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= -2.02 K(o=-3.1,f=-11!) USER MOD Set 1.2: A 97 THR OG1 : rot -160:sc= -1.03 USER MOD Set 2.1: A 24 SER OG : rot -106:sc= 1.5 USER MOD Set 2.2: A 28 TYR OH : rot -173:sc= 1.26 USER MOD Set 2.3: A 81 ASN : amide:sc= -2.96 K(o=2.5,f=0.46!) USER MOD Set 2.4: A 83 TYR OH : rot 30:sc= 0.451 USER MOD Set 2.5: A 89 TYR OH : rot 176:sc= 1.21 USER MOD Set 2.6: A 92 THR OG1 : rot -170:sc= 1.04 USER MOD Set 3.1: A 20 GLN : amide:sc= -1.03 X(o=-1,f=-0.76) USER MOD Set 3.2: A 88 THR OG1 : rot 180:sc= 0 USER MOD Set 4.1: A 75 ASN :FLIP amide:sc= -0.715 F(o=-2.5,f=-0.77) USER MOD Set 4.2: A 77 ASN : amide:sc= -0.0563 K(o=-0.77,f=-1.8) USER MOD Set 5.1: A 29 ASN : amide:sc= -16.3! C(o=-18!,f=-19!) USER MOD Set 5.2: A 72 ASN : amide:sc= -2.12 K(o=-18,f=-20) USER MOD Set 6.1: A 9 ASN :FLIP amide:sc= 0.48 F(o=-2.1,f=1.1) USER MOD Set 6.2: A 66 TYR OH : rot -109:sc= 0.665 USER MOD Single : A 10 MET CE :methyl -113:sc= -0.0993 (180deg=-1.15) USER MOD Single : A 13 SER OG : rot 180:sc= -0.222 USER MOD Single : A 14 SER OG : rot 180:sc= 0.0183 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.208 K(o=-0.21,f=-0.71) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.418 X(o=-0.42,f=-0.045) USER MOD Single : A 38 ASN : amide:sc= -0.0848 K(o=-0.085,f=-1.1) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN :FLIP amide:sc=-0.000199 F(o=-1.8,f=-0.0002) USER MOD Single : A 54 THR OG1 : rot 82:sc= 0.015 USER MOD Single : A 55 SER OG : rot -71:sc= -0.635 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 GLN : amide:sc= 0.00627 X(o=0.0063,f=0) USER MOD Single : A 79 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 TYR OH : rot 38:sc= -0.952! USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 95 CYS SG : rot -137:sc= -3.27! 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 -9.395 6.312 -0.263 1.00 0.30 N ATOM 107 CA VAL A 8 -7.968 6.247 0.062 1.00 0.24 C ATOM 108 C VAL A 8 -7.731 6.110 1.571 1.00 0.19 C ATOM 109 O VAL A 8 -7.607 7.104 2.288 1.00 0.28 O ATOM 110 CB VAL A 8 -7.201 7.479 -0.449 1.00 0.32 C ATOM 111 CG1 VAL A 8 -5.708 7.331 -0.194 1.00 0.31 C ATOM 112 CG2 VAL A 8 -7.477 7.718 -1.927 1.00 0.45 C ATOM 0 HA VAL A 8 -7.590 5.358 -0.444 1.00 0.24 H new ATOM 0 HB VAL A 8 -7.555 8.349 0.104 1.00 0.32 H new ATOM 0 HG11 VAL A 8 -5.186 8.214 -0.564 1.00 0.31 H new ATOM 0 HG12 VAL A 8 -5.530 7.226 0.876 1.00 0.31 H new ATOM 0 HG13 VAL A 8 -5.336 6.447 -0.712 1.00 0.31 H new ATOM 0 HG21 VAL A 8 -6.923 8.594 -2.263 1.00 0.45 H new ATOM 0 HG22 VAL A 8 -7.162 6.847 -2.501 1.00 0.45 H new ATOM 0 HG23 VAL A 8 -8.544 7.884 -2.076 1.00 0.45 H new ATOM 122 N ASN A 9 -7.661 4.880 2.044 1.00 0.15 N ATOM 123 CA ASN A 9 -7.435 4.616 3.458 1.00 0.22 C ATOM 124 C ASN A 9 -6.754 3.272 3.658 1.00 0.16 C ATOM 125 O ASN A 9 -6.351 2.634 2.693 1.00 0.15 O ATOM 126 CB ASN A 9 -8.747 4.694 4.250 1.00 0.41 C ATOM 127 CG ASN A 9 -9.958 4.145 3.512 1.00 0.42 C ATOM 128 OD1 ASN A 9 -10.290 2.887 3.734 1.00 1.41 O flip ATOM 129 ND2 ASN A 9 -10.614 4.864 2.765 1.00 0.96 N