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 94 ASN : amide:sc= -2.05! C(o=-3.1!,f=-11!) USER MOD Set 1.2: A 97 THR OG1 : rot -175:sc= -1.05 USER MOD Set 2.1: A 24 SER OG : rot -106:sc= 1.98 USER MOD Set 2.2: A 28 TYR OH : rot 170:sc= 1.29 USER MOD Set 2.3: A 81 ASN : amide:sc= -2.28! C(o=6.3!,f=-1.2!) USER MOD Set 2.4: A 83 TYR OH : rot 30:sc= 1.7 USER MOD Set 2.5: A 89 TYR OH : rot -162:sc= 1.27 USER MOD Set 2.6: A 92 THR OG1 : rot -46:sc= 2.3 USER MOD Set 3.1: A 20 GLN : amide:sc= -0.781 X(o=0.44,f=0.3) USER MOD Set 3.2: A 88 THR OG1 : rot 99:sc= 1.23 USER MOD Set 4.1: A 75 ASN :FLIP amide:sc= -0.66 F(o=-3.5,f=-0.83) USER MOD Set 4.2: A 77 ASN : amide:sc= -0.167 K(o=-0.83,f=-2!) USER MOD Set 5.1: A 29 ASN : amide:sc= -16.3! C(o=-19!,f=-20!) USER MOD Set 5.2: A 72 ASN : amide:sc= -2.75 K(o=-19,f=-21!) USER MOD Set 6.1: A 9 ASN : amide:sc= 0.308 K(o=1.1,f=-7.5!) USER MOD Set 6.2: A 66 TYR OH : rot -113:sc= 0.827 USER MOD Single : A 10 MET CE :methyl -168:sc= 0 (180deg=-0.409) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 152:sc= 0.722 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0.219 K(o=0.22,f=-0.59) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 82:sc= 1.11 USER MOD Single : A 37 ASN :FLIP amide:sc= -0.329 F(o=-4.1!,f=-0.33) USER MOD Single : A 38 ASN : amide:sc= 0.93 K(o=0.93,f=-4.8!) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN :FLIP amide:sc= -0.0201 F(o=-1.2,f=-0.02) USER MOD Single : A 54 THR OG1 : rot 83:sc= 0.155 USER MOD Single : A 55 SER OG : rot -79:sc= -0.369! USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 60:sc= 0.782 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 79 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 TYR OH : rot 56:sc= -0.856! USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 95 CYS SG : rot -137:sc= -2.76! 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 -9.345 6.470 -0.431 1.00 0.30 N ATOM 107 CA VAL A 8 -7.931 6.391 -0.070 1.00 0.24 C ATOM 108 C VAL A 8 -7.725 6.221 1.438 1.00 0.19 C ATOM 109 O VAL A 8 -7.574 7.196 2.178 1.00 0.28 O ATOM 110 CB VAL A 8 -7.148 7.625 -0.540 1.00 0.32 C ATOM 111 CG1 VAL A 8 -5.667 7.467 -0.232 1.00 0.31 C ATOM 112 CG2 VAL A 8 -7.376 7.876 -2.025 1.00 0.45 C ATOM 0 HA VAL A 8 -7.549 5.507 -0.581 1.00 0.24 H new ATOM 0 HB VAL A 8 -7.515 8.494 0.006 1.00 0.32 H new ATOM 0 HG11 VAL A 8 -5.128 8.351 -0.572 1.00 0.31 H new ATOM 0 HG12 VAL A 8 -5.529 7.350 0.843 1.00 0.31 H new ATOM 0 HG13 VAL A 8 -5.280 6.587 -0.746 1.00 0.31 H new ATOM 0 HG21 VAL A 8 -6.812 8.755 -2.336 1.00 0.45 H new ATOM 0 HG22 VAL A 8 -7.042 7.010 -2.596 1.00 0.45 H new ATOM 0 HG23 VAL A 8 -8.438 8.043 -2.207 1.00 0.45 H new ATOM 122 N ASN A 9 -7.700 4.983 1.883 1.00 0.15 N ATOM 123 CA ASN A 9 -7.516 4.687 3.291 1.00 0.22 C ATOM 124 C ASN A 9 -6.856 3.327 3.470 1.00 0.16 C ATOM 125 O ASN A 9 -6.392 2.733 2.504 1.00 0.15 O ATOM 126 CB ASN A 9 -8.858 4.743 4.024 1.00 0.41 C ATOM 127 CG ASN A 9 -9.920 3.858 3.417 1.00 0.42 C ATOM 128 OD1 ASN A 9 -10.099 2.716 3.820 1.00 1.41 O ATOM 129 ND2 ASN A 9 -10.633 4.377 2.441 1.00 0.96 N ATOM 0 H ASN A 9 -7.805 4.161 1.289 1.00 0.15 H new ATOM 0 HA ASN A 9 -6.858 5.441 3.723 1.00 0.22 H new ATOM 0 HB2 ASN A 9 -8.706 4.452 5.064 1.00 0.41 H new ATOM 0 HB3 ASN A 9 -9.216 5.773 4.030 1.00 0.41 H new ATOM 0 HD21 ASN A 9 -11.364 3.824 1.993 1.00 0.96 H new ATOM 0 HD22 ASN A 9 -10.455 5.333 2.132 1.00 0.96 H new ATOM 136 N MET A 10 -6.779 2.858 4.706 1.00 0.15 N ATOM 137 CA MET A 10 -6.160 1.570 4.996 1.00 0.12 C ATOM 138 C MET A 10 -7.198 0.463 5.142 1.00 0.08 C ATOM 139 O MET A 10 -6.867 -0.713 5.222 1.00 0.09 O ATOM 140 CB MET A 10 -5.279 1.679 6.237 1.00 0.18 C ATOM 141 CG MET A 10 -4.011 2.482 6.004 1.00 0.39 C ATOM 142 SD MET A 10 -4.284 4.252 5.828 1.00 0.89 S ATOM 143 CE MET A 10 -2.654 4.750 5.286 1.00 0.24 C ATOM 0 H MET A 10 -7.137 3.349 5.526 1.00 0.15 H new ATOM 0 HA MET A 10 -5.530 1.297 4.149 1.00 0.12 H new ATOM 0 HB2 MET A 10 -5.851 2.142 7.041 1.00 0.18 H new ATOM 0 HB3 MET A 10 -5.010 0.677 6.573 1.00 0.18 H new ATOM 0 HG2 MET A 10 -3.328 2.312 6.836 1.00 0.39 H new ATOM 0 HG3 MET A 10 -3.518 2.110 5.106 1.00 0.39 H new ATOM 0 HE1 MET A 10 -2.572 5.836 5.331 1.00 0.24 H new ATOM 0 HE2 MET A 10 -1.902 4.302 5.936 1.00 0.24 H new ATOM 0 HE3 MET A 10 -2.493 4.416 4.261 1.00 0.24 H new ATOM 153 N GLY A 11 -8.437 0.903 5.152 1.00 0.10 N ATOM 154 CA GLY A 11 -9.651 0.076 5.125 1.00 0.10 C ATOM 155 C GLY A 11 -9.860 -0.870 6.295 1.00 0.08 C ATOM 156 O GLY A 11 -10.993 -1.031 6.752 1.00 0.10 O ATOM 0 H GLY A 11 -8.650 1.900 5.181 1.00 0.10 H new ATOM 0 HA2 GLY A 11 -10.513 0.740 5.066 1.00 0.10 H new ATOM 0 HA3 GLY A 11 -9.640 -0.514 4.209 1.00 0.10 H new ATOM 160 N LEU A 12 -8.807 -1.459 6.812 1.00 0.07 N ATOM 161 CA LEU A 12 -8.872 -2.201 8.045 1.00 0.07 C ATOM 162 C LEU A 12 -7.881 -1.630 9.034 1.00 0.08 C ATOM 163 O LEU A 12 -7.070 -0.766 8.697 1.00 0.09 O ATOM 164 CB LEU A 12 -8.624 -3.686 7.816 1.00 0.08 C ATOM 165 CG LEU A 12 -9.554 -4.377 6.814 1.00 0.08 C ATOM 166 CD1 LEU A 12 -9.207 -5.845 6.712 1.00 0.09 C ATOM 167 CD2 LEU A 12 -11.019 -4.224 7.182 1.00 0.11 C ATOM 0 H LEU A 12 -7.880 -1.436 6.387 1.00 0.07 H new ATOM 0 HA LEU A 12 -9.877 -2.105 8.455 1.00 0.07 H new ATOM 0 HB2 LEU A 12 -7.597 -3.814 7.475 1.00 0.08 H new ATOM 0 HB3 LEU A 12 -8.709 -4.200 8.774 1.00 0.08 H new ATOM 0 HG LEU A 12 -9.405 -3.890 5.850 1.00 0.08 H new ATOM 0 HD11 LEU A 12 -9.874 -6.328 5.997 1.00 0.09 H new ATOM 0 HD12 LEU A 12 -8.176 -5.953 6.376 1.00 0.09 H new ATOM 0 HD13 LEU A 12 -9.321 -6.315 7.689 1.00 0.09 H new ATOM 0 HD21 LEU A 12 -11.635 -4.732 6.440 1.00 0.11 H new ATOM 0 HD22 LEU A 12 -11.196 -4.665 8.163 1.00 0.11 H new ATOM 0 HD23 LEU A 12 -11.279 -3.166 7.207 1.00 0.11 H new ATOM 179 N SER A 13 -7.954 -2.112 10.246 1.00 0.10 N ATOM 180 CA SER A 13 -7.040 -1.730 11.283 1.00 0.12 C ATOM 181 C SER A 13 -5.890 -2.729 11.384 1.00 0.13 C ATOM 182 O SER A 13 -6.106 -3.902 11.692 1.00 0.16 O ATOM 183 CB SER A 13 -7.826 -1.672 12.579 1.00 0.15 C ATOM 184 OG SER A 13 -8.524 -0.445 12.708 1.00 1.20 O ATOM 0 H SER A 13 -8.658 -2.788 10.542 1.00 0.10 H new ATOM 0 HA SER A 13 -6.597 -0.758 11.066 1.00 0.12 H new ATOM 0 HB2 SER A 13 -8.534 -2.500 12.614 1.00 0.15 H new ATOM 0 HB3 SER A 13 -7.148 -1.797 13.423 1.00 0.15 H new ATOM 0 HG SER A 13 -9.022 -0.439 13.552 1.00 1.20 H new ATOM 190 N SER A 14 -4.670 -2.262 11.121 1.00 0.13 N ATOM 191 CA SER A 14 -3.484 -3.107 11.231 1.00 0.14 C ATOM 192 C SER A 14 -3.026 -3.209 12.688 1.00 0.17 C ATOM 193 O SER A 14 -1.874 -3.540 12.975 1.00 0.19 O ATOM 194 CB SER A 14 -2.351 -2.554 10.361 1.00 0.16 C ATOM 195 OG SER A 14 -2.042 -1.214 10.714 1.00 0.20 O ATOM 0 H SER A 14 -4.478 -1.303 10.830 1.00 0.13 H new ATOM 0 HA SER A 14 -3.743 -4.105 10.878 1.00 0.14 H new ATOM 0 HB2 SER A 14 -1.464 -3.177 10.475 1.00 0.16 H new ATOM 0 HB3 SER A 14 -2.640 -2.599 9.311 1.00 0.16 H new ATOM 0 HG SER A 14 -1.101 -1.030 10.509 1.00 0.20 H new ATOM 201 N ALA A 15 -3.937 -2.925 13.599 1.00 0.21 N ATOM 202 CA ALA A 15 -3.655 -3.009 15.016 1.00 0.26 C ATOM 203 C ALA A 15 -3.886 -4.430 15.515 1.00 0.28 C ATOM 204 O ALA A 15 -5.009 -4.935 15.468 1.00 0.35 O ATOM 205 CB ALA A 15 -4.526 -2.018 15.768 1.00 0.32 C ATOM 0 H ALA A 15 -4.888 -2.631 13.378 1.00 0.21 H new ATOM 0 HA ALA A 15 -2.610 -2.757 15.194 1.00 0.26 H new ATOM 0 HB1 ALA A 15 -4.313 -2.082 16.835 1.00 0.32 H new ATOM 0 HB2 ALA A 15 -4.315 -1.008 15.416 1.00 0.32 H new ATOM 0 HB3 ALA A 15 -5.576 -2.251 15.593 1.00 0.32 H new ATOM 211 N GLY A 16 -2.815 -5.086 15.944 1.00 0.27 N ATOM 212 CA GLY A 16 -2.924 -6.437 16.467 1.00 0.31 C ATOM 213 C GLY A 16 -2.917 -7.488 15.374 1.00 0.26 C ATOM 214 O GLY A 16 -2.962 -8.686 15.651 1.00 0.31 O ATOM 0 H GLY A 16 -1.869 -4.706 15.939 1.00 0.27 H new ATOM 0 HA2 GLY A 16 -2.097 -6.625 17.152 1.00 0.31 H new ATOM 0 HA3 GLY A 16 -3.844 -6.526 17.045 1.00 0.31 H new ATOM 218 N VAL A 17 -2.865 -7.036 14.131 1.00 0.19 N ATOM 219 CA VAL A 17 -2.858 -7.921 12.988 1.00 0.15 C ATOM 220 C VAL A 17 -1.503 -8.555 12.793 1.00 0.15 C ATOM 221 O VAL A 17 -0.466 -7.965 13.101 1.00 0.18 O ATOM 222 CB VAL A 17 -3.261 -7.162 11.708 1.00 0.12 C ATOM 223 CG1 VAL A 17 -2.226 -6.124 11.344 1.00 0.12 C ATOM 224 CG2 VAL A 17 -3.459 -8.118 10.561 1.00 0.11 C ATOM 0 H VAL A 17 -2.827 -6.045 13.891 1.00 0.19 H new ATOM 0 HA VAL A 17 -3.586 -8.709 13.182 1.00 0.15 H new ATOM 0 HB VAL A 17 -4.204 -6.653 11.907 1.00 0.12 H new ATOM 0 HG11 VAL A 17 -2.536 -5.604 10.438 1.00 0.12 H new ATOM 0 HG12 VAL A 17 -2.128 -5.406 12.159 1.00 0.12 H new ATOM 0 HG13 VAL A 17 -1.266 -6.612 11.173 1.00 0.12 H new ATOM 0 HG21 VAL A 17 -3.743 -7.561 9.668 1.00 0.11 H new ATOM 0 HG22 VAL A 17 -2.531 -8.657 10.372 1.00 0.11 H new ATOM 0 HG23 VAL A 17 -4.247 -8.828 10.811 1.00 0.11 H new ATOM 234 N ALA A 18 -1.522 -9.776 12.305 1.00 0.14 N ATOM 235 CA ALA A 18 -0.303 -10.454 11.968 1.00 0.14 C ATOM 236 C ALA A 18 0.102 -10.100 10.553 1.00 0.13 C ATOM 237 O ALA A 18 0.007 -10.903 9.627 1.00 0.13 O ATOM 238 CB ALA A 18 -0.483 -11.946 12.137 1.00 0.16 C ATOM 0 H ALA A 18 -2.371 -10.314 12.135 1.00 0.14 H new ATOM 0 HA ALA A 18 0.495 -10.135 12.638 1.00 0.14 H new ATOM 0 HB1 ALA A 18 0.445 -12.456 11.880 1.00 0.16 H new ATOM 0 HB2 ALA A 18 -0.743 -12.166 13.172 1.00 0.16 H new ATOM 0 HB3 ALA A 18 -1.281 -12.293 11.481 1.00 0.16 H new ATOM 244 N VAL A 19 0.593 -8.891 10.420 1.00 0.12 N ATOM 245 CA VAL A 19 0.955 -8.340 9.129 1.00 0.11 C ATOM 246 C VAL A 19 2.402 -8.619 8.769 1.00 0.11 C ATOM 247 O VAL A 19 3.306 -8.491 9.599 1.00 0.12 O ATOM 248 CB VAL A 19 0.656 -6.823 9.067 1.00 0.11 C ATOM 249 CG1 VAL A 19 0.975 -6.162 10.384 1.00 0.12 C ATOM 250 CG2 VAL A 19 1.431 -6.155 7.953 1.00 0.11 C ATOM 0 H VAL A 19 0.754 -8.258 11.203 1.00 0.12 H new ATOM 0 HA VAL A 19 0.336 -8.844 8.387 1.00 0.11 H new ATOM 0 HB VAL A 19 -0.408 -6.707 8.862 1.00 0.11 H new ATOM 0 HG11 VAL A 19 0.757 -5.096 10.318 1.00 0.12 H new ATOM 0 HG12 VAL A 19 0.368 -6.608 11.172 1.00 0.12 H new ATOM 0 HG13 VAL A 19 2.031 -6.303 10.616 1.00 0.12 H new ATOM 0 HG21 VAL A 19 1.199 -5.090 7.936 1.00 0.11 H new ATOM 0 HG22 VAL A 19 2.499 -6.291 8.121 1.00 0.11 H new ATOM 0 HG23 VAL A 19 1.154 -6.602 6.998 1.00 0.11 H new ATOM 260 N GLN A 20 2.606 -9.011 7.517 1.00 0.09 N ATOM 261 CA GLN A 20 3.927 -9.310 7.029 1.00 0.10 C ATOM 262 C GLN A 20 4.626 -8.037 6.590 1.00 0.10 C ATOM 263 O GLN A 20 4.420 -7.550 5.484 1.00 0.11 O ATOM 264 CB GLN A 20 3.831 -10.276 5.856 1.00 0.11 C ATOM 265 CG GLN A 20 2.971 -11.494 6.136 1.00 0.13 C ATOM 266 CD GLN A 20 2.992 -12.490 5.004 1.00 0.24 C ATOM 267 OE1 GLN A 20 3.964 -12.588 4.258 1.00 0.66 O ATOM 268 NE2 GLN A 20 1.918 -13.247 4.876 1.00 0.48 N ATOM 0 H GLN A 20 1.864 -9.126 6.827 1.00 0.09 H new ATOM 0 HA GLN A 20 4.505 -9.769 7.831 1.00 0.10 H new ATOM 0 HB2 GLN A 20 3.426 -9.747 4.994 1.00 0.11 H new ATOM 0 HB3 GLN A 20 4.834 -10.605 5.585 1.00 0.11 H new ATOM 0 HG2 GLN A 20 3.319 -11.979 7.048 1.00 0.13 H new ATOM 0 HG3 GLN A 20 1.944 -11.176 6.316 1.00 0.13 H new ATOM 0 HE21 GLN A 20 1.134 -13.132 5.518 1.00 0.48 H new ATOM 0 HE22 GLN A 20 1.873 -13.947 4.135 1.00 0.48 H new ATOM 277 N ARG A 21 5.502 -7.540 7.434 1.00 0.10 N ATOM 278 CA ARG A 21 6.221 -6.318 7.144 1.00 0.12 C ATOM 279 C ARG A 21 7.553 -6.618 6.479 1.00 0.14 C ATOM 280 O ARG A 21 8.019 -5.860 5.632 1.00 0.16 O ATOM 281 CB ARG A 21 6.445 -5.547 8.433 1.00 0.13 C ATOM 282 CG ARG A 21 5.216 -5.504 9.319 1.00 0.16 C ATOM 283 CD ARG A 21 4.805 -4.073 9.613 1.00 0.33 C ATOM 284 NE ARG A 21 3.722 -3.987 10.592 1.00 0.40 N ATOM 285 CZ ARG A 21 2.769 -3.053 10.579 1.00 0.58 C ATOM 286 NH1 ARG A 21 2.683 -2.184 9.577 1.00 0.84 N1+ ATOM 287 NH2 ARG A 21 1.877 -3.005 11.561 1.00 0.62 N ATOM 0 H ARG A 21 5.735 -7.965 8.331 1.00 0.10 H new ATOM 0 HA ARG A 21 5.627 -5.717 6.456 1.00 0.12 H new ATOM 0 HB2 ARG A 21 7.268 -6.003 8.984 1.00 0.13 H new ATOM 0 HB3 ARG A 21 6.748 -4.528 8.192 1.00 0.13 H new ATOM 0 HG2 ARG A 21 4.394 -6.029 8.832 1.00 0.16 H new ATOM 0 HG3 ARG A 21 5.419 -6.027 10.254 1.00 0.16 H new ATOM 0 HD2 ARG A 21 5.668 -3.520 9.983 1.00 0.33 H new ATOM 0 HD3 ARG A 21 4.491 -3.592 8.687 1.00 0.33 H new ATOM 0 HE ARG A 21 3.693 -4.687 11.333 1.00 0.40 H new ATOM 0 HH11 ARG A 21 3.350 -2.226 8.806 1.00 0.84 H new ATOM 0 HH12 ARG A 21 1.950 -1.475 9.579 1.00 0.84 H new ATOM 0 HH21 ARG A 21 1.921 -3.681 12.323 1.00 0.62 H new ATOM 0 HH22 ARG A 21 1.148 -2.292 11.553 1.00 0.62 H new ATOM 301 N SER A 22 8.156 -7.736 6.860 1.00 0.18 N ATOM 302 CA SER A 22 9.436 -8.140 6.301 1.00 0.21 C ATOM 303 C SER A 22 9.282 -8.519 4.832 1.00 0.19 C ATOM 304 O SER A 22 10.239 -8.490 4.058 1.00 0.28 O ATOM 305 CB SER A 22 9.994 -9.322 7.081 1.00 0.28 C ATOM 306 OG SER A 22 9.976 -9.069 8.478 1.00 0.89 O ATOM 0 H SER A 22 7.777 -8.379 7.555 1.00 0.18 H new ATOM 0 HA SER A 22 10.127 -7.300 6.376 1.00 0.21 H new ATOM 0 HB2 SER A 22 9.408 -10.215 6.863 1.00 0.28 H new ATOM 0 HB3 SER A 22 11.015 -9.525 6.758 1.00 0.28 H new ATOM 0 HG SER A 22 10.338 -9.844 8.956 1.00 0.89 H new ATOM 312 N ALA A 23 8.056 -8.863 4.461 1.00 0.14 N ATOM 313 CA ALA A 23 7.738 -9.268 3.102 1.00 0.14 C ATOM 314 C ALA A 23 7.624 -8.062 2.175 1.00 0.13 C ATOM 315 O ALA A 23 7.445 -8.213 0.967 1.00 0.17 O ATOM 316 CB ALA A 23 6.444 -10.070 3.098 1.00 0.17 C ATOM 0 H ALA A 23 7.256 -8.869 5.094 1.00 0.14 H new ATOM 0 HA ALA A 23 8.550 -9.892 2.728 1.00 0.14 H new ATOM 0 HB1 ALA A 23 6.207 -10.373 2.078 1.00 0.17 H new ATOM 0 HB2 ALA A 23 6.563 -10.956 3.721 1.00 0.17 H new ATOM 0 HB3 ALA A 23 5.634 -9.456 3.492 1.00 0.17 H new ATOM 322 N SER A 24 7.746 -6.871 2.747 1.00 0.14 N ATOM 323 CA SER A 24 7.620 -5.631 1.996 1.00 0.15 C ATOM 324 C SER A 24 8.748 -5.473 0.981 1.00 0.15 C ATOM 325 O SER A 24 9.868 -5.935 1.195 1.00 0.26 O ATOM 326 CB SER A 24 7.609 -4.446 2.964 1.00 0.17 C ATOM 327 OG SER A 24 7.591 -3.207 2.276 1.00 0.21 O ATOM 0 H SER A 24 7.934 -6.739 3.741 1.00 0.14 H new ATOM 0 HA SER A 24 6.682 -5.661 1.442 1.00 0.15 H new ATOM 0 HB2 SER A 24 6.736 -4.514 3.613 1.00 0.17 H new ATOM 0 HB3 SER A 24 8.488 -4.493 3.606 1.00 0.17 H new ATOM 0 HG SER A 24 8.476 -2.789 2.332 1.00 0.21 H new ATOM 333 N ARG A 25 8.429 -4.826 -0.132 1.00 0.12 N ATOM 334 CA ARG A 25 9.390 -4.571 -1.184 1.00 0.12 C ATOM 335 C ARG A 25 10.138 -3.267 -0.961 1.00 0.13 C ATOM 336 O ARG A 25 11.177 -3.022 -1.579 1.00 0.18 O ATOM 337 CB ARG A 25 8.678 -4.536 -2.525 1.00 0.17 C ATOM 338 CG ARG A 25 8.463 -5.912 -3.126 1.00 0.27 C ATOM 339 CD ARG A 25 9.781 -6.643 -3.282 1.00 0.41 C ATOM 340 NE ARG A 25 10.133 -7.400 -2.077 1.00 1.10 N ATOM 341 CZ ARG A 25 11.343 -7.409 -1.512 1.00 1.31 C ATOM 342 NH1 ARG A 25 12.350 -6.732 -2.051 1.00 1.30 N1+ ATOM 343 NH2 ARG A 25 11.548 -8.110 -0.405 1.00 2.10 N ATOM 0 H ARG A 25 7.495 -4.465 -0.326 1.00 0.12 H new ATOM 0 HA ARG A 25 10.123 -5.378 -1.173 1.00 0.12 H new ATOM 0 HB2 ARG A 25 7.712 -4.045 -2.403 1.00 0.17 H new ATOM 0 HB3 ARG A 25 9.258 -3.930 -3.221 1.00 0.17 H new ATOM 0 HG2 ARG A 25 7.794 -6.491 -2.490 1.00 0.27 H new ATOM 0 HG3 ARG A 25 7.977 -5.818 -4.097 1.00 0.27 H new ATOM 0 HD2 ARG A 25 9.721 -7.322 -4.133 1.00 0.41 H new ATOM 0 HD3 ARG A 25 10.570 -5.925 -3.503 1.00 0.41 H new ATOM 0 HE ARG A 25 9.402 -7.960 -1.639 1.00 1.10 H new ATOM 0 HH11 ARG A 25 12.204 -6.197 -2.907 1.00 1.30 H new ATOM 0 HH12 ARG A 25 13.269 -6.747 -1.609 1.00 1.30 H new ATOM 0 HH21 ARG A 25 10.783 -8.640 0.012 1.00 2.10 H new ATOM 0 HH22 ARG A 25 12.471 -8.119 0.029 1.00 2.10 H new ATOM 357 N VAL A 26 9.605 -2.434 -0.086 1.00 0.12 N ATOM 358 CA VAL A 26 10.181 -1.126 0.171 1.00 0.12 C ATOM 359 C VAL A 26 10.363 -0.936 1.678 1.00 0.13 C ATOM 360 O VAL A 26 9.668 -1.572 2.471 1.00 0.13 O ATOM 361 CB VAL A 26 9.286 -0.013 -0.424 1.00 0.12 C ATOM 362 CG1 VAL A 26 9.940 1.346 -0.276 1.00 0.11 C ATOM 363 CG2 VAL A 26 8.980 -0.297 -1.890 1.00 0.12 C ATOM 0 H VAL A 26 8.770 -2.641 0.461 1.00 0.12 H new ATOM 0 HA VAL A 26 11.156 -1.061 -0.311 1.00 0.12 H new ATOM 0 HB VAL A 26 8.348 -0.003 0.132 1.00 0.12 H new ATOM 0 HG11 VAL A 26 9.291 2.111 -0.702 1.00 0.11 H new ATOM 0 HG12 VAL A 26 10.105 1.557 0.781 1.00 0.11 H new ATOM 0 HG13 VAL A 26 10.896 1.349 -0.800 1.00 0.11 H new ATOM 0 HG21 VAL A 26 8.350 0.497 -2.290 1.00 0.12 H new ATOM 0 HG22 VAL A 26 9.912 -0.340 -2.454 1.00 0.12 H new ATOM 0 HG23 VAL A 26 8.460 -1.251 -1.975 1.00 0.12 H new ATOM 373 N ALA A 27 11.306 -0.084 2.068 1.00 0.13 N ATOM 374 CA ALA A 27 11.679 0.047 3.472 1.00 0.13 C ATOM 375 C ALA A 27 10.643 0.796 4.294 1.00 0.12 C ATOM 376 O ALA A 27 10.174 1.858 3.924 1.00 0.11 O ATOM 377 CB ALA A 27 13.025 0.719 3.624 1.00 0.14 C ATOM 0 H ALA A 27 11.824 0.524 1.434 1.00 0.13 H new ATOM 0 HA ALA A 27 11.736 -0.971 3.858 1.00 0.13 H new ATOM 0 HB1 ALA A 27 13.273 0.801 4.682 1.00 0.14 H new ATOM 0 HB2 ALA A 27 13.787 0.126 3.118 1.00 0.14 H new ATOM 0 HB3 ALA A 27 12.987 1.715 3.182 1.00 0.14 H new ATOM 383 N TYR A 28 10.362 0.223 5.433 1.00 0.13 N ATOM 384 CA TYR A 28 9.424 0.706 6.423 1.00 0.13 C ATOM 385 C TYR A 28 9.890 1.959 7.152 1.00 0.13 C ATOM 386 O TYR A 28 9.808 2.012 8.378 1.00 0.16 O ATOM 387 CB TYR A 28 9.088 -0.399 7.404 1.00 0.15 C ATOM 388 CG TYR A 28 7.677 -0.905 7.248 1.00 0.12 C ATOM 389 CD1 TYR A 28 6.611 -0.269 7.866 1.00 0.13 C ATOM 390 CD2 TYR A 28 7.418 -2.035 6.483 1.00 0.14 C ATOM 391 CE1 TYR A 28 5.324 -0.747 7.725 1.00 0.14 C ATOM 392 CE2 TYR A 28 6.136 -2.517 6.338 1.00 0.14 C ATOM 393 CZ TYR A 28 5.069 -1.805 6.957 1.00 0.14 C ATOM 394 OH TYR A 28 3.811 -2.343 6.810 1.00 0.16 O ATOM 0 H TYR A 28 10.808 -0.649 5.717 1.00 0.13 H new ATOM 0 HA TYR A 28 8.525 1.001 5.881 1.00 0.13 H new ATOM 0 HB2 TYR A 28 9.784 -1.226 7.265 1.00 0.15 H new ATOM 0 HB3 TYR A 28 9.228 -0.032 8.421 1.00 0.15 H new ATOM 0 HD1 TYR A 28 6.790 0.611 8.465 1.00 0.13 H new ATOM 0 HD2 TYR A 28 8.235 -2.544 5.994 1.00 0.14 H new ATOM 0 HE1 TYR A 28 4.513 -0.257 8.244 1.00 0.14 H new ATOM 0 HE2 TYR A 28 5.944 -3.414 5.768 1.00 0.14 H new ATOM 0 HH TYR A 28 3.820 -3.001 6.084 1.00 0.16 H new ATOM 404 N ASN A 29 10.409 2.947 6.429 1.00 0.13 N ATOM 405 CA ASN A 29 11.241 3.982 7.045 1.00 0.15 C ATOM 406 C ASN A 29 10.399 4.870 7.960 1.00 0.15 C ATOM 407 O ASN A 29 9.768 5.829 7.543 1.00 0.14 O ATOM 408 CB ASN A 29 11.936 4.867 5.968 1.00 0.15 C ATOM 409 CG ASN A 29 11.026 5.462 4.897 1.00 0.13 C ATOM 410 OD1 ASN A 29 11.498 5.927 3.864 1.00 0.13 O ATOM 411 ND2 ASN A 29 9.729 5.464 5.123 1.00 0.12 N ATOM 0 H ASN A 29 10.271 3.055 5.424 1.00 0.13 H new ATOM 0 HA ASN A 29 12.009 3.477 7.631 1.00 0.15 H new ATOM 0 HB2 ASN A 29 12.449 5.684 6.475 1.00 0.15 H new ATOM 0 HB3 ASN A 29 12.701 4.268 5.474 1.00 0.15 H new ATOM 0 HD21 ASN A 29 9.091 5.858 4.431 1.00 0.12 H new ATOM 0 HD22 ASN A 29 9.362 5.071 5.990 1.00 0.12 H new ATOM 418 N GLN A 30 10.411 4.533 9.240 1.00 0.18 N ATOM 419 CA GLN A 30 9.541 5.179 10.208 1.00 0.19 C ATOM 420 C GLN A 30 9.778 6.686 10.246 1.00 0.21 C ATOM 421 O GLN A 30 8.930 7.447 10.686 1.00 0.24 O ATOM 422 CB GLN A 30 9.728 4.566 11.593 1.00 0.23 C ATOM 423 CG GLN A 30 8.617 4.929 12.550 1.00 0.26 C ATOM 424 CD GLN A 30 7.270 4.383 12.139 1.00 0.26 C ATOM 425 OE1 GLN A 30 7.156 3.302 11.561 1.00 0.36 O ATOM 426 NE2 GLN A 30 6.246 5.158 12.405 1.00 0.29 N ATOM 0 H GLN A 30 11.017 3.813 9.633 1.00 0.18 H new ATOM 0 HA GLN A 30 8.510 5.013 9.895 1.00 0.19 H new ATOM 0 HB2 GLN A 30 9.782 3.481 11.501 1.00 0.23 H new ATOM 0 HB3 GLN A 30 10.680 4.898 12.007 1.00 0.23 H new ATOM 0 HG2 GLN A 30 8.865 4.554 13.543 1.00 0.26 H new ATOM 0 HG3 GLN A 30 8.553 6.014 12.626 1.00 0.26 H new ATOM 0 HE21 GLN A 30 6.390 6.046 12.886 1.00 0.29 H new ATOM 0 HE22 GLN A 30 5.306 4.873 12.131 1.00 0.29 H new ATOM 435 N SER A 31 10.917 7.111 9.733 1.00 0.20 N ATOM 436 CA SER A 31 11.242 8.524 9.662 1.00 0.21 C ATOM 437 C SER A 31 10.448 9.206 8.550 1.00 0.21 C ATOM 438 O SER A 31 10.014 10.347 8.704 1.00 0.30 O ATOM 439 CB SER A 31 12.741 8.698 9.429 1.00 0.23 C ATOM 440 OG SER A 31 13.485 7.966 10.389 1.00 1.11 O ATOM 0 H SER A 31 