.288 1.00 0.11 C ATOM 1317 CD2 TYR A 89 3.968 -6.712 1.562 1.00 0.12 C ATOM 1318 CE1 TYR A 89 4.819 -8.008 -0.725 1.00 0.14 C ATOM 1319 CE2 TYR A 89 4.578 -5.997 0.547 1.00 0.15 C ATOM 1320 CZ TYR A 89 5.001 -6.651 -0.592 1.00 0.16 C ATOM 1321 OH TYR A 89 5.608 -5.947 -1.603 1.00 0.20 O ATOM 0 H TYR A 89 1.785 -10.160 4.138 1.00 0.08 H new ATOM 0 HA TYR A 89 1.215 -7.850 2.689 1.00 0.08 H new ATOM 0 HB2 TYR A 89 3.442 -8.486 3.514 1.00 0.09 H new ATOM 0 HB3 TYR A 89 3.451 -9.913 2.497 1.00 0.09 H new ATOM 0 HD1 TYR A 89 4.069 -9.782 0.179 1.00 0.11 H new ATOM 0 HD2 TYR A 89 3.638 -6.198 2.453 1.00 0.12 H new ATOM 0 HE1 TYR A 89 5.152 -8.515 -1.619 1.00 0.14 H new ATOM 0 HE2 TYR A 89 4.723 -4.931 0.646 1.00 0.15 H new ATOM 0 HH TYR A 89 5.661 -5.000 -1.356 1.00 0.20 H new ATOM 1331 N LEU A 90 0.556 -8.302 0.445 1.00 0.07 N ATOM 1332 CA LEU A 90 0.092 -8.463 -0.913 1.00 0.07 C ATOM 1333 C LEU A 90 1.076 -7.810 -1.885 1.00 0.06 C ATOM 1334 O LEU A 90 1.624 -8.471 -2.768 1.00 0.08 O ATOM 1335 CB LEU A 90 -1.279 -7.815 -1.010 1.00 0.08 C ATOM 1336 CG LEU A 90 -2.333 -8.436 -0.096 1.00 0.09 C ATOM 1337 CD1 LEU A 90 -3.554 -7.544 -0.022 1.00 0.12 C ATOM 1338 CD2 LEU A 90 -2.719 -9.823 -0.580 1.00 0.12 C ATOM 0 H LEU A 90 0.423 -7.361 0.815 1.00 0.07 H new ATOM 0 HA LEU A 90 0.024 -9.518 -1.177 1.00 0.07 H new ATOM 0 HB2 LEU A 90 -1.185 -6.756 -0.770 1.00 0.08 H new ATOM 0 HB3 LEU A 90 -1.626 -7.879 -2.041 1.00 0.08 H new ATOM 0 HG LEU A 90 -1.907 -8.531 0.903 1.00 0.09 H new ATOM 0 HD11 LEU A 90 -4.297 -7.999 0.633 1.00 0.12 H new ATOM 0 HD12 LEU A 90 -3.269 -6.569 0.374 1.00 0.12 H new ATOM 0 HD13 LEU A 90 -3.976 -7.421 -1.020 1.00 0.12 H new ATOM 0 HD21 LEU A 90 -3.471 -10.245 0.087 1.00 0.12 H new ATOM 0 HD22 LEU A 90 -3.126 -9.756 -1.589 1.00 0.12 H new ATOM 0 HD23 LEU A 90 -1.838 -10.465 -0.586 1.00 0.12 H new ATOM 1350 N PHE A 91 1.307 -6.511 -1.699 1.00 0.06 N ATOM 1351 CA PHE A 91 2.286 -5.771 -2.506 1.00 0.06 C ATOM 1352 C PHE A 91 2.623 -4.425 -1.898 1.00 0.05 C ATOM 1353 O PHE A 91 2.043 -4.009 -0.895 1.00 0.07 O ATOM 1354 CB PHE A 91 1.806 -5.532 -3.942 1.00 0.07 C ATOM 1355 CG PHE A 91 0.421 -4.970 -4.074 1.00 0.08 C ATOM 1356 CD1 PHE A 91 -0.643 -5.800 -4.373 1.00 0.12 C ATOM 1357 CD2 PHE A 91 0.182 -3.608 -3.921 1.00 0.08 C ATOM 1358 CE1 PHE A 91 -1.914 -5.291 -4.514 1.00 0.15 C ATOM 1359 CE2 PHE A 91 -1.084 -3.099 -4.060 1.00 0.10 C ATOM 1360 CZ PHE A 91 -2.135 -3.939 -4.356 1.00 0.13 C ATOM 0 H PHE A 91 0.831 -5.946 -0.996 1.00 0.06 H new ATOM 0 HA PHE A 91 3.173 -6.404 -2.522 1.00 0.06 H new ATOM 0 HB2 PHE A 91 2.503 -4.852 -4.431 1.00 0.07 H new ATOM 0 HB3 PHE A 91 1.849 -6.477 -4.483 1.00 0.07 H new ATOM 0 HD1 PHE A 91 -0.475 -6.860 -4.497 1.00 0.12 H new ATOM 0 HD2 PHE A 91 1.002 -2.944 -3.690 1.00 0.08 H new ATOM 0 HE1 PHE A 91 -2.737 -5.950 -4.748 1.00 0.15 H new ATOM 0 HE2 PHE A 91 -1.257 -2.040 -3.937 1.00 0.10 H new ATOM 0 HZ PHE A 91 -3.132 -3.539 -4.464 1.00 0.13 H new ATOM 1370 N THR A 92 3.576 -3.763 -2.530 1.00 0.05 N ATOM 1371 CA THR A 92 3.921 -2.393 -2.224 1.00 0.05 C ATOM 1372 C THR A 92 3.533 -1.522 -3.399 1.00 0.05 C ATOM 1373 O THR A 92 3.954 -1.766 -4.519 1.00 0.09 O ATOM 1374 CB THR A 92 5.421 -2.215 -1.970 1.00 0.08 C ATOM 1375 OG1 THR A 92 5.857 -3.034 -0.880 1.00 0.14 O ATOM 1376 CG2 THR A 92 5.724 -0.755 -1.694 1.00 0.09 C ATOM 0 H THR A 92 4.137 -4.170 -3.279 1.00 0.05 H new ATOM 0 HA THR A 92 3.387 -2.111 -1.317 1.00 0.05 H new ATOM 0 HB THR A 92 5.965 -2.529 -2.861 1.00 0.08 H new ATOM 0 HG1 THR A 92 5.717 -2.556 -0.036 1.00 0.14 H new ATOM 0 HG21 THR A 92 6.792 -0.633 -1.514 1.00 0.09 H new ATOM 0 HG22 THR A 92 5.430 -0.153 -2.554 1.00 0.09 H new ATOM 0 HG23 THR A 92 5.168 -0.428 -0.815 1.00 0.09 H new ATOM 1384 N LEU A 93 2.734 -0.521 -3.152 1.00 0.05 N ATOM 1385 CA LEU A 93 2.254 0.323 -4.213 1.00 0.05 C ATOM 1386 C LEU A 93 2.832 1.717 -4.095 1.00 0.06 C ATOM 1387 O LEU A 93 3.385 2.100 -3.063 1.00 0.06 O ATOM 1388 CB LEU A 93 0.742 0.364 -4.175 1.00 0.05 C ATOM 1389 CG LEU A 93 0.164 1.146 -3.010 1.00 0.05 C ATOM 1390 CD1 LEU A 93 -0.200 2.570 -3.429 1.00 0.06 C ATOM 1391 CD2 LEU A 93 -1.029 0.404 -2.449 1.00 0.06 C ATOM 0 H LEU A 93 2.400 -0.268 -2.222 1.00 0.05 H new ATOM 0 HA LEU A 93 2.577 -0.088 -5.170 1.00 0.05 H new ATOM 0 HB2 LEU A 93 0.379 0.801 -5.105 1.00 0.05 H new ATOM 0 HB3 LEU A 93 0.364 -0.658 -4.134 1.00 0.05 H new ATOM 0 HG LEU A 93 0.918 1.232 -2.227 1.00 0.05 H new ATOM 0 HD11 LEU A 93 -0.612 3.107 -2.574 1.00 0.06 H new ATOM 0 HD12 LEU A 93 0.693 3.084 -3.785 1.00 0.06 H new ATOM 0 HD13 LEU A 93 -0.941 2.536 -4.227 1.00 0.06 H new ATOM 0 HD21 LEU A 93 -1.445 0.964 -1.612 1.00 0.06 H new ATOM 0 HD22 LEU A 93 -1.787 0.294 -3.225 1.00 0.06 H new ATOM 0 HD23 LEU A 93 -0.716 -0.582 -2.105 1.00 0.06 H new ATOM 1403 N ASN A 94 2.685 2.453 -5.163 1.00 