flip ATOM 0 H ASN A 9 -7.757 4.043 1.469 1.00 0.15 H new ATOM 0 HA ASN A 9 -6.769 5.389 3.841 1.00 0.22 H new ATOM 0 HB2 ASN A 9 -8.627 4.146 5.184 1.00 0.41 H new ATOM 0 HB3 ASN A 9 -8.938 5.734 4.513 1.00 0.41 H new ATOM 0 HD21 ASN A 9 -10.333 5.833 2.613 1.00 0.96 H new ATOM 0 HD22 ASN A 9 -11.441 4.493 2.296 1.00 0.96 H new ATOM 136 N MET A 10 -6.589 2.860 4.910 1.00 0.15 N ATOM 137 CA MET A 10 -5.978 1.567 5.208 1.00 0.12 C ATOM 138 C MET A 10 -7.024 0.460 5.224 1.00 0.08 C ATOM 139 O MET A 10 -6.713 -0.724 5.168 1.00 0.09 O ATOM 140 CB MET A 10 -5.194 1.626 6.513 1.00 0.18 C ATOM 141 CG MET A 10 -3.892 2.413 6.391 1.00 0.39 C ATOM 142 SD MET A 10 -4.133 4.195 6.269 1.00 0.89 S ATOM 143 CE MET A 10 -2.481 4.706 5.800 1.00 0.24 C ATOM 0 H MET A 10 -6.867 3.397 5.731 1.00 0.15 H new ATOM 0 HA MET A 10 -5.270 1.331 4.413 1.00 0.12 H new ATOM 0 HB2 MET A 10 -5.816 2.081 7.284 1.00 0.18 H new ATOM 0 HB3 MET A 10 -4.969 0.611 6.842 1.00 0.18 H new ATOM 0 HG2 MET A 10 -3.265 2.198 7.257 1.00 0.39 H new ATOM 0 HG3 MET A 10 -3.350 2.067 5.511 1.00 0.39 H new ATOM 0 HE1 MET A 10 -2.036 5.286 6.609 1.00 0.24 H new ATOM 0 HE2 MET A 10 -1.869 3.825 5.606 1.00 0.24 H new ATOM 0 HE3 MET A 10 -2.531 5.318 4.900 1.00 0.24 H new ATOM 153 N GLY A 11 -8.250 0.913 5.315 1.00 0.10 N ATOM 154 CA GLY A 11 -9.467 0.117 5.125 1.00 0.10 C ATOM 155 C GLY A 11 -9.778 -0.883 6.221 1.00 0.08 C ATOM 156 O GLY A 11 -10.941 -1.063 6.569 1.00 0.10 O ATOM 0 H GLY A 11 -8.450 1.889 5.533 1.00 0.10 H new ATOM 0 HA2 GLY A 11 -10.313 0.798 5.029 1.00 0.10 H new ATOM 0 HA3 GLY A 11 -9.383 -0.421 4.181 1.00 0.10 H new ATOM 160 N LEU A 12 -8.772 -1.503 6.789 1.00 0.07 N ATOM 161 CA LEU A 12 -8.933 -2.267 7.999 1.00 0.07 C ATOM 162 C LEU A 12 -8.013 -1.723 9.063 1.00 0.08 C ATOM 163 O LEU A 12 -7.187 -0.844 8.805 1.00 0.09 O ATOM 164 CB LEU A 12 -8.677 -3.750 7.773 1.00 0.08 C ATOM 165 CG LEU A 12 -9.566 -4.449 6.740 1.00 0.08 C ATOM 166 CD1 LEU A 12 -9.219 -5.918 6.673 1.00 0.09 C ATOM 167 CD2 LEU A 12 -11.052 -4.285 7.032 1.00 0.11 C ATOM 0 H LEU A 12 -7.819 -1.491 6.424 1.00 0.07 H new ATOM 0 HA LEU A 12 -9.968 -2.170 8.328 1.00 0.07 H new ATOM 0 HB2 LEU A 12 -7.638 -3.874 7.468 1.00 0.08 H new ATOM 0 HB3 LEU A 12 -8.793 -4.265 8.727 1.00 0.08 H new ATOM 0 HG LEU A 12 -9.373 -3.972 5.779 1.00 0.08 H new ATOM 0 HD11 LEU A 12 -9.855 -6.409 5.936 1.00 0.09 H new ATOM 0 HD12 LEU A 12 -8.174 -6.032 6.384 1.00 0.09 H new ATOM 0 HD13 LEU A 12 -9.377 -6.374 7.650 1.00 0.09 H new ATOM 0 HD21 LEU A 12 -11.632 -4.801 6.267 1.00 0.11 H new ATOM 0 HD22 LEU A 12 -11.280 -4.711 8.009 1.00 0.11 H new ATOM 0 HD23 LEU A 12 -11.309 -3.226 7.029 1.00 0.11 H new ATOM 179 N SER A 13 -8.171 -2.239 10.252 1.00 0.10 N ATOM 180 CA SER A 13 -7.322 -1.884 11.358 1.00 0.12 C ATOM 181 C SER A 13 -6.209 -2.910 11.518 1.00 0.13 C ATOM 182 O SER A 13 -6.463 -4.081 11.804 1.00 0.16 O ATOM 183 CB SER A 13 -8.184 -1.777 12.611 1.00 0.15 C ATOM 184 OG SER A 13 -7.438 -1.990 13.798 1.00 1.20 O ATOM 0 H SER A 13 -8.895 -2.920 10.482 1.00 0.10 H new ATOM 0 HA SER A 13 -6.842 -0.922 11.179 1.00 0.12 H new ATOM 0 HB2 SER A 13 -8.647 -0.791 12.648 1.00 0.15 H new ATOM 0 HB3 SER A 13 -8.992 -2.507 12.557 1.00 0.15 H new ATOM 0 HG SER A 13 -8.030 -1.911 14.575 1.00 1.20 H new ATOM 190 N SER A 14 -4.972 -2.465 11.322 1.00 0.13 N ATOM 191 CA SER A 14 -3.809 -3.327 11.473 1.00 0.14 C ATOM 192 C SER A 14 -3.425 -3.460 12.946 1.00 0.17 C ATOM 193 O SER A 14 -2.280 -3.760 13.286 1.00 0.19 O ATOM 194 CB SER A 14 -2.639 -2.778 10.651 1.00 0.16 C ATOM 195 OG SER A 14 -2.457 -1.389 10.879 1.00 0.20 O ATOM 0 H SER A 14 -4.750 -1.505 11.056 1.00 0.13 H new ATOM 0 HA SER A 14 -4.058 -4.321 11.101 1.00 0.14 H new ATOM 0 HB2 SER A 14 -1.726 -3.314 10.910 1.00 0.16 H new ATOM 0 HB3 SER A 14 -2.822 -2.954 9.591 1.00 0.16 H new ATOM 0 HG SER A 14 -1.703 -1.066 10.343 1.00 0.20 H new ATOM 201 N ALA A 15 -4.398 -3.240 13.813 1.00 0.21 N ATOM 202 CA ALA A 15 -4.201 -3.368 15.241 1.00 0.26 C ATOM 203 C ALA A 15 -4.428 -4.808 15.687 1.00 0.28 C ATOM 204 O ALA A 15 -5.557 -5.298 15.680 1.00 0.35 O ATOM 205 CB ALA A 15 -5.137 -2.420 15.973 1.00 0.32 C ATOM 0 H ALA A 15 -5.344 -2.968 13.545 1.00 0.21 H new ATOM 0 HA ALA A 15 -3.172 -3.102 15.484 1.00 0.26 H new ATOM 0 HB1 ALA A 15 -4.987 -2.518 17.048 1.00 0.32 H new ATOM 0 HB2 ALA A 15 -4.927 -1.394 15.669 1.00 0.32 H new ATOM 0 HB3 ALA A 15 -6.170 -2.666 15.727 1.00 0.32 H new ATOM 211 N GLY A 16 -3.349 -5.487 16.047 1.00 0.27 N ATOM 212 CA GLY A 16 -3.452 -6.862 16.501 1.00 0.31 C ATOM 213 C GLY A 16 -3.354 -7.854 15.360 1.00 0.26 C ATOM 214 O GLY A 16 -3.309 -9.067 15.578 1.00 0.31 O ATOM 0 H GLY A 16 -2.401 -5.111 16.033 1.00 0.27 H new ATOM 0 HA2 GLY A 16 -2.661 -7.064 17.224 1.00 0.31 H new ATOM 0 HA3 GLY A 16 -4.401 -7.001 17.020 1.00 0.31 H new ATOM 218 N VAL A 17 -3.333 -7.335 14.142 1.00 0.19 N ATOM 219 CA VAL A 17 -3.210 -8.152 12.955 1.00 0.15 C ATOM 220 C VAL A 17 -1.813 -8.707 12.820 1.00 0.15 C ATOM 221 O VAL A 17 -0.831 -8.092 13.247 1.00 0.18 O ATOM 222 CB VAL A 17 -3.558 -7.344 11.689 1.00 0.12 C ATOM 223 CG1 VAL A 17 -2.519 -6.276 11.431 1.00 0.12 C ATOM 224 CG2 VAL A 17 -3.678 -8.256 10.495 1.00 0.11 C ATOM 0 H VAL A 17 -3.401 -6.335 13.954 1.00 0.19 H new ATOM 0 HA VAL A 17 -3.914 -8.978 13.058 1.00 0.15 H new ATOM 0 HB VAL A 17 -4.519 -6.856 11.852 1.00 0.12 H new ATOM 0 HG11 VAL A 17 -2.785 -5.719 10.533 1.00 0.12 H new ATOM 0 HG12 VAL A 17 -2.478 -5.595 12.281 1.00 0.12 H new ATOM 0 HG13 VAL A 17 -1.544 -6.743 11.292 1.00 0.12 H new ATOM 0 HG21 VAL A 17 -3.924 -7.668 9.611 1.00 0.11 H new ATOM 0 HG22 VAL A 17 -2.732 -8.773 10.335 1.00 0.11 H new ATOM 0 HG23 VAL A 17 -4.465 -8.988 10.674 1.00 0.11 H new ATOM 234 N ALA A 18 -1.730 -9.876 12.233 1.00 0.14 N ATOM 235 CA ALA A 18 -0.454 -10.472 11.970 1.00 0.14 C ATOM 236 C ALA A 18 0.028 -10.066 10.591 1.00 0.13 C ATOM 237 O ALA A 18 0.048 -10.857 9.649 1.00 0.13 O ATOM 238 CB ALA A 18 -0.552 -11.974 12.111 1.00 0.16 C ATOM 0 H ALA A 18 -2.532 -10.429 11.931 1.00 0.14 H new ATOM 0 HA ALA A 18 0.277 -10.117 12.696 1.00 0.14 H new ATOM 0 HB1 ALA A 18 0.421 -12.423 