11.637 6.494 9.357 1.00 0.20 H new ATOM 0 HA SER A 31 10.972 8.993 10.608 1.00 0.21 H new ATOM 0 HB2 SER A 31 13.000 8.360 8.426 1.00 0.23 H new ATOM 0 HB3 SER A 31 13.003 9.754 9.487 1.00 0.23 H new ATOM 0 HG SER A 31 14.443 8.088 10.223 1.00 1.11 H new ATOM 446 N ALA A 32 10.239 8.503 7.438 1.00 0.15 N ATOM 447 CA ALA A 32 9.414 9.035 6.363 1.00 0.14 C ATOM 448 C ALA A 32 7.969 8.746 6.688 1.00 0.14 C ATOM 449 O ALA A 32 7.070 9.495 6.319 1.00 0.15 O ATOM 450 CB ALA A 32 9.786 8.438 5.008 1.00 0.12 C ATOM 0 H ALA A 32 10.625 7.576 7.262 1.00 0.15 H new ATOM 0 HA ALA A 32 9.581 10.110 6.288 1.00 0.14 H new ATOM 0 HB1 ALA A 32 9.146 8.863 4.235 1.00 0.12 H new ATOM 0 HB2 ALA A 32 10.828 8.667 4.783 1.00 0.12 H new ATOM 0 HB3 ALA A 32 9.651 7.357 5.037 1.00 0.12 H new ATOM 456 N ILE A 33 7.770 7.662 7.421 1.00 0.14 N ATOM 457 CA ILE A 33 6.446 7.250 7.851 1.00 0.16 C ATOM 458 C ILE A 33 5.875 8.259 8.830 1.00 0.19 C ATOM 459 O ILE A 33 4.707 8.619 8.770 1.00 0.22 O ATOM 460 CB ILE A 33 6.484 5.881 8.534 1.00 0.16 C ATOM 461 CG1 ILE A 33 6.884 4.789 7.545 1.00 0.14 C ATOM 462 CG2 ILE A 33 5.152 5.572 9.174 1.00 0.20 C ATOM 463 CD1 ILE A 33 7.044 3.424 8.184 1.00 0.15 C ATOM 0 H ILE A 33 8.520 7.046 7.733 1.00 0.14 H new ATOM 0 HA ILE A 33 5.819 7.189 6.961 1.00 0.16 H new ATOM 0 HB ILE A 33 7.240 5.911 9.319 1.00 0.16 H new ATOM 0 HG12 ILE A 33 6.131 4.728 6.759 1.00 0.14 H new ATOM 0 HG13 ILE A 33 7.822 5.069 7.066 1.00 0.14 H new ATOM 0 HG21 ILE A 33 5.197 4.595 9.655 1.00 0.20 H new ATOM 0 HG22 ILE A 33 4.921 6.333 9.920 1.00 0.20 H new ATOM 0 HG23 ILE A 33 4.374 5.565 8.410 1.00 0.20 H new ATOM 0 HD11 ILE A 33 7.329 2.697 7.423 1.00 0.15 H new ATOM 0 HD12 ILE A 33 7.818 3.469 8.950 1.00 0.15 H new ATOM 0 HD13 ILE A 33 6.100 3.122 8.639 1.00 0.15 H new ATOM 475 N ASP A 34 6.722 8.715 9.730 1.00 0.20 N ATOM 476 CA ASP A 34 6.331 9.695 10.717 1.00 0.24 C ATOM 477 C ASP A 34 6.351 11.069 10.098 1.00 0.25 C ATOM 478 O ASP A 34 5.928 12.059 10.692 1.00 0.29 O ATOM 479 CB ASP A 34 7.258 9.635 11.912 1.00 0.26 C ATOM 480 CG ASP A 34 6.766 8.677 12.980 1.00 0.78 C ATOM 481 OD1 ASP A 34 7.501 7.722 13.312 1.00 1.54 O ATOM 482 OD2 ASP A 34 5.645 8.866 13.487 1.00 1.41 O1- ATOM 0 H ASP A 34 7.695 8.417 9.796 1.00 0.20 H new ATOM 0 HA ASP A 34 5.320 9.476 11.060 1.00 0.24 H new ATOM 0 HB2 ASP A 34 8.251 9.328 11.583 1.00 0.26 H new ATOM 0 HB3 ASP A 34 7.358 10.632 12.341 1.00 0.26 H new ATOM 487 N ASP A 35 6.858 11.099 8.885 1.00 0.22 N ATOM 488 CA ASP A 35 6.848 12.279 8.059 1.00 0.24 C ATOM 489 C ASP A 35 5.612 12.250 7.167 1.00 0.24 C ATOM 490 O ASP A 35 5.571 12.897 6.127 1.00 0.25 O ATOM 491 CB ASP A 35 8.124 12.385 7.232 1.00 0.23 C ATOM 492 CG ASP A 35 8.413 13.810 6.788 1.00 0.29 C ATOM 493 OD1 ASP A 35 8.023 14.194 5.669 1.00 0.49 O ATOM 494 OD2 ASP A 35 9.037 14.560 7.567 1.00 0.48 O1- ATOM 0 H ASP A 35 7.294 10.291 8.441 1.00 0.22 H new ATOM 0 HA ASP A 35 6.810 13.163 8.696 1.00 0.24 H new ATOM 0 HB2 ASP A 35 8.965 12.013 7.818 1.00 0.23 H new ATOM 0 HB3 ASP A 35 8.039 11.745 6.354 1.00 0.23 H new ATOM 499 N SER A 36 4.649 11.399 7.545 1.00 0.25 N ATOM 500 CA SER A 36 3.374 11.228 6.828 1.00 0.27 C ATOM 501 C SER A 36 2.679 12.550 6.455 1.00 0.30 C ATOM 502 O SER A 36 1.682 12.547 5.730 1.00 0.37 O ATOM 503 CB SER A 36 2.426 10.344 7.646 1.00 0.35 C ATOM 504 OG SER A 36 2.610 8.973 7.335 1.00 1.47 O ATOM 0 H SER A 36 4.733 10.801 8.367 1.00 0.25 H new ATOM 0 HA SER A 36 3.622 10.745 5.883 1.00 0.27 H new ATOM 0 HB2 SER A 36 2.601 10.505 8.710 1.00 0.35 H new ATOM 0 HB3 SER A 36 1.393 10.630 7.446 1.00 0.35 H new ATOM 0 HG SER A 36 3.371 8.622 7.843 1.00 1.47 H new ATOM 510 N ASN A 37 3.200 13.669 6.935 1.00 0.29 N ATOM 511 CA ASN A 37 2.725 14.978 6.519 1.00 0.31 C ATOM 512 C ASN A 37 3.221 15.332 5.114 1.00 0.30 C ATOM 513 O ASN A 37 2.817 16.343 4.542 1.00 0.34 O ATOM 514 CB ASN A 37 3.143 16.061 7.528 1.00 0.34 C ATOM 515 CG ASN A 37 4.622 16.026 7.916 1.00 0.49 C ATOM 516 OD1 ASN A 37 5.500 15.630 7.003 1.00 0.97 O flip ATOM 517 ND2 ASN A 37 4.974 16.363 9.046 1.00 0.30 N flip ATOM 0 H ASN A 37 3.957 13.695 7.618 1.00 0.29 H new ATOM 0 HA ASN A 37 1.636 14.937 6.490 1.00 0.31 H new ATOM 0 HB2 ASN A 37 2.913 17.040 7.108 1.00 0.34 H new ATOM 0 HB3 ASN A 37 2.541 15.952 8.430 1.00 0.34 H new ATOM 0 HD21 ASN A 37 4.278 16.663 9.729 1.00 0.30 H new ATOM 0 HD22 ASN A 37 5.962 16.342 9.300 1.00 0.30 H new ATOM 524 N ASN A 38 4.110 14.502 4.573 1.00 0.26 N ATOM 525 CA ASN A 38 4.622 14.671 3.236 1.00 0.28 C ATOM 526 C ASN A 38 3.521 14.590 2.203 1.00 0.36 C ATOM 527 O ASN A 38 2.523 13.892 2.387 1.00 0.82 O ATOM 528 CB ASN A 38 5.618 13.567 2.944 1.00 0.21 C ATOM 529 CG ASN A 38 6.851 14.099 2.284 1.00 0.23 C ATOM 530 OD1 ASN A 38 6.921 14.228 1.064 1.00 0.25 O ATOM 531 ND2 ASN A 38 7.833 14.399 3.092 1.00 0.25 N ATOM 0 H ASN A 38 4.491 13.692 5.062 1.00 0.26 H new ATOM 0 HA ASN A 38 5.088 15.655 3.180 1.00 0.28 H new ATOM 0 HB2 ASN A 38 5.889 13.066 3.873 1.00 0.21 H new ATOM 0 HB3 ASN A 38 5.155 12.818 2.301 1.00 0.21 H new ATOM 0 HD21 ASN A 38 8.710 14.759 2.717 1.00 0.25 H new ATOM 0 HD22 ASN A 38 7.722 14.273 4.098 1.00 0.25 H new ATOM 538 N SER A 39 3.724 15.288 1.103 1.00 0.29 N ATOM 539 CA SER A 39 2.891 15.113 -0.063 1.00 0.31 C ATOM 540 C SER A 39 3.213 13.781 -0.715 1.00 0.21 C ATOM 541 O SER A 39 2.494 13.313 -1.596 1.00 0.21 O ATOM 542 CB SER A 39 3.114 16.227 -1.046 1.00 0.43 C ATOM 543 OG SER A 39 2.798 17.491 -0.485 1.00 1.39 O ATOM 0 H SER A 39 4.462 15.983 0.995 1.00 0.29 H new ATOM 0 HA SER A 39 1.846 15.130 0.245 1.00 0.31 H new ATOM 0 HB2 SER A 39 4.154 16.223 -1.371 1.00 0.43 H new ATOM 0 HB3 SER A 39 2.502 16.059 -1.932 1.00 0.43 H new ATOM 0 HG SER A 39 2.956 18.193 -1.150 1.00 1.39 H new ATOM 549 N ALA A 40 4.302 13.170 -0.253 1.00 0.15 N ATOM 550 CA ALA A 40 4.724 11.873 -0.734 1.00 0.12 C ATOM 551 C ALA A 40 3.720 10.810 -0.348 1.00 0.11 C ATOM 552 O ALA A 40 3.733 9.721 -0.881 1.00 0.14 O ATOM 553 CB ALA A 40 6.096 11.528 -0.184 1.00 0.10 C ATOM 0 H ALA A 40 4.910 13.566 0.464 1.00 0.15 H new ATOM 0 HA ALA A 40 4.783 11.911 -1.822 1.00 0.12 H new ATOM 0 HB1 ALA A 40 6.401 10.549 -0.554 1.00 0.10 H new ATOM 0 HB2 ALA A 40 6.817 12.279 -0.507 1.00 0.10 H new ATOM 0 HB3 ALA A 40 6.057 11.508 0.905 1.00 0.10 H new ATOM 559 N TRP A 41 2.847 11.135 0.584 1.00 0.10 N ATOM 560 CA TRP A 41 1.892 10.170 1.091 1.00 0.10 C ATOM 561 C TRP A 41 0.499 10.387 0.512 1.00 0.12 C ATOM 562 O TRP A 41 -0.401 9.565 0.704 1.00 0.15 O ATOM 563 CB TRP A 41 1.843 10.260 2.600 1.00 0.10 C ATOM 564 CG TRP A 41 3.136 9.900 3.261 1.00 0.10 C ATOM 565 CD1 TRP A 41 3.978 10.753 3.905 1.00 0.12 C ATOM 566 CD2 TRP A 41 3.754 8.606 3.327 1.00 0.09 C ATOM 567 NE1 TRP A 41 5.040 10.066 4.422 1.00 0.12 N ATOM 568 CE2 TRP A 41 4.934 8.752 4.071 1.00 0.10 C ATOM 569 CE3 TRP A 41 3.423 7.337 2.851 1.00 0.11 C ATOM 570 CZ2 TRP A 41 5.779 7.686 4.350 1.00 0.10 C ATOM 571 CZ3 TRP A 41 4.264 6.280 3.125 1.00 0.13 C ATOM 572 CH2 TRP A 41 5.431 6.462 3.876 1.00 0.12 C ATOM 0 H TRP A 41 2.779 12.061 1.006 1.00 0.10 H new ATOM 0 HA TRP A 41 2.221 9.177 0.784 1.00 0.10 H new ATOM 0 HB2 TRP A 41 1.568 11.275 2.887 1.00 0.10 H new ATOM 0 HB3 TRP A 41 1.059 9.600 2.970 1.00 0.10 H new ATOM 0 HD1 TRP A 41 3.829 11.819 3.995 1.00 0.12 H new ATOM 0 HE1 TRP A 41 5.791 10.471 4.981 1.00 0.12 H new ATOM 0 HE3 TRP A 41 2.521 7.185 2.276 1.00 0.11 H new ATOM 0 HZ2 TRP A 41 6.683 7.826 4.925 1.00 0.10 H new ATOM 0 HZ3 TRP A 41 4.019 5.296 2.754 1.00 0.13 H new ATOM 0 HH2 TRP A 41 6.066 5.613 4.082 1.00 0.12 H new ATOM 583 N ASP A 42 0.326 11.494 -0.182 1.00 0.11 N ATOM 584 CA ASP A 42 -0.938 11.796 -0.836 1.00 0.14 C ATOM 585 C ASP A 42 -0.935 11.181 -2.222 1.00 0.15 C ATOM 586 O ASP A 42 -0.247 11.657 -3.127 1.00 0.21 O ATOM 587 CB ASP A 42 -1.159 13.304 -0.920 1.00 0.21 C ATOM 588 CG ASP A 42 -2.444 13.665 -1.644 1.00 0.33 C ATOM 589 OD1 ASP A 42 -3.537 13.449 -1.078 1.00 0.50 O ATOM 590 OD2 ASP A 42 -2.368 14.186 -2.777 1.00 0.41 O1- ATOM 0 H ASP A 42 1.047 12.204 -0.310 1.00 0.11 H new ATOM 0 HA ASP A 42 -1.755 11.374 -0.251 1.00 0.14 H new ATOM 0 HB2 ASP A 42 -1.184 13.721 0.087 1.00 0.21 H new ATOM 0 HB3 ASP A 42 -0.315 13.763 -1.434 1.00 0.21 H new ATOM 595 N PHE A 43 -1.697 10.100 -2.356 1.00 0.11 N ATOM 596 CA PHE A 43 -1.730 9.317 -3.586 1.00 0.10 C ATOM 597 C PHE A 43 -2.156 10.170 -4.789 1.00 0.12 C ATOM 598 O PHE A 43 -1.359 10.441 -5.687 1.00 0.14 O ATOM 599 CB PHE A 43 -2.768 8.195 -3.487 1.00 0.09 C ATOM 600 CG PHE A 43 -2.534 7.121 -2.480 1.00 0.08 C ATOM 601 CD1 PHE A 43 -2.297 7.475 -1.168 1.00 0.10 C ATOM 602 CD2 PHE A 43 -2.555 5.785 -2.818 1.00 0.07 C ATOM 603 CE1 PHE A 43 -2.090 6.523 -0.210 1.00 0.11 C ATOM 604 CE2 PHE A 43 -2.340 4.820 -1.859 1.00 0.09 C ATOM 605 CZ PHE A 43 -2.092 5.075 -0.681 1.00 0.06 C ATOM 0 H PHE A 43 -2.306 9.744 -1.619 1.00 0.11 H new ATOM 0 HA PHE A 43 -0.721 8.927 -3.720 1.00 0.10 H new ATOM 0 HB2 PHE A 43 -3.735 8.651 -3.273 1.00 0.09 H new ATOM 0 HB3 PHE A 43 -2.847 7.724 -4.467 1.00 0.09 H new ATOM 0 HD1 PHE A 43 -2.275 8.519 -0.894 1.00 0.10 H new ATOM 0 HD2 PHE A 43 -2.741 5.493 -3.841 1.00 0.07 H new ATOM 0 HE1 PHE A 43 -1.933 6.784 0.826 1.00 0.11 H new ATOM 0 HE2 PHE A 43 -2.392 3.783 -2.157 1.00 0.09 H new ATOM 0 HZ PHE A 43 -1.877 4.277 0.014 1.00 0.06 H new ATOM 615 N ALA A 44 -3.415 10.631 -4.736 1.00 0.13 N ATOM 616 CA ALA A 44 -4.057 11.411 -5.807 1.00 0.16 C ATOM 617 C ALA A 44 -5.584 11.406 -5.633 1.00 0.18 C ATOM 618 O ALA A 44 -6.103 11.894 -4.633 1.00 0.24 O ATOM 619 CB ALA A 44 -3.713 10.871 -7.193 1.00 0.16 C ATOM 0 H ALA A 44 -4.026 10.470 -3.935 1.00 0.13 H new ATOM 0 HA ALA A 44 -3.676 12.429 -5.730 1.00 0.16 H new ATOM 0 HB1 ALA A 44 -4.208 11.476 -7.952 1.00 0.16 H new ATOM 0 HB2 ALA A 44 -2.634 10.912 -7.342 1.00 0.16 H new ATOM 0 HB3 ALA A 44 -4.051 9.838 -7.275 1.00 0.16 H new ATOM 625 N ASP A 45 -6.291 10.817 -6.604 1.00 0.17 N ATOM 626 CA ASP A 45 -7.755 10.728 -6.577 1.00 0.20 C ATOM 627 C ASP A 45 -8.226 9.356 -7.052 1.00 0.16 C ATOM 628 O ASP A 45 -8.052 9.006 -8.220 1.00 0.19 O ATOM 629 CB ASP A 45 -8.380 11.808 -7.457 1.00 0.26 C ATOM 630 CG ASP A 45 -8.362 13.185 -6.824 1.00 1.04 C ATOM 631 OD1 ASP A 45 -7.420 13.958 -7.104 1.00 1.82 O ATOM 632 OD2 ASP A 45 -9.269 13.493 -6.024 1.00 1.18 O1- ATOM 0 H ASP A 45 -5.866 10.390 -7.427 1.00 0.17 H new ATOM 0 HA ASP A 45 -8.074 10.877 -5.545 1.00 0.20 H new ATOM 0 HB2 ASP A 45 -7.847 11.846 -8.407 1.00 0.26 H new ATOM 0 HB3 ASP A 45 -9.411 11.533 -7.681 1.00 0.26 H new ATOM 637 N GLY A 46 -8.825 8.588 -6.138 1.00 0.17 N ATOM 638 CA GLY A 46 -9.257 7.215 -6.424 1.00 0.16 C ATOM 639 C GLY A 46 -8.132 6.358 -6.956 1.00 0.12 C ATOM 640 O GLY A 46 -8.357 5.338 -7.596 1.00 0.16 O ATOM 0 H GLY A 46 -9.024 8.896 -5.186 1.00 0.17 H new ATOM 0 HA2 GLY A 46 -9.655 6.765 -5.514 1.00 0.16 H new ATOM 0 HA3 GLY A 46 -10.069 7.236 -7.151 1.00 0.16 H new ATOM 644 N VAL A 47 -6.923 6.777 -6.651 1.00 0.08 N ATOM 645 CA VAL A 47 -5.717 6.107 -7.075 1.00 0.06 C ATOM 646 C VAL A 47 -5.544 4.838 -6.274 1.00 0.05 C ATOM 647 O VAL A 47 -5.251 3.778 -6.808 1.00 0.06 O ATOM 648 CB VAL A 47 -4.519 7.049 -6.878 1.00 0.08 C ATOM 649 CG1 VAL A 47 -4.769 7.939 -5.688 1.00 0.11 C ATOM 650 CG2 VAL A 47 -3.222 6.274 -6.735 1.00 0.09 C ATOM 0 H VAL A 47 -6.749 7.611 -6.089 1.00 0.08 H new ATOM 0 HA VAL A 47 -5.782 5.844 -8.131 1.00 0.06 H new ATOM 0 HB VAL A 47 -4.412 7.674 -7.764 1.00 0.08 H new ATOM 0 HG11 VAL A 47 -3.919 8.607 -5.548 1.00 0.11 H new ATOM 0 HG12 VAL A 47 -5.670 8.529 -5.857 1.00 0.11 H new ATOM 0 HG13 VAL A 47 -4.899 7.326 -4.796 1.00 0.11 H new ATOM 0 HG21 VAL A 47 -2.395 6.971 -6.597 1.00 0.09 H new ATOM 0 HG22 VAL A 47 -3.287 5.612 -5.871 1.00 0.09 H new ATOM 0 HG23 VAL A 47 -3.051 5.681 -7.634 1.00 0.09 H new ATOM 660 N LEU A 48 -5.786 4.951 -4.985 1.00 0.06 N ATOM 661 CA LEU A 48 -5.718 3.821 -4.103 1.00 0.06 C ATOM 662 C LEU A 48 -6.883 2.907 -4.358 1.00 0.08 C ATOM 663 O LEU A 48 -6.745 1.696 -4.422 1.00 0.09 O ATOM 664 CB LEU A 48 -5.744 4.325 -2.685 1.00 0.08 C ATOM 665 CG LEU A 48 -5.718 3.250 -1.611 1.00 0.08 C ATOM 666 CD1 LEU A 48 -4.696 2.180 -1.962 1.00 0.08 C ATOM 667 CD2 LEU A 48 -5.419 3.870 -0.260 1.00 0.10 C ATOM 0 H LEU A 48 -6.034 5.828 -4.527 1.00 0.06 H new ATOM 0 HA LEU A 48 -4.800 3.259 -4.275 1.00 0.06 H new ATOM 0 HB2 LEU A 48 -4.889 4.985 -2.536 1.00 0.08 H new ATOM 0 HB3 LEU A 48 -6.641 4.930 -2.549 1.00 0.08 H new ATOM 0 HG LEU A 48 -6.698 2.776 -1.558 1.00 0.08 H new ATOM 0 HD11 LEU A 48 -4.687 1.416 -1.185 1.00 0.08 H new ATOM 0 HD12 LEU A 48 -4.960 1.724 -2.916 1.00 0.08 H new ATOM 0 HD13 LEU A 48 -3.707 2.632 -2.037 1.00 0.08 H new ATOM 0 HD21 LEU A 48 -5.403 3.091 0.502 1.00 0.10 H new ATOM 0 HD22 LEU A 48 -4.449 4.365 -0.294 1.00 0.10 H new ATOM 0 HD23 LEU A 48 -6.191 4.600 -0.016 1.00 0.10 H new ATOM 679 N GLU A 49 -8.012 3.527 -4.570 1.00 0.09 N ATOM 680 CA GLU A 49 -9.257 2.829 -4.808 1.00 0.12 C ATOM 681 C GLU A 49 -9.209 2.113 -6.137 1.00 0.12 C ATOM 682 O GLU A 49 -10.055 1.293 -6.454 1.00 0.15 O ATOM 683 CB GLU A 49 -10.366 3.851 -4.799 1.00 0.17 C ATOM 684 CG GLU A 49 -10.672 4.352 -3.407 1.00 0.30 C ATOM 685 CD GLU A 49 -12.117 4.125 -3.015 1.00 0.99 C ATOM 686 OE1 GLU A 49 -12.909 5.082 -3.084 1.00 1.32 O ATOM 687 OE2 GLU A 49 -12.467 2.987 -2.648 1.00 1.49 O1- ATOM 0 H GLU A 49 -8.100 4.543 -4.584 1.00 0.09 H new ATOM 0 HA GLU A 49 -9.428 2.081 -4.034 1.00 0.12 H new ATOM 0 HB2 GLU A 49 -10.087 4.693 -5.433 1.00 0.17 H new ATOM 0 HB3 GLU A 49 -11.265 3.412 -5.231 1.00 0.17 H new ATOM 0 HG2 GLU A 49 -10.021 3.849 -2.692 1.00 0.30 H new ATOM 0 HG3 GLU A 49 -10.446 5.417 -3.349 1.00 0.30 H new ATOM 694 N GLN A 50 -8.203 2.462 -6.903 1.00 0.10 N ATOM 695 CA GLN A 50 -7.897 1.811 -8.148 1.00 0.11 C ATOM 696 C GLN A 50 -7.154 0.548 -7.896 1.00 0.10 C ATOM 697 O GLN A 50 -7.569 -0.538 -8.278 1.00 0.12 O ATOM 698 CB GLN A 50 -7.007 2.705 -8.964 1.00 0.11 C ATOM 699 CG GLN A 50 -7.754 3.462 -10.030 1.00 0.14 C ATOM 700 CD GLN A 50 -7.795 2.704 -11.347 1.00 0.21 C ATOM 701 OE1 GLN A 50 -7.681 1.376 -11.290 1.00 0.37 O flip ATOM 702 NE2 GLN A 50 -7.891 3.310 -12.417 1.00 0.20 N flip ATOM 0 H GLN A 50 -7.563 3.222 -6.671 1.00 0.10 H new ATOM 0 HA GLN A 50 -8.830 1.600 -8.670 1.00 0.11 H new ATOM 0 HB2 GLN A 50 -6.509 3.415 -8.303 1.00 0.11 H new ATOM 0 HB3 GLN A 50 -6.227 2.104 -9.432 1.00 0.11 H new ATOM 0 HG2 GLN A 50 -8.772 3.655 -9.691 1.00 0.14 H new ATOM 0 HG3 GLN A 50 -7.281 4.432 -10.185 1.00 0.14 H new ATOM 0 HE21 GLN A 50 -7.977 4.326 -12.422 1.00 0.20 H new ATOM 0 HE22 GLN A 50 -7.885 2.795 -13.297 1.00 0.20 H new ATOM 711 N ILE A 51 -6.039 0.732 -7.246 1.00 0.09 N ATOM 712 CA ILE A 51 -5.148 -0.338 -6.911 1.00 0.09 C ATOM 713 C ILE A 51 -5.882 -1.358 -6.080 1.00 0.11 C ATOM 714 O ILE A 51 -5.702 -2.555 -6.232 1.00 0.16 O ATOM 715 CB ILE A 51 -3.979 0.212 -6.107 1.00 0.08 C ATOM 716 CG1 ILE A 51 -3.431 1.459 -6.793 1.00 0.06 C ATOM 717 CG2 ILE A 51 -2.911 -0.853 -5.949 1.00 0.09 C ATOM 718 CD1 ILE A 51 -2.504 2.253 -5.922 1.00 0.06 C ATOM 0 H ILE A 51 -5.720 1.648 -6.929 1.00 0.09 H new ATOM 0 HA ILE A 51 -4.780 -0.804 -7.825 1.00 0.09 H new ATOM 0 HB ILE A 51 -4.316 0.493 -5.109 1.00 0.08 H new ATOM 0 HG12 ILE A 51 -2.904 1.165 -7.700 1.00 0.06 H new ATOM 0 HG13 ILE A 51 -4.263 2.093 -7.099 1.00 0.06 H new ATOM 0 HG21 ILE A 51 -2.078 -0.450 -5.372 1.00 0.09 H new ATOM 0 HG22 ILE A 51 -3.330 -1.714 -5.429 1.00 0.09 H new ATOM 0 HG23 ILE A 51 -2.556 -1.161 -6.932 1.00 0.09 H new ATOM 0 HD11 ILE A 51 -2.150 3.127 -6.469 1.00 0.06 H new ATOM 0 HD12 ILE A 51 -3.034 2.576 -5.026 1.00 0.06 H new ATOM 0 HD13 ILE A 51 -1.653 1.634 -5.637 1.00 0.06 H new ATOM 730 N LEU A 52 -6.735 -0.847 -5.221 1.00 0.09 N ATOM 731 CA LEU A 52 -7.549 -1.659 -4.343 1.00 0.10 C ATOM 732 C LEU A 52 -8.631 -2.370 -5.112 1.00 0.11 C ATOM 733 O LEU A 52 -8.883 -3.559 -4.905 1.00 0.13 O ATOM 734 CB LEU A 52 -8.176 -0.761 -3.303 1.00 0.10 C ATOM 735 CG LEU A 52 -7.218 -0.296 -2.237 1.00 0.09 C ATOM 736 CD1 LEU A 52 -7.865 0.794 -1.416 1.00 0.10 C ATOM 737 CD2 LEU A 52 -6.826 -1.474 -1.384 1.00 0.10 C ATOM 0 H LEU A 52 -6.885 0.156 -5.111 1.00 0.09 H new ATOM 0 HA LEU A 52 -6.920 -2.413 -3.870 1.00 0.10 H new ATOM 0 HB2 LEU A 52 -8.602 0.111 -3.800 1.00 0.10 H new ATOM 0 HB3 LEU A 52 -9.001 -1.292 -2.829 1.00 0.10 H new ATOM 0 HG LEU A 52 -6.316 0.118 -2.688 1.00 0.09 H new ATOM 0 HD11 LEU A 52 -7.171 1.129 -0.645 1.00 0.10 H new ATOM 0 HD12 LEU A 52 -8.122 1.633 -2.063 1.00 0.10 H new ATOM 0 HD13 LEU A 52 -8.770 0.408 -0.946 1.00 0.10 H new ATOM 0 HD21 LEU A 52 -6.132 -1.147 -0.609 1.00 0.10 H new ATOM 0 HD22 LEU A 52 -7.716 -1.899 -0.919 1.00 0.10 H new ATOM 0 HD23 LEU A 52 -6.346 -2.230 -2.006 1.00 0.10 H new ATOM 749 N ALA A 53 -9.256 -1.630 -6.008 1.00 0.12 N ATOM 750 CA ALA A 53 -10.275 -2.187 -6.880 1.00 0.14 C ATOM 751 C ALA A 53 -9.649 -3.308 -7.680 1.00 0.15 C ATOM 752 O ALA A 53 -10.242 -4.360 -7.919 1.00 0.18 O ATOM 753 CB ALA A 53 -10.823 -1.111 -7.803 1.00 0.16 C ATOM 0 H ALA A 53 -9.075 -0.637 -6.152 1.00 0.12 H new ATOM 0 HA ALA A 53 -11.106 -2.573 -6.290 1.00 0.14 H new ATOM 0 HB1 ALA A 53 -11.586 -1.542 -8.451 1.00 0.16 H new ATOM 0 HB2 ALA A 53 -11.262 -0.310 -7.208 1.00 0.16 H new ATOM 0 HB3 ALA A 53 -10.014 -0.708 -8.413 1.00 0.16 H new ATOM 759 N THR A 54 -8.408 -3.060 -8.044 1.00 0.15 N ATOM 760 CA THR A 54 -7.586 -4.003 -8.728 1.00 0.16 C ATOM 761 C THR A 54 -7.239 -5.179 -7.811 1.00 0.15 C ATOM 762 O THR A 54 -7.468 -6.321 -8.174 1.00 0.17 O ATOM 763 CB THR A 54 -6.324 -3.280 -9.226 1.00 0.18 C ATOM 764 OG1 THR A 54 -6.644 -2.487 -10.375 1.00 0.24 O ATOM 765 CG2 THR A 54 -5.194 -4.246 -9.555 1.00 0.24 C ATOM 0 H THR A 54 -7.943 -2.171 -7.862 1.00 0.15 H new ATOM 0 HA THR A 54 -8.120 -4.415 -9.584 1.00 0.16 H new ATOM 0 HB THR A 54 -5.972 -2.639 -8.418 1.00 0.18 H new ATOM 0 HG1 THR A 54 -7.018 -1.628 -10.086 1.00 0.24 H new ATOM 0 HG21 THR A 54 -4.326 -3.686 -9.902 1.00 0.24 H new ATOM 0 HG22 THR A 54 -4.927 -4.812 -8.662 1.00 0.24 H new ATOM 0 HG23 THR A 54 -5.519 -4.933 -10.336 1.00 0.24 H new ATOM 773 N SER A 55 -6.737 -4.885 -6.606 1.00 0.13 N ATOM 774 CA SER A 55 -6.359 -5.905 -5.632 1.00 0.13 C ATOM 775 C SER A 55 -7.461 -6.947 -5.460 1.00 0.11 C ATOM 776 O SER A 55 -7.212 -8.148 -5.530 1.00 0.13 O ATOM 777 CB SER A 55 -6.065 -5.249 -4.292 1.00 0.18 C ATOM 778 OG SER A 55 -5.071 -4.257 -4.419 1.00 0.90 O ATOM 0 H SER A 55 -6.583 -3.930 -6.282 1.00 0.13 H new ATOM 0 HA SER A 55 -5.467 -6.411 -6.002 1.00 0.13 H new ATOM 0 HB2 SER A 55 -6.977 -4.805 -3.893 1.00 0.18 H new ATOM 0 HB3 SER A 55 -5.739 -6.005 -3.577 1.00 0.18 H new ATOM 0 HG SER A 55 -4.189 -4.682 -4.463 1.00 0.90 H new ATOM 784 N ARG A 56 -8.681 -6.473 -5.250 1.00 0.10 N ATOM 785 CA ARG A 56 -9.827 -7.356 -5.068 1.00 0.10 C ATOM 786 C ARG A 56 -10.073 -8.175 -6.330 1.00 0.12 C ATOM 787 O ARG A 56 -10.339 -9.373 -6.263 1.00 0.17 O ATOM 788 CB ARG A 56 -11.066 -6.535 -4.732 1.00 0.11 C ATOM 789 CG ARG A 56 -10.880 -5.614 -3.558 1.00 0.14 C ATOM 790 CD ARG A 56 -11.756 -4.386 -3.701 1.00 0.17 C ATOM 791 NE ARG A 56 -13.172 -4.711 -3.868 1.00 1.28 N ATOM 792 CZ ARG A 56 -14.157 -3.823 -3.732 1.00 1.63 C ATOM 793 NH1 ARG A 56 -13.883 -2.567 -3.392 1.00 1.09 N1+ ATOM 794 NH2 ARG A 56 -15.416 -4.193 -3.923 1.00 2.73 N ATOM 0 H ARG A 56 -8.904 -5.479 -5.201 1.00 0.10 H new ATOM 0 HA ARG A 56 -9.615 -8.038 -4.245 1.00 0.10 H new ATOM 0 HB2 ARG A 56 -11.348 -5.945 -5.604 1.00 0.11 H new ATOM 0 HB3 ARG A 56 -11.894 -7.212 -4.524 1.00 0.11 H new ATOM 0 HG2 ARG A 56 -11.127 -6.138 -2.635 1.00 0.14 H new ATOM 0 HG3 ARG A 56 -9.834 -5.315 -3.485 1.00 0.14 H new ATOM 0 HD2 ARG A 56 -11.635 -3.755 -2.820 1.00 0.17 H new ATOM 0 HD3 ARG A 56 -11.419 -3.804 -4.559 1.00 0.17 H new ATOM 0 HE ARG A 56 -13.420 -5.672 -4.102 1.00 1.28 H new ATOM 0 HH11 ARG A 56 -12.917 -2.280 -3.234 1.00 1.09 H new ATOM 0 HH12 ARG A 56 -14.639 -1.890 -3.289 1.00 1.09 H new ATOM 0 HH21 ARG A 56 -15.632 -5.158 -4.174 1.00 2.73 H new ATOM 0 HH22 ARG A 56 -16.169 -3.513 -3.819 