0.06 N ATOM 1404 CA ASN A 94 3.093 3.835 -5.232 1.00 0.08 C ATOM 1405 C ASN A 94 1.841 4.674 -5.131 1.00 0.09 C ATOM 1406 O ASN A 94 0.899 4.454 -5.872 1.00 0.15 O ATOM 1407 CB ASN A 94 3.770 4.093 -6.577 1.00 0.09 C ATOM 1408 CG ASN A 94 4.486 5.428 -6.655 1.00 0.19 C ATOM 1409 OD1 ASN A 94 4.047 6.425 -6.081 1.00 1.15 O ATOM 1410 ND2 ASN A 94 5.597 5.452 -7.376 1.00 0.87 N ATOM 0 H ASN A 94 2.271 2.105 -6.028 1.00 0.06 H new ATOM 0 HA ASN A 94 3.792 4.079 -4.432 1.00 0.08 H new ATOM 0 HB2 ASN A 94 4.486 3.295 -6.772 1.00 0.09 H new ATOM 0 HB3 ASN A 94 3.019 4.047 -7.366 1.00 0.09 H new ATOM 0 HD21 ASN A 94 6.124 6.320 -7.472 1.00 0.87 H new ATOM 0 HD22 ASN A 94 5.925 4.602 -7.835 1.00 0.87 H new ATOM 1417 N CYS A 95 1.806 5.605 -4.212 1.00 0.07 N ATOM 1418 CA CYS A 95 0.631 6.424 -4.045 1.00 0.07 C ATOM 1419 C CYS A 95 0.596 7.471 -5.143 1.00 0.08 C ATOM 1420 O CYS A 95 -0.448 7.746 -5.727 1.00 0.10 O ATOM 1421 CB CYS A 95 0.661 7.093 -2.673 1.00 0.09 C ATOM 1422 SG CYS A 95 1.837 8.449 -2.525 1.00 0.18 S ATOM 0 H CYS A 95 2.572 5.815 -3.571 1.00 0.07 H new ATOM 0 HA CYS A 95 -0.264 5.806 -4.110 1.00 0.07 H new ATOM 0 HB2 CYS A 95 -0.337 7.468 -2.444 1.00 0.09 H new ATOM 0 HB3 CYS A 95 0.898 6.340 -1.921 1.00 0.09 H new ATOM 0 HG CYS A 95 2.307 8.485 -1.314 1.00 0.18 H new ATOM 1428 N LYS A 96 1.769 7.993 -5.464 1.00 0.09 N ATOM 1429 CA LYS A 96 1.890 9.129 -6.346 1.00 0.10 C ATOM 1430 C LYS A 96 1.650 8.743 -7.789 1.00 0.11 C ATOM 1431 O LYS A 96 1.301 9.582 -8.620 1.00 0.17 O ATOM 1432 CB LYS A 96 3.259 9.760 -6.164 1.00 0.10 C ATOM 1433 CG LYS A 96 3.353 10.537 -4.889 1.00 0.11 C ATOM 1434 CD LYS A 96 2.711 11.893 -5.006 1.00 0.18 C ATOM 1435 CE LYS A 96 3.385 12.836 -4.049 1.00 0.22 C ATOM 1436 NZ LYS A 96 2.880 14.225 -4.168 1.00 0.31 N1+ ATOM 0 H LYS A 96 2.660 7.637 -5.118 1.00 0.09 H new ATOM 0 HA LYS A 96 1.123 9.858 -6.087 1.00 0.10 H new ATOM 0 HB2 LYS A 96 4.021 8.981 -6.171 1.00 0.10 H new ATOM 0 HB3 LYS A 96 3.469 10.419 -7.006 1.00 0.10 H new ATOM 0 HG2 LYS A 96 2.873 9.977 -4.087 1.00 0.11 H new ATOM 0 HG3 LYS A 96 4.401 10.655 -4.613 1.00 0.11 H new ATOM 0 HD2 LYS A 96 2.800 12.265 -6.027 1.00 0.18 H new ATOM 0 HD3 LYS A 96 1.646 11.826 -4.782 1.00 0.18 H new ATOM 0 HE2 LYS A 96 3.232 12.484 -3.029 1.00 0.22 H new ATOM 0 HE3 LYS A 96 4.460 12.827 -4.232 1.00 0.22 H new ATOM 0 HZ1 LYS A 96 3.664 14.859 -4.424 1.00 0.31 H new ATOM 0 HZ2 