11.910 1.00 0.16 H new ATOM 0 HB2 ALA A 18 -0.865 -12.225 13.125 1.00 0.16 H new ATOM 0 HB3 ALA A 18 -1.283 -12.359 11.400 1.00 0.16 H new ATOM 244 N VAL A 19 0.457 -8.826 10.508 1.00 0.12 N ATOM 245 CA VAL A 19 0.859 -8.232 9.248 1.00 0.11 C ATOM 246 C VAL A 19 2.316 -8.513 8.924 1.00 0.11 C ATOM 247 O VAL A 19 3.192 -8.407 9.784 1.00 0.12 O ATOM 248 CB VAL A 19 0.567 -6.713 9.229 1.00 0.11 C ATOM 249 CG1 VAL A 19 0.808 -6.098 10.587 1.00 0.12 C ATOM 250 CG2 VAL A 19 1.402 -6.006 8.184 1.00 0.11 C ATOM 0 H VAL A 19 0.538 -8.200 11.309 1.00 0.12 H new ATOM 0 HA VAL A 19 0.261 -8.702 8.467 1.00 0.11 H new ATOM 0 HB VAL A 19 -0.485 -6.588 8.971 1.00 0.11 H new ATOM 0 HG11 VAL A 19 0.595 -5.030 10.546 1.00 0.12 H new ATOM 0 HG12 VAL A 19 0.155 -6.570 11.321 1.00 0.12 H new ATOM 0 HG13 VAL A 19 1.848 -6.250 10.876 1.00 0.12 H new ATOM 0 HG21 VAL A 19 1.174 -4.940 8.196 1.00 0.11 H new ATOM 0 HG22 VAL A 19 2.460 -6.153 8.403 1.00 0.11 H new ATOM 0 HG23 VAL A 19 1.175 -6.415 7.199 1.00 0.11 H new ATOM 260 N GLN A 20 2.558 -8.894 7.673 1.00 0.09 N ATOM 261 CA GLN A 20 3.892 -9.208 7.227 1.00 0.10 C ATOM 262 C GLN A 20 4.608 -7.947 6.775 1.00 0.10 C ATOM 263 O GLN A 20 4.474 -7.524 5.636 1.00 0.11 O ATOM 264 CB GLN A 20 3.813 -10.199 6.070 1.00 0.11 C ATOM 265 CG GLN A 20 2.937 -11.405 6.360 1.00 0.13 C ATOM 266 CD GLN A 20 2.959 -12.431 5.252 1.00 0.24 C ATOM 267 OE1 GLN A 20 3.932 -12.551 4.509 1.00 0.66 O ATOM 268 NE2 GLN A 20 1.885 -13.191 5.149 1.00 0.48 N ATOM 0 H GLN A 20 1.839 -8.990 6.956 1.00 0.09 H new ATOM 0 HA GLN A 20 4.451 -9.648 8.052 1.00 0.10 H new ATOM 0 HB2 GLN A 20 3.429 -9.685 5.189 1.00 0.11 H new ATOM 0 HB3 GLN A 20 4.819 -10.541 5.827 1.00 0.11 H new ATOM 0 HG2 GLN A 20 3.268 -11.873 7.287 1.00 0.13 H new ATOM 0 HG3 GLN A 20 1.911 -11.072 6.519 1.00 0.13 H new ATOM 0 HE21 GLN A 20 1.101 -13.056 5.788 1.00 0.48 H new ATOM 0 HE22 GLN A 20 1.839 -13.914 4.431 1.00 0.48 H new ATOM 277 N ARG A 21 5.447 -7.407 7.643 1.00 0.10 N ATOM 278 CA ARG A 21 6.150 -6.173 7.343 1.00 0.12 C ATOM 279 C ARG A 21 7.490 -6.449 6.680 1.00 0.14 C ATOM 280 O ARG A 21 7.928 -5.705 5.802 1.00 0.16 O ATOM 281 CB ARG A 21 6.359 -5.382 8.623 1.00 0.13 C ATOM 282 CG ARG A 21 5.103 -5.265 9.461 1.00 0.16 C ATOM 283 CD ARG A 21 4.792 -3.815 9.763 1.00 0.33 C ATOM 284 NE ARG A 21 3.714 -3.662 10.739 1.00 0.40 N ATOM 285 CZ ARG A 21 2.792 -2.698 10.695 1.00 0.58 C ATOM 286 NH1 ARG A 21 2.733 -1.866 9.660 1.00 0.84 N1+ ATOM 287 NH2 ARG A 21 1.910 -2.581 11.678 1.00 0.62 N ATOM 0 H ARG A 21 5.657 -7.803 8.559 1.00 0.10 H new ATOM 0 HA ARG A 21 5.543 -5.593 6.647 1.00 0.12 H new ATOM 0 HB2 ARG A 21 7.140 -5.859 9.215 1.00 0.13 H new ATOM 0 HB3 ARG A 21 6.715 -4.383 8.372 1.00 0.13 H new ATOM 0 HG2 ARG A 21 4.264 -5.719 8.933 1.00 0.16 H new ATOM 0 HG3 ARG A 21 5.229 -5.816 10.393 1.00 0.16 H new ATOM 0 HD2 ARG A 21 5.690 -3.326 10.140 1.00 0.33 H new ATOM 0 HD3 ARG A 21 4.516 -3.307 8.839 1.00 0.33 H new ATOM 0 HE ARG A 21 3.663 -4.336 11.503 1.00 0.40 H new ATOM 0 HH11 ARG A 21 3.396 -1.961 8.891 1.00 0.84 H new ATOM 