1.00 2.73 H new ATOM 808 N SER A 57 -9.964 -7.513 -7.477 1.00 0.13 N ATOM 809 CA SER A 57 -10.106 -8.161 -8.771 1.00 0.17 C ATOM 810 C SER A 57 -9.060 -9.260 -8.940 1.00 0.18 C ATOM 811 O SER A 57 -9.356 -10.356 -9.410 1.00 0.22 O ATOM 812 CB SER A 57 -9.961 -7.118 -9.877 1.00 0.22 C ATOM 813 OG SER A 57 -10.166 -7.680 -11.164 1.00 0.55 O ATOM 0 H SER A 57 -9.775 -6.512 -7.533 1.00 0.13 H new ATOM 0 HA SER A 57 -11.093 -8.620 -8.833 1.00 0.17 H new ATOM 0 HB2 SER A 57 -10.678 -6.313 -9.714 1.00 0.22 H new ATOM 0 HB3 SER A 57 -8.967 -6.674 -9.829 1.00 0.22 H new ATOM 0 HG SER A 57 -10.067 -6.982 -11.845 1.00 0.55 H new ATOM 819 N ARG A 58 -7.836 -8.946 -8.535 1.00 0.18 N ATOM 820 CA ARG A 58 -6.713 -9.874 -8.606 1.00 0.21 C ATOM 821 C ARG A 58 -6.948 -11.075 -7.711 1.00 0.18 C ATOM 822 O ARG A 58 -6.490 -12.186 -7.982 1.00 0.22 O ATOM 823 CB ARG A 58 -5.468 -9.168 -8.111 1.00 0.24 C ATOM 824 CG ARG A 58 -5.198 -7.862 -8.776 1.00 0.27 C ATOM 825 CD ARG A 58 -4.229 -8.027 -9.914 1.00 0.37 C ATOM 826 NE ARG A 58 -2.920 -8.525 -9.492 1.00 1.25 N ATOM 827 CZ ARG A 58 -1.770 -8.157 -10.059 1.00 1.56 C ATOM 828 NH1 ARG A 58 -1.766 -7.327 -11.095 1.00 1.28 N1+ ATOM 829 NH2 ARG A 58 -0.622 -8.618 -9.588 1.00 2.50 N ATOM 0 H ARG A 58 -7.592 -8.035 -8.146 1.00 0.18 H new ATOM 0 HA ARG A 58 -6.603 -10.206 -9.638 1.00 0.21 H new ATOM 0 HB2 ARG A 58 -5.560 -9.003 -7.037 1.00 0.24 H new ATOM 0 HB3 ARG A 58 -4.610 -9.823 -8.260 1.00 0.24 H new ATOM 0 HG2 ARG A 58 -6.132 -7.439 -9.147 1.00 0.27 H new ATOM 0 HG3 ARG A 58 -4.795 -7.156 -8.050 1.00 0.27 H new ATOM 0 HD2 ARG A 58 -4.653 -8.714 -10.646 1.00 0.37 H new ATOM 0 HD3 ARG A 58 -4.101 -7.067 -10.415 1.00 0.37 H new ATOM 0 HE ARG A 58 -2.885 -9.191 -8.721 1.00 1.25 H new ATOM 0 HH11 ARG A 58 -2.646 -6.966 -11.463 1.00 1.28 H new ATOM 0 HH12 ARG A 58 -0.883 -7.050 -11.523 1.00 1.28 H new ATOM 0 HH21 ARG A 58 -0.617 -9.255 -8.791 1.00 2.50 H new ATOM 0 HH22 ARG A 58 0.257 -8.336 -10.022 1.00 2.50 H new ATOM 843 N GLY A 59 -7.667 -10.825 -6.634 1.00 0.14 N ATOM 844 CA GLY A 59 -7.893 -11.842 -5.632 1.00 0.15 C ATOM 845 C GLY A 59 -6.994 -11.641 -4.433 1.00 0.18 C ATOM 846 O GLY A 59 -6.770 -12.560 -3.647 1.00 0.24 O ATOM 0 H GLY A 59 -8.104 -9.925 -6.433 1.00 0.14 H new ATOM 0 HA2 GLY A 59 -8.936 -11.818 -5.315 1.00 0.15 H new ATOM 0 HA3 GLY A 59 -7.713 -12.827 -6.063 1.00 0.15 H new ATOM 850 N TYR A 60 -6.474 -10.428 -4.303 1.00 0.16 N ATOM 851 CA TYR A 60 -5.626 -10.067 -3.182 1.00 0.17 C ATOM 852 C TYR A 60 -6.482 -9.879 -1.943 1.00 0.15 C ATOM 853 O TYR A 60 -6.186 -10.404 -0.869 1.00 0.18 O ATOM 854 CB TYR A 60 -4.877 -8.770 -3.491 1.00 0.16 C ATOM 855 CG TYR A 60 -3.682 -8.932 -4.406 1.00 0.18 C ATOM 856 CD1 TYR A 60 -3.669 -8.342 -5.654 1.00 0.27 C ATOM 857 CD2 TYR A 60 -2.565 -9.663 -4.019 1.00 0.45 C ATOM 858 CE1 TYR A 60 -2.596 -8.463 -6.494 1.00 0.26 C ATOM 859 CE2 TYR A 60 -1.476 -9.795 -4.858 1.00 0.51 C ATOM 860 CZ TYR A 60 -1.496 -9.191 -6.097 1.00 0.28 C ATOM 861 OH TYR A 60 -0.415 -9.315 -6.936 1.00 0.35 O ATOM 0 H TYR A 60 -6.629 -9.672 -4.970 1.00 0.16 H new ATOM 0 HA TYR A 60 -4.902 -10.863 -3.008 1.00 0.17 H new ATOM 0 HB2 TYR A 60 -5.572 -8.064 -3.946 1.00 0.16 H new ATOM 0 HB3 TYR A 60 -4.542 -8.328 -2.553 1.00 0.16 H new ATOM 0 HD1 TYR A 60 -4.527 -7.771 -5.975 1.00 0.27 H new ATOM 0 HD2 TYR A 60 -2.548 -10.135 -3.048 1.00 0.45 H new ATOM 0 HE1 TYR A 60 -2.611 -7.990 -7.465 1.00 0.26 H new ATOM 0 HE2 TYR A 60 -0.615 -10.367 -4.546 1.00 0.51 H new ATOM 0 HH TYR A 60 -0.052 -8.427 -7.136 1.00 0.35 H new ATOM 871 N ILE A 61 -7.556 -9.127 -2.118 1.00 0.12 N ATOM 872 CA ILE A 61 -8.449 -8.784 -1.040 1.00 0.12 C ATOM 873 C ILE A 61 -9.890 -8.816 -1.487 1.00 0.11 C ATOM 874 O ILE A 61 -10.220 -9.244 -2.593 1.00 0.11 O ATOM 875 CB ILE A 61 -8.180 -7.363 -0.559 1.00 0.10 C ATOM 876 CG1 ILE A 61 -7.999 -6.466 -1.781 1.00 0.09 C ATOM 877 CG2 ILE A 61 -6.967 -7.322 0.358 1.00 0.11 C ATOM 878 CD1 ILE A 61 -8.099 -4.994 -1.480 1.00 0.11 C ATOM 0 H ILE A 61 -7.829 -8.738 -3.021 1.00 0.12 H new ATOM 0 HA ILE A 61 -8.277 -9.514 -0.249 1.00 0.12 H new ATOM 0 HB ILE A 61 -9.024 -7.000 0.027 1.00 0.10 H new ATOM 0 HG12 ILE A 61 -7.026 -6.670 -2.228 1.00 0.09 H new ATOM 0 HG13 ILE A 61 -8.752 -6.726 -2.525 1.00 0.09 H new ATOM 0 HG21 ILE A 61 -6.795 -6.298 0.688 1.00 0.11 H new ATOM 0 HG22 ILE A 61 -7.145 -7.958 1.225 1.00 0.11 H new ATOM 0 HG23 ILE A 61 -6.091 -7.681 -0.182 1.00 0.11 H new ATOM 0 HD11 ILE A 61 -7.959 -4.424 -2.399 1.00 0.11 H new ATOM 0 HD12 ILE A 61 -9.081 -4.774 -1.062 1.00 0.11 H new ATOM 0 HD13 ILE A 61 -7.329 -4.717 -0.761 1.00 0.11 H new ATOM 890 N THR A 62 -10.723 -8.343 -0.596 1.00 0.12 N ATOM 891 CA THR A 62 -12.125 -8.138 -0.847 1.00 0.12 C ATOM 892 C THR A 62 -12.546 -6.773 -0.317 1.00 0.13 C ATOM 893 O THR A 62 -12.033 -6.333 0.708 1.00 0.13 O ATOM 894 CB THR A 62 -12.954 -9.249 -0.176 1.00 0.14 C ATOM 895 OG1 THR A 62 -13.185 -10.326 -1.093 1.00 0.16 O ATOM 896 CG2 THR A 62 -14.267 -8.716 0.371 1.00 0.16 C ATOM 0 H THR A 62 -10.437 -8.083 0.348 1.00 0.12 H new ATOM 0 HA THR A 62 -12.304 -8.174 -1.922 1.00 0.12 H new ATOM 0 HB THR A 62 -12.379 -9.628 0.669 1.00 0.14 H new ATOM 0 HG1 THR A 62 -13.711 -11.025 -0.651 1.00 0.16 H new ATOM 0 HG21 THR A 62 -14.824 -9.529 0.837 1.00 0.16 H new ATOM 0 HG22 THR A 62 -14.065 -7.943 1.112 1.00 0.16 H new ATOM 0 HG23 THR A 62 -14.855 -8.293 -0.443 1.00 0.16 H new ATOM 904 N GLY A 63 -13.457 -6.119 -1.033 1.00 0.15 N ATOM 905 CA GLY A 63 -14.031 -4.854 -0.595 1.00 0.17 C ATOM 906 C GLY A 63 -13.016 -3.901 0.005 1.00 0.17 C ATOM 907 O GLY A 63 -12.044 -3.515 -0.645 1.00 0.24 O ATOM 0 H GLY A 63 -13.815 -6.451 -1.929 1.00 0.15 H new ATOM 0 HA2 GLY A 63 -14.513 -4.370 -1.444 1.00 0.17 H new ATOM 0 HA3 GLY A 63 -14.809 -5.054 0.142 1.00 0.17 H new ATOM 911 N ASP A 64 -13.250 -3.532 1.252 1.00 0.14 N ATOM 912 CA ASP A 64 -12.342 -2.677 1.990 1.00 0.14 C ATOM 913 C ASP A 64 -11.659 -3.478 3.085 1.00 0.11 C ATOM 914 O ASP A 64 -11.086 -2.925 4.018 1.00 0.13 O ATOM 915 CB ASP A 64 -13.094 -1.510 2.607 1.00 0.19 C ATOM 916 CG ASP A 64 -13.799 -0.657 1.575 1.00 1.30 C ATOM 917 OD1 ASP A 64 -13.154 0.236 0.988 1.00 2.21 O ATOM 918 OD2 ASP A 64 -15.008 -0.886 1.341 1.00 1.57 O1- ATOM 0 H ASP A 64 -14.075 -3.817 1.780 1.00 0.14 H new ATOM 0 HA ASP A 64 -11.593 -2.288 1.301 1.00 0.14 H new ATOM 0 HB2 ASP A 64 -13.826 -1.891 3.319 1.00 0.19 H new ATOM 0 HB3 ASP A 64 -12.396 -0.890 3.169 1.00 0.19 H new ATOM 923 N GLN A 65 -11.734 -4.791 2.947 1.00 0.10 N ATOM 924 CA GLN A 65 -11.136 -5.734 3.873 1.00 0.10 C ATOM 925 C GLN A 65 -9.638 -5.835 3.664 1.00 0.08 C ATOM 926 O GLN A 65 -9.068 -6.911 3.712 1.00 0.09 O ATOM 927 CB GLN A 65 -11.769 -7.102 3.728 1.00 0.11 C ATOM 928 CG GLN A 65 -13.254 -7.033 3.473 1.00 0.16 C ATOM 929 CD GLN A 65 -14.072 -6.874 4.722 1.00 0.28 C ATOM 930 OE1 GLN A 65 -14.440 -7.848 5.377 1.00 0.66 O ATOM 931 NE2 GLN A 65 -14.393 -5.640 5.038 1.00 0.34 N ATOM 0 H GLN A 65 -12.223 -5.239 2.172 1.00 0.10 H new ATOM 0 HA GLN A 65 -11.319 -5.364 4.882 1.00 0.10 H new ATOM 0 HB2 GLN A 65 -11.288 -7.635 2.908 1.00 0.11 H new ATOM 0 HB3 GLN A 65 -11.587 -7.680 4.634 1.00 0.11 H new ATOM 0 HG2 GLN A 65 -13.461 -6.197 2.804 1.00 0.16 H new ATOM 0 HG3 GLN A 65 -13.568 -7.940 2.956 1.00 0.16 H new ATOM 0 HE21 GLN A 65 -14.064 -4.864 4.463 1.00 0.34 H new ATOM 0 HE22 GLN A 65 -14.972 -5.458 5.858 1.00 0.34 H new ATOM 940 N TYR A 66 -9.027 -4.738 3.332 1.00 0.07 N ATOM 941 CA TYR A 66 -7.608 -4.719 3.084 1.00 0.06 C ATOM 942 C TYR A 66 -6.906 -4.011 4.211 1.00 0.05 C ATOM 943 O TYR A 66 -7.532 -3.303 4.985 1.00 0.05 O ATOM 944 CB TYR A 66 -7.301 -3.999 1.790 1.00 0.07 C ATOM 945 CG TYR A 66 -7.688 -2.539 1.801 1.00 0.07 C ATOM 946 CD1 TYR A 66 -6.736 -1.555 2.020 1.00 0.08 C ATOM 947 CD2 TYR A 66 -9.000 -2.147 1.584 1.00 0.08 C ATOM 948 CE1 TYR A 66 -7.081 -0.219 2.019 1.00 0.09 C ATOM 949 CE2 TYR A 66 -9.357 -0.814 1.589 1.00 0.09 C ATOM 950 CZ TYR A 66 -8.397 0.145 1.805 1.00 0.09 C ATOM 951 OH TYR A 66 -8.751 1.472 1.793 1.00 0.11 O ATOM 0 H TYR A 66 -9.489 -3.835 3.225 1.00 0.07 H new ATOM 0 HA TYR A 66 -7.260 -5.749 3.012 1.00 0.06 H new ATOM 0 HB2 TYR A 66 -6.234 -4.081 1.583 1.00 0.07 H new ATOM 0 HB3 TYR A 66 -7.824 -4.498 0.974 1.00 0.07 H new ATOM 0 HD1 TYR A 66 -5.709 -1.839 2.194 1.00 0.08 H new ATOM 0 HD2 TYR A 66 -9.756 -2.898 1.408 1.00 0.08 H new ATOM 0 HE1 TYR A 66 -6.328 0.537 2.184 1.00 0.09 H new ATOM 0 HE2 TYR A 66 -10.385 -0.526 1.424 1.00 0.09 H new ATOM 0 HH TYR A 66 -9.320 1.666 2.567 1.00 0.11 H new ATOM 961 N ILE A 67 -5.612 -4.186 4.288 1.00 0.05 N ATOM 962 CA ILE A 67 -4.829 -3.480 5.262 1.00 0.05 C ATOM 963 C ILE A 67 -3.672 -2.793 4.584 1.00 0.05 C ATOM 964 O ILE A 67 -2.680 -3.402 4.244 1.00 0.06 O ATOM 965 CB ILE A 67 -4.287 -4.413 6.359 1.00 0.05 C ATOM 966 CG1 ILE A 67 -5.425 -5.007 7.170 1.00 0.06 C ATOM 967 CG2 ILE A 67 -3.311 -3.668 7.250 1.00 0.06 C ATOM 968 CD1 ILE A 67 -4.970 -6.019 8.185 1.00 0.07 C ATOM 0 H ILE A 67 -5.080 -4.813 3.685 1.00 0.05 H new ATOM 0 HA ILE A 67 -5.484 -2.748 5.736 1.00 0.05 H new ATOM 0 HB ILE A 67 -3.753 -5.236 5.883 1.00 0.05 H new ATOM 0 HG12 ILE A 67 -5.955 -4.203 7.681 1.00 0.06 H new ATOM 0 HG13 ILE A 67 -6.137 -5.478 6.492 1.00 0.06 H new ATOM 0 HG21 ILE A 67 -2.936 -4.341 8.021 1.00 0.06 H new ATOM 0 HG22 ILE A 67 -2.477 -3.302 6.651 1.00 0.06 H new ATOM 0 HG23 ILE A 67 -3.818 -2.825 7.719 1.00 0.06 H new ATOM 0 HD11 ILE A 67 -5.833 -6.403 8.729 1.00 0.07 H new ATOM 0 HD12 ILE A 67 -4.466 -6.842 7.678 1.00 0.07 H new ATOM 0 HD13 ILE A 67 -4.281 -5.547 8.885 1.00 0.07 H new ATOM 980 N LEU A 68 -3.808 -1.529 4.385 1.00 0.05 N ATOM 981 CA LEU A 68 -2.774 -0.767 3.741 1.00 0.06 C ATOM 982 C LEU A 68 -1.905 -0.112 4.815 1.00 0.07 C ATOM 983 O LEU A 68 -2.376 0.115 5.927 1.00 0.11 O ATOM 984 CB LEU A 68 -3.439 0.260 2.853 1.00 0.06 C ATOM 985 CG LEU A 68 -2.523 1.240 2.154 1.00 0.07 C ATOM 986 CD1 LEU A 68 -1.915 0.610 0.918 1.00 0.09 C ATOM 987 CD2 LEU A 68 -3.287 2.499 1.809 1.00 0.10 C