LYS A 96 2.147 14.266 -4.904 1.00 0.31 H new ATOM 0 HZ3 LYS A 96 2.475 14.526 -3.259 1.00 0.31 H new ATOM 1450 N THR A 97 1.825 7.474 -8.087 1.00 0.11 N ATOM 1451 CA THR A 97 1.599 6.993 -9.430 1.00 0.11 C ATOM 1452 C THR A 97 0.491 5.949 -9.448 1.00 0.11 C ATOM 1453 O THR A 97 -0.135 5.705 -10.481 1.00 0.12 O ATOM 1454 CB THR A 97 2.892 6.406 -10.010 1.00 0.12 C ATOM 1455 OG1 THR A 97 3.154 5.120 -9.438 1.00 0.11 O ATOM 1456 CG2 THR A 97 4.057 7.338 -9.708 1.00 0.15 C ATOM 0 H THR A 97 2.121 6.761 -7.421 1.00 0.11 H new ATOM 0 HA THR A 97 1.288 7.835 -10.048 1.00 0.11 H new ATOM 0 HB THR A 97 2.776 6.299 -11.088 1.00 0.12 H new ATOM 0 HG1 THR A 97 4.054 4.826 -9.692 1.00 0.11 H new ATOM 0 HG21 THR A 97 4.975 6.919 -10.121 1.00 0.15 H new ATOM 0 HG22 THR A 97 3.869 8.313 -10.157 1.00 0.15 H new ATOM 0 HG23 THR A 97 4.163 7.450 -8.629 1.00 0.15 H new ATOM 1464 N GLY A 98 0.243 5.344 -8.287 1.00 0.10 N ATOM 1465 CA GLY A 98 -0.768 4.324 -8.179 1.00 0.10 C ATOM 1466 C GLY A 98 -0.279 2.993 -8.715 1.00 0.10 C ATOM 1467 O GLY A 98 -1.055 2.053 -8.875 1.00 0.13 O ATOM 0 H GLY A 98 0.733 5.550 -7.417 1.00 0.10 H new ATOM 0 HA2 GLY A 98 -1.061 4.211 -7.135 1.00 0.10 H new ATOM 0 HA3 GLY A 98 -1.657 4.633 -8.728 1.00 0.10 H new ATOM 1471 N TYR A 99 1.017 2.919 -9.006 1.00 0.10 N ATOM 1472 CA TYR A 99 1.634 1.685 -9.425 1.00 0.12 C ATOM 1473 C TYR A 99 1.699 0.735 -8.244 1.00 0.09 C ATOM 1474 O TYR A 99 1.516 1.147 -7.104 1.00 0.09 O ATOM 1475 CB TYR A 99 3.046 1.959 -9.945 1.00 0.18 C ATOM 1476 CG TYR A 99 3.524 0.925 -10.929 1.00 0.33 C ATOM 1477 CD1 TYR A 99 3.135 0.992 -12.253 1.00 0.43 C ATOM 1478 CD2 TYR A 99 4.340 -0.125 -10.534 1.00 0.48 C ATOM 1479 CE1 TYR A 99 3.543 0.040 -13.167 1.00 0.60 C ATOM 1480 CE2 TYR A 99 4.759 -1.081 -11.439 1.00 0.64 C ATOM 1481 CZ TYR A 99 4.356 -0.995 -12.755 1.00 0.69 C ATOM 1482 OH TYR A 99 4.758 -1.956 -13.658 1.00 0.85 O ATOM 0 H TYR A 99 1.656 3.712 -8.956 1.00 0.10 H new ATOM 0 HA TYR A 99 1.044 1.237 -10.224 1.00 0.12 H new ATOM 0 HB2 TYR A 99 3.068 2.940 -10.419 1.00 0.18 H new ATOM 0 HB3 TYR A 99 3.736 1.996 -9.102 1.00 0.18 H new ATOM 0 HD1 TYR A 99 2.501 1.803 -12.579 1.00 0.43 H new ATOM 0 HD2 TYR A 99 4.653 -0.196 -9.503 1.00 0.48 H new ATOM 0 HE1 TYR A 99 3.227 0.106 -14.198 1.00 0.60 H new ATOM 0 HE2 TYR A 99 5.398 -1.890 -11.118 1.00 0.64 H new ATOM 0 HH TYR A 99 5.328 -2.612 -13.205 1.00 0.85 H new ATOM 1492 N