0 HH12 ARG A 21 2.025 -1.132 9.635 1.00 0.84 H new ATOM 0 HH21 ARG A 21 1.937 -3.227 12.467 1.00 0.62 H new ATOM 0 HH22 ARG A 21 1.205 -1.845 11.646 1.00 0.62 H new ATOM 301 N SER A 22 8.134 -7.529 7.097 1.00 0.18 N ATOM 302 CA SER A 22 9.415 -7.919 6.531 1.00 0.21 C ATOM 303 C SER A 22 9.243 -8.353 5.081 1.00 0.19 C ATOM 304 O SER A 22 10.201 -8.401 4.306 1.00 0.28 O ATOM 305 CB SER A 22 10.010 -9.052 7.350 1.00 0.28 C ATOM 306 OG SER A 22 10.078 -8.698 8.720 1.00 0.89 O ATOM 0 H SER A 22 7.789 -8.152 7.827 1.00 0.18 H new ATOM 0 HA SER A 22 10.091 -7.064 6.557 1.00 0.21 H new ATOM 0 HB2 SER A 22 9.404 -9.950 7.231 1.00 0.28 H new ATOM 0 HB3 SER A 22 11.008 -9.289 6.981 1.00 0.28 H new ATOM 0 HG SER A 22 10.462 -9.441 9.231 1.00 0.89 H new ATOM 312 N ALA A 23 8.001 -8.638 4.726 1.00 0.14 N ATOM 313 CA ALA A 23 7.654 -9.083 3.392 1.00 0.14 C ATOM 314 C ALA A 23 7.487 -7.899 2.446 1.00 0.13 C ATOM 315 O ALA A 23 7.325 -8.074 1.240 1.00 0.17 O ATOM 316 CB ALA A 23 6.381 -9.910 3.456 1.00 0.17 C ATOM 0 H ALA A 23 7.204 -8.566 5.359 1.00 0.14 H new ATOM 0 HA ALA A 23 8.463 -9.700 3.000 1.00 0.14 H new ATOM 0 HB1 ALA A 23 6.116 -10.247 2.454 1.00 0.17 H new ATOM 0 HB2 ALA A 23 6.541 -10.775 4.100 1.00 0.17 H new ATOM 0 HB3 ALA A 23 5.572 -9.302 3.860 1.00 0.17 H new ATOM 322 N SER A 24 7.534 -6.695 3.004 1.00 0.14 N ATOM 323 CA SER A 24 7.380 -5.481 2.219 1.00 0.15 C ATOM 324 C SER A 24 8.525 -5.320 1.233 1.00 0.15 C ATOM 325 O SER A 24 9.687 -5.573 1.554 1.00 0.26 O ATOM 326 CB SER A 24 7.305 -4.260 3.138 1.00 0.17 C ATOM 327 OG SER A 24 7.152 -3.058 2.398 1.00 0.21 O ATOM 0 H SER A 24 7.678 -6.536 4.001 1.00 0.14 H new ATOM 0 HA SER A 24 6.451 -5.560 1.655 1.00 0.15 H new ATOM 0 HB2 SER A 24 6.468 -4.373 3.827 1.00 0.17 H new ATOM 0 HB3 SER A 24 8.210 -4.203 3.743 1.00 0.17 H new ATOM 0 HG SER A 24 7.999 -2.564 2.397 1.00 0.21 H new ATOM 333 N ARG A 25 8.179 -4.902 0.026 1.00 0.12 N ATOM 334 CA ARG A 25 9.148 -4.687 -1.025 1.00 0.12 C ATOM 335 C ARG A 25 9.913 -3.394 -0.838 1.00 0.13 C ATOM 336 O ARG A 25 10.967 -3.196 -1.443 1.00 0.18 O ATOM 337 CB ARG A 25 8.454 -4.681 -2.375 1.00 0.17 C ATOM 338 CG ARG A 25 8.352 -6.056 -2.999 1.00 0.27 C ATOM 339 CD ARG A 25 9.714 -6.720 -3.071 1.00 0.41 C ATOM 340 NE ARG A 25 10.004 -7.505 -1.865 1.00 1.10 N ATOM 341 CZ ARG A 25 11.137 -7.429 -1.162 1.00 1.31 C ATOM 342 NH1 ARG A 25 12.104 -6.597 -1.525 1.00 1.30 N1+ ATOM 343 NH2 ARG A 25 11.301 -8.193 -0.091 1.00 2.10 N ATOM 0 H ARG A 25 7.217 -4.703 -0.248 1.00 0.12 H new ATOM 0 HA ARG A 25 9.866 -5.506 -0.980 1.00 0.12 H new ATOM 0 HB2 ARG A 25 7.453 -4.266 -2.260 1.00 0.17 H new ATOM 0 HB3 ARG A 25 8.996 -4.021 -3.052 1.00 0.17 H new ATOM 0 HG2 ARG A 25 7.671 -6.675 -2.415 1.00 0.27 H new ATOM 0 HG3 ARG A 25 7.929 -5.975 -4.000 1.00 0.27 H new ATOM 0 HD2 ARG A 25 9.756 -7.369 -3.946 1.00 0.41 H new ATOM 0 HD3 ARG A 25 10.483 -5.959 -3.202 1.00 0.41 H new ATOM 0 HE ARG A 25 9.289 -8.156 -1.540 1.00 1.10 H new ATOM 0 HH11 ARG A 25 11.987 -6.007 -2.349 1.00 1.30 H new ATOM 0 HH12 ARG A 25 12.965 -6.547 -0.981 1.00 1.30 H new ATOM 0 HH21 ARG A 25 10.563 -8.837 0.194 1.00 2.10 H new ATOM 0 HH22 ARG A 25 12.165 -8.137 0.448 1.00 2.10 H new ATOM 357 N VAL A 26 9.385 -2.515 -0.009 1.00 0.12 N ATOM 358 CA VAL A 26 9.997 -1.215 0.200 1.00 0.12 C ATOM 359 C VAL A 26 10.195 -0.983 1.693 1.00 0.13 C ATOM 360 O VAL A 26 9.462 -1.544 2.511 1.00 0.13 O ATOM 361 CB VAL A 26 9.138 -0.093 -0.431 1.00 0.12 C ATOM 362 CG1 VAL A 26 9.822 1.256 -0.305 1.00 0.11 C ATOM 363 CG2 VAL A 26 8.855 -0.403 -1.894 1.00 0.12 C ATOM 0 H VAL A 26 8.535 -2.676 0.531 1.00 0.12 H new ATOM 0 HA VAL A 26 10.970 -1.194 -0.292 1.00 0.12 H new ATOM 0 HB VAL A 26 8.193 -0.047 0.111 1.00 0.12 H new ATOM 0 HG11 VAL A 26 9.196 2.025 -0.757 1.00 0.11 H new ATOM 0 HG12 VAL A 26 9.978 1.488 0.749 1.00 0.11 H new ATOM 0 HG13 VAL A 26 10.784 1.225 -0.816 1.00 0.11 H new ATOM 0 HG21 VAL A 26 8.250 0.395 -2.325 1.00 0.12 H new ATOM 0 HG22 VAL A 26 9.796 -0.479 -2.439 1.00 0.12 H new ATOM 0 HG23 VAL A 26 8.316 -1.347 -1.968 1.00 0.12 H new ATOM 373 N ALA A 27 11.201 -0.187 2.042 1.00 0.13 N ATOM 374 CA ALA A 27 11.584 -0.007 3.434 1.00 0.13 C ATOM 375 C ALA A 27 10.577 0.805 4.232 1.00 0.12 C ATOM 376 O ALA A 27 10.148 1.875 3.832 1.00 0.11 O ATOM 377 CB ALA A 27 12.949 0.634 3.547 1.00 0.14 C ATOM 0 H ALA A 27 11.765 0.343 1.378 1.00 0.13 H new ATOM 0 HA ALA A 27 11.612 -1.009 3.863 1.00 0.13 H new ATOM 0 HB1 ALA A 27 13.208 0.756 4.599 1.00 0.14 H new ATOM 0 HB2 ALA A 27 13.690 -0.001 3.062 1.00 0.14 H new ATOM 0 HB3 ALA A 27 12.934 1.610 3.062 1.00 0.14 H new ATOM 383 N TYR A 28 10.272 0.274 5.386 1.00 0.13 N ATOM 384 CA TYR A 28 9.366 0.823 6.370 1.00 0.13 C ATOM 385 C TYR A 28 9.876 2.076 7.058 1.00 0.13 C ATOM 386 O TYR A 28 9.783 2.171 8.282 1.00 0.16 O ATOM 387 CB TYR A 28 9.014 -0.229 7.393 1.00 0.15 C ATOM 388 CG TYR A 28 7.620 -0.750 7.216 1.00 0.12 C ATOM 389 CD1 TYR A 28 6.529 -0.032 7.666 1.00 0.13 C ATOM 390 CD2 TYR A 28 7.403 -1.975 6.606 1.00 0.14 C ATOM 391 CE1 TYR A 28 5.249 -0.519 7.505 1.00 0.14 C ATOM 392 CE2 TYR A 28 6.132 -2.472 6.442 1.00 0.14 C ATOM 393 CZ TYR A 28 5.036 -1.685 6.886 1.00 0.14 C ATOM 394 OH TYR A 28 3.781 -2.224 6.725 1.00 0.16 O ATOM 0 H TYR A 28 10.675 -0.613 5.687 1.00 0.13 H new ATOM 0 HA TYR A 28 8.476 1.130 5.820 1.00 0.13 H new ATOM 0 HB2 TYR A 28 9.721 -1.056 7.319 1.00 0.15 H new ATOM 0 HB3 TYR A 28 9.118 0.191 8.393 1.00 0.15 H new ATOM 0 HD1 TYR A 28 6.680 0.922 8.150 1.00 0.13 H new ATOM 0 HD2 TYR A 28 8.247 -2.549 6.253 1.00 0.14 H new ATOM 0 HE1 TYR A 28 4.410 0.047 7.883 1.00 0.14 H new ATOM 0 HE2 TYR A 28 5.971 -3.438 5.986 1.00 0.14 H new ATOM 0 HH TYR A 28 3.858 -3.127 6.351 1.00 0.16 H new ATOM 404 N ASN A 29 10.427 3.018 6.308 1.00 0.13 N ATOM 405 CA ASN A 29 11.313 4.025 6.885 1.00 0.15 C ATOM 406 C ASN A 29 10.530 4.967 7.794 1.00 0.15 C ATOM 407 O ASN A 29 9.945 5.951 7.372 1.00 0.14 O ATOM 408 CB ASN A 29 12.017 4.847 5.776 1.00 0.15 C ATOM 409 CG ASN A 29 11.106 5.473 4.723 1.00 0.13 C ATOM 410 OD1 ASN A 29 11.579 5.930 3.685 1.00 0.13 O ATOM 411 ND2 ASN A 29 9.810 5.506 4.962 