ATOM 0 H LEU A 68 -4.629 -0.989 4.658 1.00 0.05 H new ATOM 0 HA LEU A 68 -2.130 -1.396 3.127 1.00 0.06 H new ATOM 0 HB2 LEU A 68 -4.017 -0.268 2.094 1.00 0.06 H new ATOM 0 HB3 LEU A 68 -4.148 0.826 3.457 1.00 0.06 H new ATOM 0 HG LEU A 68 -1.706 1.507 2.824 1.00 0.07 H new ATOM 0 HD11 LEU A 68 -1.259 1.330 0.428 1.00 0.09 H new ATOM 0 HD12 LEU A 68 -1.339 -0.270 1.204 1.00 0.09 H new ATOM 0 HD13 LEU A 68 -2.709 0.317 0.231 1.00 0.09 H new ATOM 0 HD21 LEU A 68 -2.623 3.201 1.306 1.00 0.10 H new ATOM 0 HD22 LEU A 68 -4.119 2.251 1.150 1.00 0.10 H new ATOM 0 HD23 LEU A 68 -3.671 2.953 2.722 1.00 0.10 H new ATOM 999 N GLU A 69 -0.645 0.158 4.513 1.00 0.07 N ATOM 1000 CA GLU A 69 0.257 0.770 5.488 1.00 0.08 C ATOM 1001 C GLU A 69 1.268 1.674 4.821 1.00 0.08 C ATOM 1002 O GLU A 69 1.741 1.390 3.722 1.00 0.09 O ATOM 1003 CB GLU A 69 0.995 -0.310 6.278 1.00 0.11 C ATOM 1004 CG GLU A 69 0.181 -0.897 7.413 1.00 0.17 C ATOM 1005 CD GLU A 69 0.210 -0.036 8.655 1.00 0.42 C ATOM 1006 OE1 GLU A 69 0.537 -0.555 9.743 1.00 0.93 O ATOM 1007 OE2 GLU A 69 -0.084 1.173 8.545 1.00 0.76 O1- ATOM 0 H GLU A 69 -0.221 -0.034 3.606 1.00 0.07 H new ATOM 0 HA GLU A 69 -0.353 1.371 6.162 1.00 0.08 H new ATOM 0 HB2 GLU A 69 1.285 -1.111 5.598 1.00 0.11 H new ATOM 0 HB3 GLU A 69 1.915 0.113 6.683 1.00 0.11 H new ATOM 0 HG2 GLU A 69 -0.851 -1.024 7.087 1.00 0.17 H new ATOM 0 HG3 GLU A 69 0.563 -1.889 7.654 1.00 0.17 H new ATOM 1014 N ARG A 70 1.581 2.775 5.489 1.00 0.10 N ATOM 1015 CA ARG A 70 2.659 3.644 5.050 1.00 0.10 C ATOM 1016 C ARG A 70 3.984 2.967 5.297 1.00 0.09 C ATOM 1017 O ARG A 70 4.201 2.370 6.353 1.00 0.10 O ATOM 1018 CB ARG A 70 2.645 4.981 5.783 1.00 0.14 C ATOM 1019 CG ARG A 70 1.283 5.626 5.864 1.00 0.40 C ATOM 1020 CD ARG A 70 0.620 5.358 7.206 1.00 0.30 C ATOM 1021 NE ARG A 70 -0.579 6.168 7.406 1.00 0.84 N ATOM 1022 CZ ARG A 70 -1.484 5.930 8.356 1.00 1.21 C ATOM 1023 NH1 ARG A 70 -1.322 4.907 9.191 1.00 1.48 N1+ ATOM 1024 NH2 ARG A 70 -2.549 6.716 8.471 1.00 1.74 N ATOM 0 H ARG A 70 1.104 3.086 6.335 1.00 0.10 H new ATOM 0 HA ARG A 70 2.516 3.835 3.986 1.00 0.10 H new ATOM 0 HB2 ARG A 70 3.026 4.833 6.794 1.00 0.14 H new ATOM 0 HB3 ARG A 70 3.330 5.665 5.282 1.00 0.14 H new ATOM 0 HG2 ARG A 70 1.379 6.701 5.712 1.00 0.40 H new ATOM 0 HG3 ARG A 70 0.651 5.246 5.062 1.00 0.40 H new ATOM 0 HD2 ARG A 70 0.358 4.302 7.274 1.00 0.30 H new ATOM 0 HD3 ARG A 70 1.331 5.562 8.007 1.00 0.30 H new ATOM 0 HE ARG A 70 -0.733 6.961 6.783 1.00 0.84 H new ATOM 0 HH11 ARG A 70 -0.504 4.303 9.105 1.00 1.48 H new ATOM 0 HH12 ARG A 70 -2.015 4.727 9.917 1.00 1.48 H new ATOM 0 HH21 ARG A 70 -2.674 7.502 7.833 1.00 1.74 H new ATOM 0 HH22 ARG A 70 -3.241 6.534 9.198 1.00 1.74 H new ATOM 1038 N VAL A 71 4.860 3.060 4.321 1.00 0.07 N ATOM 1039 CA VAL A 71 6.109 2.346 4.364 1.00 0.07 C ATOM 1040 C VAL A 71 7.294 3.261 4.139 1.00 0.07 C ATOM 1041 O VAL A 71 8.094 3.450 5.040 1.00 0.08 O ATOM 1042 CB VAL A 71 6.116 1.245 3.308 1.00 0.08 C ATOM 1043 CG1 VAL A 71 7.384 0.423 3.389 1.00 0.07 C ATOM 1044 CG2 VAL A 71 4.889 0.370 3.454 1.00 0.11 C ATOM 0 H VAL A 71 4.725 3.628 3.484 1.00 0.07 H new ATOM 0 HA VAL A 71 6.201 1.913 5.360 1.00 0.07 H new ATOM 0 HB VAL A 71 6.089 1.712 2.323 1.00 0.08 H new ATOM 0 HG11 VAL A 71 7.363 -0.355 2.625 1.00 0.07 H new ATOM 0 HG12 VAL A 71 8.247 1.068 3.226 1.00 0.07 H new ATOM 0 HG13 VAL A 71 7.457 -0.038 4.374 1.00 0.07 H new ATOM 0 HG21 VAL A 71 4.907 -0.411 2.694 1.00 0.11 H new ATOM 0 HG22 VAL A 71 4.883 -0.086 4.444 1.00 0.11 H new ATOM 0 HG23 VAL A 71 3.992 0.977 3.329 1.00 0.11 H new ATOM 1054 N ASN A 72 7.407 3.830 2.948 1.00 0.06 N ATOM 1055 CA ASN A 72 8.618 4.557 2.585 1.00 0.07 C ATOM 1056 C ASN A 72 8.321 5.751 1.710 1.00 0.07 C ATOM 1057 O ASN A 72 7.280 5.815 1.062 1.00 0.08 O ATOM 1058 CB ASN A 72 9.545 3.613 1.848 1.00 0.10 C ATOM 1059 CG ASN A 72 10.959 4.127 1.648 1.00 0.12 C ATOM 1060 OD1 ASN A 72 11.228 4.924 0.758 1.00 0.13 O ATOM 1061 ND2 ASN A 72 11.882 3.623 2.448 1.00 0.14 N ATOM 0 H ASN A 72 6.688 3.805 2.225 1.00 0.06 H new ATOM 0 HA ASN A 72 9.082 4.927 3.499 1.00 0.07 H new ATOM 0 HB2 ASN A 72 9.591 2.672 2.396 1.00 0.10 H new ATOM 0 HB3 ASN A 72 9.113 3.393 0.872 1.00 0.10 H new ATOM 0 HD21 ASN A 72 12.858 3.896 2.336 1.00 0.14 H new ATOM 0 HD22 ASN A 72 11.618 2.961 3.178 1.00 0.14 H new ATOM 1068 N ILE A 73 9.243 6.693 1.693 1.00 0.08 N ATOM 1069 CA ILE A 73 9.166 7.800 0.752 1.00 0.08 C ATOM 1070 C ILE A 73 10.368 7.772 -0.178 1.00 0.09 C ATOM 1071 O ILE A 73 11.493 8.068 0.223 1.00 0.11 O ATOM 1072 CB ILE A 73 9.075 9.191 1.422 1.00 0.08 C ATOM 1073 CG1 ILE A 73 7.748 9.369 2.156 1.00 0.08 C ATOM 1074 CG2 ILE A 73 9.218 10.277 0.371 1.00 0.09 C ATOM 1075 CD1 ILE A 73 7.648 10.681 2.904 1.00 0.10 C ATOM 0 H ILE A 73 10.051 6.717 2.315 1.00 0.08 H new ATOM 0 HA ILE A 73 8.238 7.658 0.198 1.00 0.08 H new ATOM 0 HB ILE A 73 9.883 9.267 2.150 1.00 0.08 H new ATOM 0 HG12 ILE A 73 6.932 9.306 1.436 1.00 0.08 H new ATOM 0 HG13 ILE A 73 7.617 8.547 2.860 1.00 0.08 H new ATOM 0 HG21 ILE A 73 9.153 11.255 0.847 1.00 0.09 H new ATOM 0 HG22 ILE A 73 10.183 10.178 -0.125 1.00 0.09 H new ATOM 0 HG23 ILE A 73 8.420 10.178 -0.365 1.00 0.09 H new ATOM 0 HD11 ILE A 73 6.681 10.743 3.403 1.00 0.10 H new ATOM 0 HD12 ILE A 73 8.444 10.738 3.647 1.00 0.10 H new ATOM 0 HD13 ILE A 73 7.748 11.509 2.202 1.00 0.10 H new ATOM 1087 N VAL A 74 10.117 7.397 -1.417 1.00 0.10 N ATOM 1088 CA VAL A 74 11.163 7.355 -2.430 1.00 0.13 C ATOM 1089 C VAL A 74 10.918 8.451 -3.441 1.00 0.15 C ATOM 1090 O VAL A 74 9.981 8.352 -4.227 1.00 0.15 O ATOM 1091 CB VAL A 74 11.198 6.008 -3.182 1.00 0.15 C ATOM 1092 CG1 VAL A 74 12.282 6.025 -4.246 1.00 0.18 C ATOM 1093 CG2 VAL A 74 11.409 4.847 -2.229 1.00 0.24 C ATOM 0 H VAL A 74 9.195 7.115 -1.751 1.00 0.10 H new ATOM 0 HA VAL A 74 12.116 7.487 -1.918 1.00 0.13 H new ATOM 0 HB VAL A 74 10.231 5.870 -3.666 1.00 0.15 H new ATOM 0 HG11 VAL A 74 12.295 5.068 -4.768 1.00 0.18 H new ATOM 0 HG12 VAL A 74 12.080 6.825 -4.959 1.00 0.18 H new ATOM 0 HG13 VAL A 74 13.251 6.195 -3.776 1.00 0.18 H new ATOM 0 HG21 VAL A 74 11.429 3.914 -2.791 1.00 0.24 H new ATOM 0 HG22 VAL A 74 12.356 4.974 -1.704 1.00 0.24 H new ATOM 0 HG23 VAL A 74 10.594 4.818 -1.505 1.00 0.24 H new ATOM 1103 N ASN A 75 11.724 9.511 -3.394 1.00 0.20 N ATOM 1104 CA ASN A 75 11.568 10.644 -4.314 1.00 0.25 C ATOM 1105 C ASN A 75 10.252 11.379 -4.024 1.00 0.20 C ATOM 1106 O ASN A 75 9.871 12.336 -4.697 1.00 0.25 O ATOM 1107 CB ASN A 75 11.612 10.097 -5.761 1.00 0.29 C ATOM 1108 CG ASN A 75 10.943 10.972 -6.801 1.00 0.33 C ATOM 1109 OD1 ASN A 75 9.623 10.872 -6.895 1.00 0.39 O flip ATOM 1110 ND2 ASN A 75 11.596 11.753 -7.489 1.00 0.31 N flip ATOM 0 H ASN A 75 12.492 9.612 -2.730 1.00 0.20 H new ATOM 0 HA ASN A 75 12.374 11.365 -4.181 1.00 0.25 H new ATOM 0 HB2 ASN A 75 12.654 9.953 -6.046 1.00 0.29 H new ATOM 0 HB3 ASN A 75 11.138 9.115 -5.776 1.00 0.29 H new ATOM 0 HD21 ASN A 75 12.610 11.799 -7.386 1.00 0.31 H new ATOM 0 HD22 ASN A 75 11.124 12.356 -8.163 1.00 0.31 H new ATOM 1117 N GLY A 76 9.620 11.005 -2.929 1.00 0.13 N ATOM 1118 CA GLY A 76 8.297 11.503 -2.652 1.00 0.10 C ATOM 1119 C GLY A 76 7.213 10.641 -3.278 1.00 0.09 C ATOM 1120 O GLY A 76 6.068 11.056 -3.365 1.00 0.11 O ATOM 0 H GLY A 76 9.998 10.367 -2.229 1.00 0.13 H new ATOM 0 HA2 GLY A 76 8.146 11.546 -1.573 1.00 0.10 H new ATOM 0 HA3 GLY A 76 8.209 12.523 -3.027 1.00 0.10 H new ATOM 1124 N ASN A 77 7.570 9.433 -3.694 1.00 0.09 N ATOM 1125 CA ASN A 77 6.622 8.510 -4.317 1.00 0.10 C ATOM 1126 C ASN A 77 5.972 7.618 -3.274 1.00 0.09 C ATOM 1127 O ASN A 77 5.726 6.449 -3.544 1.00 0.10 O ATOM 1128 CB ASN A 77 7.309 7.641 -5.370 1.00 0.14 C ATOM 1129 CG ASN A 77 7.636 8.396 -6.640 1.00 0.23 C ATOM 1130 OD1 ASN A 77 6.951 9.348 -7.008 1.00 0.38 O ATOM 1131 ND2 ASN A 77 8.686 7.972 -7.321 1.00 0.36 N ATOM 0 H ASN A 77 8.517 9.064 -3.611 1.00 0.09 H new ATOM 0 HA ASN A 77 5.854 9.112 -4.803 1.00 0.10 H new ATOM 0 HB2 ASN A 77 8.228 7.231 -4.951 1.00 0.14 H new ATOM 0 HB3 ASN A 77 6.664 6.796 -5.612 1.00 0.14 H new ATOM 0 HD21 ASN A 77 8.955 8.439 -8.187 1.00 0.36 H new ATOM 0 HD22 ASN A 77 9.228 7.178 -6.980 1.00 0.36 H new ATOM 1138 N GLY A 78 5.702 8.202 -2.102 1.00 0.07 N ATOM 1139 CA GLY A 78 5.310 7.457 -0.896 1.00 0.07 C ATOM 1140 C GLY A 78 4.689 6.100 -1.154 1.00 0.06 C ATOM 1141 O GLY A 78 3.598 5.990 -1.718 1.00 0.08 O ATOM 0 H GLY A 78 5.749 9.211 -1.960 1.00 0.07 H new ATOM 0 HA2 GLY A 78 6.191 7.323 -0.268 1.00 0.07 H new ATOM 0 HA3 GLY A 78 4.603 8.061 -0.328 1.00 0.07 H new ATOM 1145 N TYR A 79 5.396 5.077 -0.718 1.00 0.06 N ATOM 1146 CA TYR A 79 5.013 3.702 -0.977 1.00 0.05 C ATOM 1147 C TYR A 79 4.175 3.158 0.152 1.00 0.06 C ATOM 1148 O TYR A 79 4.459 3.380 1.333 1.00 0.06 O ATOM 1149 CB TYR A 79 6.244 2.817 -1.196 1.00 0.06 C ATOM 1150 CG TYR A 79 6.902 3.026 -2.542 1.00 0.07 C ATOM 1151 CD1 TYR A 79 6.917 2.019 -3.499 1.00 0.09 C ATOM 1152 CD2 TYR A 79 7.499 4.238 -2.864 1.00 0.11 C ATOM 1153 CE1 TYR A 79 7.501 2.208 -4.721 1.00 0.13 C ATOM 1154 CE2 TYR A 79 8.088 4.441 -4.091 1.00 0.15 C ATOM 1155 CZ TYR A 79 8.087 3.422 -5.022 1.00 0.15 C ATOM 1156 OH TYR A 79 8.670 3.616 -6.253 1.00 0.19 O ATOM 0 H TYR A 79 6.253 5.175 -0.174 1.00 0.06 H new ATOM 0 HA TYR A 79 4.417 3.691 -1.890 1.00 0.05 H new ATOM 0 HB2 TYR A 79 6.971 3.018 -0.409 1.00 0.06 H new ATOM 0 HB3 TYR A 79 5.952 1.771 -1.101 1.00 0.06 H new ATOM 0 HD1 TYR A 79 6.458 1.068 -3.273 1.00 0.09 H new ATOM 0 HD2 TYR A 79 7.501 5.037 -2.137 1.00 0.11 H new ATOM 0 HE1 TYR A 79 7.504 1.410 -5.449 1.00 0.13 H new ATOM 0 HE2 TYR A 79 8.547 5.390 -4.324 1.00 0.15 H new ATOM 0 HH TYR A 79 9.035 4.524 -6.303 1.00 0.19 H new ATOM 1166 N TYR A 80 3.141 2.457 -0.236 1.00 0.07 N ATOM 1167 CA TYR A 80 2.205 1.878 0.688 1.00 0.07 C ATOM 1168 C TYR A 80 2.131 0.387 0.465 1.00 0.09 C ATOM 1169 O TYR A 80 2.086 -0.070 -0.670 1.00 0.13 O ATOM 1170 CB TYR A 80 0.827 2.488 0.474 1.00 0.07 C ATOM 1171 CG TYR A 80 0.659 3.876 1.036 1.00 0.07 C ATOM 1172 CD1 TYR A 