PHE A 100 1.950 -0.525 -8.509 1.00 0.10 N ATOM 1493 CA PHE A 100 2.129 -1.490 -7.449 1.00 0.09 C ATOM 1494 C PHE A 100 3.156 -2.534 -7.830 1.00 0.10 C ATOM 1495 O PHE A 100 3.206 -3.006 -8.964 1.00 0.13 O ATOM 1496 CB PHE A 100 0.801 -2.125 -7.038 1.00 0.10 C ATOM 1497 CG PHE A 100 -0.029 -2.615 -8.185 1.00 0.13 C ATOM 1498 CD1 PHE A 100 -0.924 -1.774 -8.822 1.00 0.13 C ATOM 1499 CD2 PHE A 100 0.093 -3.921 -8.625 1.00 0.17 C ATOM 1500 CE1 PHE A 100 -1.686 -2.228 -9.881 1.00 0.16 C ATOM 1501 CE2 PHE A 100 -0.666 -4.383 -9.683 1.00 0.20 C ATOM 1502 CZ PHE A 100 -1.578 -3.511 -10.307 1.00 0.20 C ATOM 0 H PHE A 100 2.035 -0.907 -9.451 1.00 0.10 H new ATOM 0 HA PHE A 100 2.511 -0.958 -6.578 1.00 0.09 H new ATOM 0 HB2 PHE A 100 1.003 -2.961 -6.368 1.00 0.10 H new ATOM 0 HB3 PHE A 100 0.222 -1.395 -6.472 1.00 0.10 H new ATOM 0 HD1 PHE A 100 -1.028 -0.752 -8.488 1.00 0.13 H new ATOM 0 HD2 PHE A 100 0.789 -4.587 -8.136 1.00 0.17 H new ATOM 0 HE1 PHE A 100 -2.373 -1.556 -10.374 1.00 0.16 H new ATOM 0 HE2 PHE A 100 -0.561 -5.401 -10.027 1.00 0.20 H new ATOM 0 HZ PHE A 100 -2.191 -3.863 -11.124 1.00 0.20 H new ATOM 1512 N VAL A 101 3.983 -2.864 -6.862 1.00 0.08 N ATOM 1513 CA VAL A 101 5.115 -3.737 -7.067 1.00 0.09 C ATOM 1514 C VAL A 101 4.872 -5.062 -6.365 1.00 0.10 C ATOM 1515 O VAL A 101 4.322 -5.105 -5.263 1.00 0.12 O ATOM 1516 CB VAL A 101 6.417 -3.082 -6.531 1.00 0.10 C ATOM 1517 CG1 VAL A 101 6.387 -1.577 -6.749 1.00 0.12 C ATOM 1518 CG2 VAL A 101 6.647 -3.402 -5.062 1.00 0.10 C ATOM 0 H VAL A 101 3.887 -2.530 -5.903 1.00 0.08 H new ATOM 0 HA VAL A 101 5.234 -3.911 -8.137 1.00 0.09 H new ATOM 0 HB VAL A 101 7.250 -3.503 -7.094 1.00 0.10 H new ATOM 0 HG11 VAL A 101 7.308 -1.136 -6.367 1.00 0.12 H new ATOM 0 HG12 VAL A 101 6.298 -1.365 -7.815 1.00 0.12 H new ATOM 0 HG13 VAL A 101 5.534 -1.150 -6.222 1.00 0.12 H new ATOM 0 HG21 VAL A 101 7.568 -2.925 -4.726 1.00 0.10 H new ATOM 0 HG22 VAL A 101 5.809 -3.029 -4.473 1.00 0.10 H new ATOM 0 HG23 VAL A 101 6.729 -4.481 -4.933 1.00 0.10 H new ATOM 1528 N GLY A 102 5.271 -6.139 -7.000 1.00 0.11 N ATOM 1529 CA GLY A 102 5.091 -7.442 -6.402 1.00 0.16 C ATOM 1530 C GLY A 102 6.386 -7.949 -5.812 1.00 0.23 C ATOM 1531 O GLY A 102 7.409 -7.268 -5.878 1.00 0.49 O ATOM 0 H GLY A 102 5.716 -6.141 -7.918 1.00 0.11 H new ATOM 0 HA2 GLY A 102 4.329 -7.387 -5.624 1.00 0.16 H new ATOM 0 HA3 GLY A 102 4.730 -8.144 -7.153 1.00 0.16 H new