1.00 0.12 N ATOM 0 H ASN A 29 10.279 3.109 5.303 1.00 0.13 H new ATOM 0 HA ASN A 29 12.070 3.504 7.471 1.00 0.15 H new ATOM 0 HB2 ASN A 29 12.590 5.643 6.251 1.00 0.15 H new ATOM 0 HB3 ASN A 29 12.732 4.198 5.269 1.00 0.15 H new ATOM 0 HD21 ASN A 29 9.176 5.918 4.278 1.00 0.12 H new ATOM 0 HD22 ASN A 29 9.442 5.120 5.831 1.00 0.12 H new ATOM 418 N GLN A 30 10.543 4.651 9.077 1.00 0.18 N ATOM 419 CA GLN A 30 9.688 5.326 10.034 1.00 0.19 C ATOM 420 C GLN A 30 9.998 6.821 10.094 1.00 0.21 C ATOM 421 O GLN A 30 9.196 7.610 10.573 1.00 0.24 O ATOM 422 CB GLN A 30 9.818 4.688 11.411 1.00 0.23 C ATOM 423 CG GLN A 30 8.722 5.112 12.358 1.00 0.26 C ATOM 424 CD GLN A 30 7.356 4.634 11.933 1.00 0.26 C ATOM 425 OE1 GLN A 30 7.199 3.564 11.350 1.00 0.36 O ATOM 426 NE2 GLN A 30 6.368 5.454 12.198 1.00 0.29 N ATOM 0 H GLN A 30 11.139 3.928 9.480 1.00 0.18 H new ATOM 0 HA GLN A 30 8.656 5.215 9.701 1.00 0.19 H new ATOM 0 HB2 GLN A 30 9.802 3.603 11.307 1.00 0.23 H new ATOM 0 HB3 GLN A 30 10.785 4.953 11.839 1.00 0.23 H new ATOM 0 HG2 GLN A 30 8.941 4.727 13.354 1.00 0.26 H new ATOM 0 HG3 GLN A 30 8.714 6.200 12.431 1.00 0.26 H new ATOM 0 HE21 GLN A 30 6.550 6.332 12.685 1.00 0.29 H new ATOM 0 HE22 GLN A 30 5.417 5.214 11.917 1.00 0.29 H new ATOM 435 N SER A 31 11.146 7.206 9.563 1.00 0.20 N ATOM 436 CA SER A 31 11.533 8.608 9.507 1.00 0.21 C ATOM 437 C SER A 31 10.839 9.315 8.344 1.00 0.21 C ATOM 438 O SER A 31 10.559 10.508 8.422 1.00 0.30 O ATOM 439 CB SER A 31 13.048 8.738 9.377 1.00 0.23 C ATOM 440 OG SER A 31 13.709 8.063 10.437 1.00 1.11 O ATOM 0 H SER A 31 11.830 6.565 9.162 1.00 0.20 H new ATOM 0 HA SER A 31 11.220 9.085 10.436 1.00 0.21 H new ATOM 0 HB2 SER A 31 13.371 8.326 8.421 1.00 0.23 H new ATOM 0 HB3 SER A 31 13.328 9.791 9.381 1.00 0.23 H new ATOM 0 HG SER A 31 14.679 8.159 10.332 1.00 1.11 H new ATOM 446 N ALA A 32 10.554 8.581 7.267 1.00 0.15 N ATOM 447 CA ALA A 32 9.761 9.133 6.178 1.00 0.14 C ATOM 448 C ALA A 32 8.302 8.923 6.501 1.00 0.14 C ATOM 449 O ALA A 32 7.446 9.723 6.133 1.00 0.15 O ATOM 450 CB ALA A 32 10.102 8.500 4.828 1.00 0.12 C ATOM 0 H ALA A 32 10.857 7.617 7.130 1.00 0.15 H new ATOM 0 HA ALA A 32 9.988 10.195 6.087 1.00 0.14 H new ATOM 0 HB1 ALA A 32 9.483 8.947 4.050 1.00 0.12 H new ATOM 0 HB2 ALA A 32 11.153 8.674 4.600 1.00 0.12 H new ATOM 0 HB3 ALA A 32 9.913 7.427 4.871 1.00 0.12 H new ATOM 456 N ILE A 33 8.040 7.848 7.232 1.00 0.14 N ATOM 457 CA ILE A 33 6.695 7.506 7.655 1.00 0.16 C ATOM 458 C ILE A 33 6.164 8.558 8.613 1.00 0.19 C ATOM 459 O ILE A 33 5.019 8.994 8.521 1.00 0.22 O ATOM 460 CB ILE A 33 6.653 6.147 8.343 1.00 0.16 C ATOM 461 CG1 ILE A 33 6.991 5.036 7.357 1.00 0.14 C ATOM 462 CG2 ILE A 33 5.293 5.914 8.949 1.00 0.20 C ATOM 463 CD1 ILE A 33 7.053 3.679 8.004 1.00 0.15 C ATOM 0 H ILE A 33 8.755 7.192 7.546 1.00 0.14 H new ATOM 0 HA ILE A 33 6.073 7.465 6.761 1.00 0.16 H new ATOM 0 HB ILE A 33 7.398 6.138 9.138 1.00 0.16 H new ATOM 0 HG12 ILE A 33 6.244 5.021 6.564 1.00 0.14 H new ATOM 0 HG13 ILE A 33 7.950 5.253 6.887 1.00 0.14 H new ATOM 0 HG21 ILE A 33 