80 1.158 4.968 0.345 1.00 0.09 C ATOM 1173 CD2 TYR A 80 0.028 4.099 2.257 1.00 0.09 C ATOM 1174 CE1 TYR A 80 1.041 6.244 0.848 1.00 0.11 C ATOM 1175 CE2 TYR A 80 -0.100 5.378 2.764 1.00 0.11 C ATOM 1176 CZ TYR A 80 0.288 6.418 2.085 1.00 0.11 C ATOM 1177 OH TYR A 80 0.302 7.719 2.556 1.00 0.16 O ATOM 0 H TYR A 80 2.924 2.271 -1.215 1.00 0.07 H new ATOM 0 HA TYR A 80 2.536 2.079 1.707 1.00 0.07 H new ATOM 0 HB2 TYR A 80 0.619 2.516 -0.596 1.00 0.07 H new ATOM 0 HB3 TYR A 80 0.081 1.835 0.927 1.00 0.07 H new ATOM 0 HD1 TYR A 80 1.648 4.816 -0.605 1.00 0.09 H new ATOM 0 HD2 TYR A 80 -0.366 3.262 2.815 1.00 0.09 H new ATOM 0 HE1 TYR A 80 1.491 7.087 0.344 1.00 0.11 H new ATOM 0 HE2 TYR A 80 -0.531 5.517 3.744 1.00 0.11 H new ATOM 0 HH TYR A 80 -0.037 8.322 1.862 1.00 0.16 H new ATOM 1187 N ASN A 81 2.110 -0.373 1.534 1.00 0.10 N ATOM 1188 CA ASN A 81 1.954 -1.811 1.396 1.00 0.14 C ATOM 1189 C ASN A 81 0.506 -2.166 1.563 1.00 0.08 C ATOM 1190 O ASN A 81 -0.189 -1.606 2.405 1.00 0.11 O ATOM 1191 CB ASN A 81 2.768 -2.607 2.418 1.00 0.32 C ATOM 1192 CG ASN A 81 4.257 -2.506 2.216 1.00 0.60 C ATOM 1193 OD1 ASN A 81 4.729 -2.225 1.126 1.00 1.56 O ATOM 1194 ND2 ASN A 81 5.010 -2.759 3.271 1.00 0.33 N ATOM 0 H ASN A 81 2.197 -0.034 2.492 1.00 0.10 H new ATOM 0 HA ASN A 81 2.323 -2.075 0.405 1.00 0.14 H new ATOM 0 HB2 ASN A 81 2.521 -2.255 3.420 1.00 0.32 H new ATOM 0 HB3 ASN A 81 2.473 -3.655 2.367 1.00 0.32 H new ATOM 0 HD21 ASN A 81 6.026 -2.723 3.193 1.00 0.33 H new ATOM 0 HD22 ASN A 81 4.575 -2.990 4.164 1.00 0.33 H new ATOM 1201 N LEU A 82 0.059 -3.092 0.763 1.00 0.06 N ATOM 1202 CA LEU A 82 -1.287 -3.579 0.861 1.00 0.06 C ATOM 1203 C LEU A 82 -1.238 -4.953 1.488 1.00 0.06 C ATOM 1204 O LEU A 82 -0.451 -5.811 1.086 1.00 0.07 O ATOM 1205 CB LEU A 82 -1.914 -3.647 -0.524 1.00 0.08 C ATOM 1206 CG LEU A 82 -3.378 -3.195 -0.628 1.00 0.11 C ATOM 1207 CD1 LEU A 82 -4.187 -4.187 -1.448 1.00 0.19 C ATOM 1208 CD2 LEU A 82 -4.006 -3.010 0.747 1.00 0.08 C ATOM 0 H LEU A 82 0.615 -3.529 0.028 1.00 0.06 H new ATOM 0 HA LEU A 82 -1.894 -2.912 1.473 1.00 0.06 H new ATOM 0 HB2 LEU A 82 -1.318 -3.035 -1.201 1.00 0.08 H new ATOM 0 HB3 LEU A 82 -1.847 -4.675 -0.881 1.00 0.08 H new ATOM 0 HG LEU A 82 -3.388 -2.229 -1.133 1.00 0.11 H new ATOM 0 HD11 LEU A 82 -5.222 -3.849 -1.510 1.00 0.19 H new ATOM 0 HD12 LEU A 82 -3.767 -4.257 -2.451 1.00 0.19 H new ATOM 0 HD13 LEU A 82 -4.153 -5.166 -0.971 1.00 0.19 H new ATOM 0 HD21 LEU A 82 -5.042 -2.690 0.634 1.00 0.08 H new ATOM 0 HD22 LEU A 82 -3.975 -3.954 1.291 1.00 0.08 H new ATOM 0 HD23 LEU A 82 -3.451 -2.253 1.302 1.00 0.08 H new ATOM 1220 N TYR A 83 -2.038 -5.125 2.500 1.00 0.06 N ATOM 1221 CA TYR A 83 -2.067 -6.339 3.275 1.00 0.06 C ATOM 1222 C TYR A 83 -3.461 -6.913 3.291 1.00 0.06 C ATOM 1223 O TYR A 83 -4.439 -6.222 3.007 1.00 0.05 O ATOM 1224 CB TYR A 83 -1.621 -6.037 4.706 1.00 0.06 C ATOM 1225 CG TYR A 83 -0.180 -5.623 4.816 1.00 0.09 C ATOM 1226 CD1 TYR A 83 0.846 -6.530 4.577 1.00 0.11 C ATOM 1227 CD2 TYR A 83 0.158 -4.332 5.161 1.00 0.11 C ATOM 1228 CE1 TYR A 83 2.168 -6.150 4.678 1.00 0.14 C ATOM 1229 CE2 TYR A 83 1.473 -3.946 5.266 1.00 0.15 C ATOM 1230 CZ TYR A 83 2.478 -4.863 5.012 1.00 0.16 C ATOM 1231 OH TYR A 83 3.791 -4.460 5.115 1.00 0.19 O ATOM 0 H TYR A 83 -2.700 -4.417 2.818 1.00 0.06 H new ATOM 0 HA TYR A 83 -1.391 -7.066 2.825 1.00 0.06 H new ATOM 0 HB2 TYR A 83 -2.249 -5.245 5.113 1.00 0.06 H new ATOM 0 HB3 TYR A 83 -1.784 -6.921 5.322 1.00 0.06 H new ATOM 0 HD1 TYR A 83 0.604 -7.548 4.308 1.00 0.11 H new ATOM 0 HD2 TYR A 83 -0.624 -3.612 5.352 1.00 0.11 H new ATOM 0 HE1 TYR A 83 2.954 -6.867 4.494 1.00 0.14 H new ATOM 0 HE2 TYR A 83 1.721 -2.933 5.545 1.00 0.15 H new ATOM 0 HH TYR A 83 4.344 -4.987 4.501 1.00 0.19 H new ATOM 1241 N LYS A 84 -3.534 -8.183 3.595 1.00 0.07 N ATOM 1242 CA LYS A 84 -4.789 -8.851 3.804 1.00 0.08 C ATOM 1243 C LYS A 84 -5.299 -8.506 5.191 1.00 0.08 C ATOM 1244 O LYS A 84 -4.531 -7.999 6.000 1.00 0.08 O ATOM 1245 CB LYS A 84 -4.569 -10.351 3.657 1.00 0.09 C ATOM 1246 CG LYS A 84 -4.255 -10.761 2.240 1.00 0.10 C ATOM 1247 CD LYS A 84 -4.048 -12.261 2.119 1.00 0.11 C ATOM 1248 CE LYS A 84 -4.077 -12.704 0.676 1.00 0.17 C ATOM 1249 NZ LYS A 84 -4.050 -14.183 0.539 1.00 0.57 N1+ ATOM 0 H LYS A 84 -2.718 -8.785 3.705 1.00 0.07 H new ATOM 0 HA LYS A 84 -5.531 -8.532 3.072 1.00 0.08 H new ATOM 0 HB2 LYS A 84 -3.751 -10.659 4.309 1.00 0.09 H new ATOM 0 HB3 LYS A 84 -5.461 -10.879 3.994 1.00 0.09 H new ATOM 0 HG2 LYS A 84 -5.069 -10.452 1.584 1.00 0.10 H new ATOM 0 HG3 LYS A 84 -3.358 -10.242 1.902 1.00 0.10 H new ATOM 0 HD2 LYS A 84 -3.093 -12.536 2.567 1.00 0.11 H new ATOM 0 HD3 LYS A 84 -4.824 -12.784 2.678 1.00 0.11 H new ATOM 0 HE2 LYS A 84 -4.975 -12.313 0.196 1.00 0.17 H new ATOM 0 HE3 LYS A 84 -3.223 -12.277 0.150 1.00 0.17 H new ATOM 0 HZ1 LYS A 84 -4.071 -14.439 -0.469 1.00 0.57 H new ATOM 0 HZ2 LYS A 84 -3.181 -14.556 0.973 1.00 0.57 H new ATOM 0 HZ3 LYS A 84 -4.878 -14.591 1.017 1.00 0.57 H new ATOM 1263 N PRO A 85 -6.579 -8.759 5.497 1.00 0.08 N ATOM 1264 CA PRO A 85 -7.121 -8.522 6.837 1.00 0.09 C ATOM 1265 C PRO A 85 -6.347 -9.273 7.899 1.00 0.10 C ATOM 1266 O PRO A 85 -6.408 -8.950 9.086 1.00 0.12 O ATOM 1267 CB PRO A 85 -8.537 -9.066 6.787 1.00 0.10 C ATOM 1268 CG PRO A 85 -8.879 -9.222 5.345 1.00 0.11 C ATOM 1269 CD PRO A 85 -7.590 -9.263 4.562 1.00 0.10 C ATOM 0 HA PRO A 85 -7.067 -7.464 7.093 1.00 0.09 H new ATOM 0 HB2 PRO A 85 -8.604 -10.021 7.307 1.00 0.10 H new ATOM 0 HB3 PRO A 85 -9.232 -8.385 7.279 1.00 0.10 H new ATOM 0 HG2 PRO A 85 -9.451 -10.136 5.186 1.00 0.11 H new ATOM 0 HG3 PRO A 85 -9.503 -8.393 5.009 1.00 0.11 H new ATOM 0 HD2 PRO A 85 -7.357 -10.276 4.233 1.00 0.10 H new ATOM 0 HD3 PRO A 85 -7.648 -8.643 3.668 1.00 0.10 H new ATOM 1277 N ASP A 86 -5.625 -10.282 7.458 1.00 0.11 N ATOM 1278 CA ASP A 86 -4.844 -11.101 8.324 1.00 0.13 C ATOM 1279 C ASP A 86 -3.417 -10.588 8.388 1.00 0.11 C ATOM 1280 O ASP A 86 -2.584 -11.139 9.097 1.00 0.16 O ATOM 1281 CB ASP A 86 -4.870 -12.527 7.814 1.00 0.20 C ATOM 1282 CG ASP A 86 -4.779 -12.612 6.309 1.00 1.25 C ATOM 1283 OD1 ASP A 86 -3.654 -12.611 5.781 1.00 1.85 O ATOM 1284 OD2 ASP A 86 -5.836 -12.675 5.645 1.00 1.93 O1- ATOM 0 H ASP A 86 -5.572 -10.549 6.475 1.00 0.11 H new ATOM 0 HA ASP A 86 -5.262 -11.069 9.330 1.00 0.13 H new ATOM 0 HB2 ASP A 86 -4.042 -13.081 8.255 1.00 0.20 H new ATOM 0 HB3 ASP A 86 -5.789 -13.010 8.146 1.00 0.20 H new ATOM 1289 N GLY A 87 -3.152 -9.524 7.638 1.00 0.09 N ATOM 1290 CA GLY A 87 -1.852 -8.886 7.653 1.00 0.10 C ATOM 1291 C GLY A 87 -0.926 -9.401 6.569 1.00 0.10 C ATOM 1292 O GLY A 87 0.187 -8.907 6.415 1.00 0.11 O ATOM 0 H GLY A 87 -3.828 -9.088 7.011 1.00 0.09 H new ATOM 0 HA2 GLY A 87 -1.980 -7.810 7.533 1.00 0.10 H new ATOM 0 HA3 GLY A 87 -1.387 -9.045 8.626 1.00 0.10 H new ATOM 1296 N THR A 88 -1.380 -10.370 5.794 1.00 0.10 N ATOM 1297 CA THR A 88 -0.553 -10.944 4.751 1.00 0.10 C ATOM 1298 C THR A 88 -0.187 -9.916 3.682 1.00 0.08 C ATOM 1299 O THR A 88 -1.061 -9.282 3.089 1.00 0.09 O ATOM 1300 CB THR A 88 -1.261 -12.132 4.104 1.00 0.13 C ATOM 1301 OG1 THR A 88 -1.226 -13.265 4.978 1.00 0.17 O ATOM 1302 CG2 THR A 88 -0.636 -12.469 2.769 1.00 0.13 C ATOM 0 H THR A 88 -2.314 -10.774 5.868 1.00 0.10 H new ATOM 0 HA THR A 88 0.371 -11.282 5.221 1.00 0.10 H new ATOM 0 HB THR A 88 -2.302 -11.859 3.929 1.00 0.13 H new ATOM 0 HG1 THR A 88 -2.079 -13.337 5.455 1.00 0.17 H new ATOM 0 HG21 THR A 88 -1.157 -13.318 2.327 1.00 0.13 H new ATOM 0 HG22 THR A 88 -0.714 -11.609 2.103 1.00 0.13 H new ATOM 0 HG23 THR A 88 0.414 -12.723 2.913 1.00 0.13 H new ATOM 1310 N TYR A 89 1.116 -9.742 3.469 1.00 0.08 N ATOM 1311 CA TYR A 89 1.623 -8.870 2.417 1.00 0.08 C ATOM 1312 C TYR A 89 1.120 -9.274 1.046 1.00 0.08 C ATOM 1313 O TYR A 89 1.249 -10.422 0.615 1.00 0.11 O ATOM 1314 CB TYR A 89 3.149 -8.877 2.436 1.00 0.09 C ATOM 1315 CG TYR A 89 3.786 -8.029 1.355 1.00 0.09 C ATOM 1316 CD1 TYR A 89 4.289 -8.606 0.192 1.00 0.11 C ATOM 1317 CD2 TYR A 89 3.885 -6.650 1.500 1.00 0.12 C ATOM 1318 CE1 TYR A 89 4.873 -7.829 -0.790 1.00 0.14 C ATOM 1319 CE2 TYR A 89 4.466 -5.870 0.521 1.00 0.15 C ATOM 1320 CZ TYR A 89 4.952 -6.484 -0.640 1.00 0.16 C ATOM 1321 OH TYR A 89 5.541 -5.686 -1.595 1.00 0.20 O ATOM 0 H TYR A 89 1.844 -10.199 4.018 1.00 0.08 H new ATOM 0 HA TYR A 89 1.253 -7.864 2.614 1.00 0.08 H new ATOM 0 HB2 TYR A 89 3.491 -8.523 3.409 1.00 0.09 H new ATOM 0 HB3 TYR A 89 3.498 -9.904 2.330 1.00 0.09 H new ATOM 0 HD1 TYR A 89 4.222 -9.675 0.056 1.00 0.11 H new ATOM 0 HD2 TYR A 89 3.501 -6.181 2.394 1.00 0.12 H new ATOM 0 HE1 TYR A 89 5.268 -8.295 -1.681 1.00 0.14 H new ATOM 0 HE2 TYR A 89 4.545 -4.800 0.648 1.00 0.15 H new ATOM 0 HH TYR A 89 5.759 -4.814 -1.204 1.00 0.20 H new ATOM 1331 N LEU A 90 0.538 -8.297 0.388 1.00 0.07 N ATOM 1332 CA LEU A 90 0.056 -8.430 -0.964 1.00 0.07 C ATOM 1333 C LEU A 90 1.031 -7.768 -1.929 1.00 0.06 C ATOM 1334 O LEU A 90 1.579 -8.419 -2.816 1.00 0.08 O ATOM 1335 CB LEU A 90 -1.308 -7.769 -1.042 1.00 0.08 C ATOM 1336 CG LEU A 90 -2.357 -8.382 -0.120 1.00 0.09 C ATOM 1337 CD1 LEU A 90 -3.561 -7.472 -0.021 1.00 0.12 C ATOM 1338 CD2 LEU A 90 -2.767 -9.754 -0.615 1.00 0.12 C ATOM 0 H LEU A 90 0.385 -7.371 0.787 1.00 0.07 H new ATOM 0 HA LEU A 90 -0.027 -9.481 -1.240 1.00 0.07 H new ATOM 0 HB2 LEU A 90 -1.201 -6.712 -0.799 1.00 0.08 H new ATOM 0 HB3 LEU A 90 -1.667 -7.825 -2.070 1.00 0.08 H new ATOM 0 HG LEU A 90 -1.922 -8.494 0.873 1.00 0.09 H new ATOM 0 HD11 LEU A 90 -4.303 -7.921 0.640 1.00 0.12 H new ATOM 0 HD12 LEU A 90 -3.255 -6.506 0.380 1.00 0.12 H new ATOM 0 HD13 LEU A 90 -3.994 -7.333 -1.011 1.00 0.12 H new ATOM 0 HD21 LEU A 90 -3.516 -10.174 0.056 1.00 0.12 H new ATOM 0 HD22 LEU A 90 -3.186 -9.669 -1.618 1.00 0.12 H new ATOM 0 HD23 LEU A 90 -1.895 -10.407 -0.640 1.00 0.12 H new ATOM 1350 N PHE A 91 1.253 -6.471 -1.736 1.00 0.06 N ATOM 1351 CA PHE A 91 2.223 -5.729 -2.545 1.00 0.06 C ATOM 1352 C PHE A 91 2.561 -4.380 -1.944 1.00 0.05 C ATOM 1353 O PHE A 91 1.966 -3.947 -0.958 1.00 0.07 O ATOM 1354 CB PHE A 91 1.731 -5.501 -3.976 1.00 0.07 C ATOM 1355 CG PHE A 91 0.348 -4.934 -4.096 1.00 0.08 C ATOM 1356 CD1 PHE A 91 -0.727 -5.763 -4.364 1.00 0.12 C ATOM 1357 CD2 PHE A 91 0.120 -3.569 -3.955 1.00 0.08 C ATOM 1358 CE1 PHE A 91 -1.996 -5.248 -4.487 1.00 0.15 C ATOM 1359 CE2 PHE A 91 -1.143 -3.056 -4.077 1.00 0.10 C ATOM 1360 CZ PHE A 91 -2.203 -3.892 -4.344 1.00 0.13 C ATOM 0 H PHE A 91 0.777 -5.911 -1.029 1.00 0.06 H new ATOM 0 HA PHE A 91 3.116 -6.354 -2.561 1.00 0.06 H new ATOM 0 HB2 PHE A 91 2.426 -4.829 -4.479 1.00 0.07 H new ATOM 0 HB3 PHE A 91 1.764 -6.451 -4.510 1.00 0.07 H new ATOM 0 HD1 PHE A 91 -0.568 -6.825 -4.478 1.00 0.12 H new ATOM 0 HD2 PHE A 91 0.948 -2.907 -3.747 1.00 0.08 H new ATOM 0 HE1 PHE A 91 -2.829 -5.904 -4.695 1.00 0.15 H new ATOM 0 HE2 PHE A 91 -1.308 -1.995 -3.964 1.00 0.10 H new ATOM 0 HZ PHE A 91 -3.199 -3.485 -4.442 1.00 0.13 H new ATOM 1370 N THR A 92 3.531 -3.736 -2.568 1.00 0.05 N ATOM 1371 CA THR A 92 3.907 -2.375 -2.256 1.00 0.05 C ATOM 1372 C THR A 92 3.526 -1.482 -3.419 1.00 0.05 C ATOM 1373 O THR A 92 3.970 -1.693 -4.541 1.00 0.09 O ATOM 1374 CB THR A 92 5.413 -2.241 -2.016 1.00 0.08 C ATOM 1375 OG1 THR A 92 5.845 -3.108 -0.957 1.00 0.14 O ATOM 1376 CG2 THR A 92 5.757 -0.797 -1.699 1.00 0.09 C ATOM 0 H THR A 92 4.086 -4.153 -3.316 1.00 0.05 H new ATOM 0 HA THR A 92 3.386 -2.084 -1.344 1.00 0.05 H new ATOM 0 HB THR A 92 5.937 -2.539 -2.924 1.00 0.08 H new ATOM 0 HG1 THR A 92 5.226 -3.034 -0.201 1.00 0.14 H new ATOM 0 HG21 THR A 92 6.830 -0.707 -1.529 1.00 0.09 H new ATOM 0 HG22 THR A 92 5.468 -0.162 -2.536 1.00 0.09 H new ATOM 0 HG23 THR A 92 5.220 -0.483 -0.804 1.00 0.09 H new ATOM 1384 N LEU A 93 2.708 -0.496 -3.160 1.00 0.05 N ATOM 1385 CA LEU A 93 2.230 0.370 -4.205 1.00 0.05 C ATOM 1386 C LEU A 93 2.813 1.761 -4.056 1.00 0.06 C ATOM 1387 O LEU A 93 3.358 2.121 -3.013 1.00 0.06 O ATOM 1388 CB LEU A 93 0.716 0.413 -4.175 1.00 0.05 C ATOM 1389 CG LEU A 93 0.126 1.184 -3.007 1.00 0.05 C ATOM 1390 CD1 LEU A 93 -0.236 2.612 -3.419 1.00 0.06 C ATOM 1391 CD2 LEU A 93 -1.073 0.439 -2.470 1.00 0.06 C ATOM 0 H LEU A 93 2.357 -0.272 -2.229 1.00 0.05 H new ATOM 0 HA LEU A 93 2.553 -0.023 -5.169 1.00 0.05 H new ATOM 0 HB2 LEU A 93 0.360 0.859 -5.104 1.00 0.05 H new ATOM 0 HB3 LEU A 93 0.338 -0.609 -4.147 1.00 0.05 H new ATOM 0 HG LEU A 93 0.871 1.262 -2.215 1.00 0.05 H new ATOM 0 HD11 LEU A 93 -0.656 3.142 -2.564 1.00 0.06 H new ATOM 0 HD12 LEU A 93 0.660 3.130 -3.762 1.00 0.06 H new ATOM 0 HD13 LEU A 93 -0.970 2.583 -4.225 1.00 0.06 H new ATOM 0 HD21 LEU A 93 -1.498 0.990 -1.631 1.00 0.06 H new ATOM 0 HD22 LEU A 93 -1.822 0.340 -3.256 1.00 0.06 H new ATOM 0 HD23 LEU A 93 -0.766 -0.551 -2.134 1.00 0.06 H new ATOM 1403 N ASN A 94 2.680 2.522 -5.110 1.00 0.06 N ATOM 1404 CA ASN A 94 3.108 3.900 -5.150 1.00 0.08 C ATOM 1405 C ASN A 94 1.864 4.753 -5.073 1.00 0.09 C ATOM 1406 O ASN A 94 0.937 4.544 -5.835 1.00 0.15 O ATOM 1407 CB ASN A 94 3.824 4.161 -6.477 1.00 0.09 C ATOM 1408 CG ASN A 94 4.537 5.498 -6.545 1.00 0.19 C ATOM 1409 OD1 ASN A 94 4.097 6.491 -5.969 1.00 1.15 O ATOM 1410 ND2 ASN A 94 5.646 5.531 -7.267 1.00 0.87 N ATOM 0 H ASN A 94 2.263 2.198 -5.983 1.00 0.06 H new ATOM 0 HA ASN A 94 3.787 4.128 -4.329 1.00 0.08 H new ATOM 0 HB2 ASN A 94 4.549 3.366 -6.648 1.00 0.09 H new ATOM 0 HB3 ASN A 94 3.096 4.108 -7.287 1.00 0.09 H new ATOM 0 HD21 ASN A 94 6.168 6.402 -7.360 1.00 0.87 H new ATOM 0 HD22 ASN A 94 5.979 4.685 -7.730 1.00 0.87 H new ATOM 1417 N CYS A 95 1.818 5.683 -4.151 1.00 0.07 N ATOM 1418 CA CYS A 95 0.650 6.517 -4.009 1.00 0.07 C ATOM 1419 C CYS A 95 0.641 7.548 -5.118 1.00 0.08 C ATOM 1420 O CYS A 95 -0.390 7.824 -5.720 1.00 0.10 O ATOM 1421 CB CYS A 95 0.662 7.208 -2.649 1.00 0.09 C ATOM 1422 SG CYS A 95 1.803 8.597 -2.522 1.00 0.18 S ATOM 0 H CYS A 95 2.571 5.881 -3.491 1.00 0.07 H new ATOM 0 HA CYS A 95 -0.248 5.903 -4.076 1.00 0.07 H new ATOM 0 HB2 CYS A 95 -0.345 7.561 -2.427 1.00 0.09 H new ATOM 0 HB3 CYS A 95 0.918 6.474 -1.885 1.00 0.09 H new ATOM 0 HG CYS A 95 2.421 8.548 -1.379 1.00 0.18 H new ATOM 1428 N LYS A 96 1.823 8.056 -5.424 1.00 0.09 N ATOM 1429 CA LYS A 96 1.972 9.176 -6.321 1.00 0.10 C ATOM 1430 C LYS A 96 1.650 8.784 -7.747 1.00 0.11 C ATOM 1431 O LYS A 96 1.188 9.604 -8.544 1.00 0.17 O ATOM 1432 CB LYS A 96 3.387 9.727 -6.208 1.00 0.10 C ATOM 1433 CG LYS A 96 3.579 10.577 -4.986 1.00 0.11 C ATOM 1434 CD LYS A 96 3.148 12.002 -5.227 1.00 0.18 C ATOM 1435 CE LYS A 96 3.966 12.926 -4.368 1.00 0.22 C ATOM 1436 NZ LYS A 96 3.682 14.358 -4.644 1.00 0.31 N1+ ATOM 0 H LYS A 96 2.704 7.699 -5.054 1.00 0.09 H new ATOM 0 HA LYS A 96 1.264 9.954 -6.037 1.00 0.10 H new ATOM 0 HB2 LYS A 96 4.095 8.898 -6.185 1.00 0.10 H new ATOM 0 HB3 LYS A 96 3.615 10.317 -7.096 1.00 0.10 H new ATOM 0 HG2 LYS A 96 3.007 10.159 -4.158 1.00 0.11 H new ATOM 0 HG3 LYS A 96 4.628 10.559 -4.691 1.00 0.11 H new ATOM 0 HD2 LYS A 96 3.275 12.259 -6.279 1.00 0.18 H new ATOM 0 HD3 LYS A 96 2.089 12.117 -4.997 1.00 0.18 H new ATOM 0 HE2 LYS A 96 3.764 12.715 -3.318 1.00 0.22 H new ATOM 0 HE3 LYS A 96 5.025 12.730 -4.535 1.00 0.22 H new ATOM 0 HZ1 LYS A 96 4.270 14.954 -4.027 1.00 0.31 H new ATOM 0 HZ2 LYS A 96 3.899 14.569 -5.639 1.00 0.31 H new ATOM 0 HZ3 LYS A 96 2.678 14.555 -4.459 1.00 0.31 H new ATOM 1450 N THR A 97 1.871 7.521 -8.058 1.00 0.11 N ATOM 1451 CA THR A 97 1.643 7.035 -9.397 1.00 0.11 C ATOM 1452 C THR A 97 0.537 5.987 -9.417 1.00 0.11 C ATOM 1453 O THR A 97 -0.072 5.730 -10.457 1.00 0.12 O ATOM 1454 CB THR A 97 2.940 6.453 -9.976 1.00 0.12 C ATOM 1455 OG1 THR A 97 3.220 5.176 -9.390 1.00 0.11 O ATOM 1456 CG2 THR A 97 4.098 7.397 -9.688 1.00 0.15 C ATOM 0 H THR A 97 2.207 6.818 -7.400 1.00 0.11 H new ATOM 0 HA THR A 97 1.324 7.874 -10.015 1.00 0.11 H new ATOM 0 HB THR A 97 2.817 6.334 -11.052 1.00 0.12 H new ATOM 0 HG1 THR A 97 4.088 4.853 -9.710 1.00 0.11 H new ATOM 0 HG21 THR A 97 5.017 6.981 -10.100 1.00 0.15 H new ATOM 0 HG22 THR A 97 3.900 8.366 -10.147 1.00 0.15 H new ATOM 0 HG23 THR A 97 4.207 7.521 -8.611 1.00 0.15 H new ATOM 1464 N GLY A 98 0.270 5.392 -8.253 1.00 0.10 N ATOM 1465 CA GLY A 98 -0.738 4.363 -8.155 1.00 0.10 C ATOM 1466 C GLY A 98 -0.246 3.047 -8.718 1.00 0.10 C ATOM 1467 O GLY A 98 -1.029 2.129 -8.967 1.00 0.13 O ATOM 0 H GLY A 98 0.741 5.611 -7.375 1.00 0.10 H new ATOM 0 HA2 GLY A 98 -1.022 4.229 -7.111 1.00 0.10 H new ATOM 0 HA3 GLY A 98 -1.633 4.677 -8.692 1.00 0.10 H new ATOM 1471 N TYR A 99 1.061 2.968 -8.933 1.00 0.10 N ATOM 1472 CA TYR A 99 1.704 1.753 -9.366 1.00 0.12 C ATOM 1473 C TYR A 99 1.750 0.777 -8.205 1.00 0.09 C ATOM 1474 O TYR A 99 1.576 1.173 -7.059 1.00 0.09 O ATOM 1475 CB TYR A 99 3.121 2.080 -9.832 1.00 0.18 C ATOM 1476 CG TYR A 99 3.660 1.125 -10.861 1.00 0.33 C ATOM 1477 CD1 TYR A 99 3.252 1.187 -12.184 1.00 0.43 C ATOM 1478 CD2 TYR A 99 4.581 0.160 -10.498 1.00 0.48 C ATOM 1479 CE1 TYR A 99 3.752 0.307 -13.121 1.00 0.60 C ATOM 1480 CE2 TYR A 99 5.088 -0.726 -11.427 1.00 0.64 C ATOM 1481 CZ TYR A 99 4.635 -0.624 -12.778 1.00 0.69 C ATOM 1482 OH TYR A 99 5.172 -1.527 -13.670 1.00 0.85 O ATOM 0 H TYR A 99 1.700 3.753 -8.809 1.00 0.10 H new ATOM 0 HA TYR A 99 1.149 1.304 -10.190 1.00 0.12 H new ATOM 0 HB2 TYR A 99 3.133 3.089 -10.245 1.00 0.18 H new ATOM 0 HB3 TYR A 99 3.786 2.081 -8.968 1.00 0.18 H new ATOM 0 HD1 TYR A 99 2.533 1.934 -12.485 1.00 0.43 H new ATOM 0 HD2 TYR A 99 4.909 0.098 -9.471 1.00 0.48 H new ATOM 0 HE1 TYR A 99 3.421 0.376 -14.147 1.00 0.60 H new ATOM 0 HE2 TYR A 99 5.809 -1.477 -11.140 1.00 0.64 H new ATOM 0 HH TYR A 99 5.799 -2.117 -13.201 1.00 0.85 H new ATOM 1492 N PHE A 100 1.977 -0.483 -8.488 1.00 0.10 N ATOM 1493 CA PHE A 100 2.131 -1.466 -7.437 1.00 0.09 C ATOM 1494 C PHE A 100 3.119 -2.537 -7.828 1.00 0.10 C ATOM 1495 O PHE A 100 3.146 -3.007 -8.964 1.00 0.13 O ATOM 1496 CB PHE A 100 0.787 -2.067 -7.022 1.00 0.10 C ATOM 1497 CG PHE A 100 -0.061 -2.543 -8.165 1.00 0.13 C ATOM 1498 CD1 PHE A 100 -0.928 -1.680 -8.813 1.00 0.13 C ATOM 1499 CD2 PHE A 100 0.018 -3.856 -8.591 1.00 0.17 C ATOM 1500 CE1 PHE A 100 -1.703 -2.122 -9.869 1.00 0.16 C ATOM 1501 CE2 PHE A 100 -0.753 -4.305 -9.644 1.00 0.20 C ATOM 1502 CZ PHE A 100 -1.642 -3.410 -10.276 1.00 0.20 C ATOM 0 H PHE A 100 2.059 -0.854 -9.435 1.00 0.10 H new ATOM 0 HA PHE A 100 2.534 -0.949 -6.566 1.00 0.09 H new ATOM 0 HB2 PHE A 100 0.970 -2.904 -6.349 1.00 0.10 H new ATOM 0 HB3 PHE A 100 0.228 -1.320 -6.458 1.00 0.10 H new ATOM 0 HD1 PHE A 100 -1.000 -0.652 -8.491 1.00 0.13 H new ATOM 0 HD2 PHE A 100 0.691 -4.539 -8.094 1.00 0.17 H new ATOM 0 HE1 PHE A 100 -2.363 -1.432 -10.374 1.00 0.16 H new ATOM 0 HE2 PHE A 100 -0.677 -5.329 -9.980 1.00 0.20 H new ATOM 0 HZ PHE A 100 -2.272 -3.753 -11.083 1.00 0.20 H new ATOM 1512 N VAL A 101 3.940 -2.896 -6.866 1.00 0.08 N ATOM 1513 CA VAL A 101 5.043 -3.802 -7.079 1.00 0.09 C ATOM 1514 C VAL A 101 4.778 -5.111 -6.350 1.00 0.10 C ATOM 1515 O VAL A 101 4.254 -5.116 -5.238 1.00 0.12 O ATOM 1516 CB VAL A 101 6.372 -3.177 -6.577 1.00 0.10 C ATOM 1517 CG1 VAL A 101 6.372 -1.670 -6.779 1.00 0.12 C ATOM 1518 CG2 VAL A 101 6.642 -3.524 -5.123 1.00 0.10 C ATOM 0 H VAL A 101 3.859 -2.563 -5.905 1.00 0.08 H new ATOM 0 HA VAL A 101 5.135 -3.993 -8.148 1.00 0.09 H new ATOM 0 HB VAL A 101 7.179 -3.605 -7.172 1.00 0.10 H new ATOM 0 HG11 VAL A 101 7.314 -1.255 -6.420 1.00 0.12 H new ATOM 0 HG12 VAL A 101 6.257 -1.445 -7.839 1.00 0.12 H new ATOM 0 HG13 VAL A 101 5.545 -1.228 -6.223 1.00 0.12 H new ATOM 0 HG21 VAL A 101 7.581 -3.068 -4.809 1.00 0.10 H new ATOM 0 HG22 VAL A 101 5.830 -3.147 -4.502 1.00 0.10 H new ATOM 0 HG23 VAL A 101 6.709 -4.606 -5.014 1.00 0.10 H new ATOM 1528 N GLY A 102 5.124 -6.210 -6.979 1.00 0.11 N ATOM 1529 CA GLY A 102 4.922 -7.499 -6.355 1.00 0.16 C ATOM 1530 C GLY A 102 6.197 -8.021 -5.739 1.00 0.23 C ATOM 1531 O GLY A 102 7.148 -7.266 -5.539 1.00 0.49 O ATOM 0 H GLY A 102 5.541 -6.240 -7.909 1.00 0.11 H new ATOM 0 HA2 GLY A 102 4.153 -7.416 -5.587 1.00 0.16 H new ATOM 0 HA3 GLY A 102 4.557 -8.210 -7.096 1.00 0.16 H new