5.275 4.940 9.438 1.00 0.20 H new ATOM 0 HG22 ILE A 33 5.083 6.692 9.683 1.00 0.20 H new ATOM 0 HG23 ILE A 33 4.536 5.941 8.165 1.00 0.20 H new ATOM 0 HD11 ILE A 33 7.298 2.928 7.252 1.00 0.15 H new ATOM 0 HD12 ILE A 33 7.820 3.680 8.779 1.00 0.15 H new ATOM 0 HD13 ILE A 33 6.087 3.444 8.450 1.00 0.15 H new ATOM 475 N ASP A 34 7.024 8.965 9.532 1.00 0.20 N ATOM 476 CA ASP A 34 6.689 9.982 10.507 1.00 0.24 C ATOM 477 C ASP A 34 6.780 11.347 9.850 1.00 0.25 C ATOM 478 O ASP A 34 6.272 12.350 10.350 1.00 0.29 O ATOM 479 CB ASP A 34 7.636 9.885 11.698 1.00 0.26 C ATOM 480 CG ASP A 34 7.342 10.909 12.776 1.00 0.78 C ATOM 481 OD1 ASP A 34 6.457 10.658 13.617 1.00 1.54 O ATOM 482 OD2 ASP A 34 7.996 11.975 12.788 1.00 1.41 O1- ATOM 0 H ASP A 34 7.972 8.599 9.621 1.00 0.20 H new ATOM 0 HA ASP A 34 5.672 9.833 10.869 1.00 0.24 H new ATOM 0 HB2 ASP A 34 7.569 8.885 12.127 1.00 0.26 H new ATOM 0 HB3 ASP A 34 8.661 10.015 11.351 1.00 0.26 H new ATOM 487 N ASP A 35 7.401 11.345 8.683 1.00 0.22 N ATOM 488 CA ASP A 35 7.497 12.518 7.827 1.00 0.24 C ATOM 489 C ASP A 35 6.197 12.651 7.034 1.00 0.24 C ATOM 490 O ASP A 35 6.129 13.339 6.015 1.00 0.25 O ATOM 491 CB ASP A 35 8.707 12.413 6.898 1.00 0.23 C ATOM 492 CG ASP A 35 9.092 13.729 6.251 1.00 0.29 C ATOM 493 OD1 ASP A 35 9.580 13.707 5.102 1.00 0.49 O ATOM 494 OD2 ASP A 35 8.929 14.790 6.890 1.00 0.48 O1- ATOM 0 H ASP A 35 7.859 10.519 8.297 1.00 0.22 H new ATOM 0 HA ASP A 35 7.639 13.410 8.437 1.00 0.24 H new ATOM 0 HB2 ASP A 35 9.558 12.034 7.464 1.00 0.23 H new ATOM 0 HB3 ASP A 35 8.493 11.683 6.117 1.00 0.23 H new ATOM 499 N SER A 36 5.195 11.907 7.511 1.00 0.25 N ATOM 500 CA SER A 36 3.865 11.767 6.917 1.00 0.27 C ATOM 501 C SER A 36 3.274 13.060 6.360 1.00 0.30 C ATOM 502 O SER A 36 2.387 13.012 5.507 1.00 0.37 O ATOM 503 CB SER A 36 2.926 11.199 7.975 1.00 0.35 C ATOM 504 OG SER A 36 3.008 11.950 9.176 1.00 1.47 O ATOM 0 H SER A 36 5.296 11.359 8.365 1.00 0.25 H new ATOM 0 HA SER A 36 3.975 11.103 6.060 1.00 0.27 H new ATOM 0 HB2 SER A 36 1.902 11.211 7.603 1.00 0.35 H new ATOM 0 HB3 SER A 36 3.181 10.158 8.173 1.00 0.35 H new ATOM 0 HG SER A 36 2.397 11.571 9.841 1.00 1.47 H new ATOM 510 N ASN A 37 3.743 14.205 6.831 1.00 0.29 N ATOM 511 CA ASN A 37 3.244 15.474 6.326 1.00 0.31 C ATOM 512 C ASN A 37 3.611 15.663 4.855 1.00 0.30 C ATOM 513 O ASN A 37 3.120 16.580 4.199 1.00 0.34 O ATOM 514 CB ASN A 37 3.757 16.655 7.162 1.00 0.34 C ATOM 515 CG ASN A 37 5.180 17.093 6.831 1.00 0.49 C ATOM 516 OD1 ASN A 37 5.493 18.281 6.898 1.00 0.97 O ATOM 517 ND2 ASN A 37 6.057 16.155 6.494 1.00 0.30 N ATOM 0 H ASN A 37 4.459 14.282 7.553 1.00 0.29 H new ATOM 0 HA ASN A 37 2.158 15.450 6.410 1.00 0.31 H new ATOM 0 HB2 ASN A 37 3.087 17.503 7.020 1.00 0.34 H new ATOM 0 HB3 ASN A 37 3.710 16.385 8.217 1.00 0.34 H new ATOM 0 HD21 ASN A 37 7.021 16.411 6.282 1.00 0.30 H new ATOM 0 HD22 ASN A 37 5.767 15.178 6.447 1.00 0.30 H new ATOM 524 N ASN A 38 4.485 14.794 4.350 1.00 0.26 N ATOM 525 CA ASN A 38 4.850 14.789 2.960 1.00 0.28 C ATOM 526 C ASN A 38 3.655 14.506 2.093 1.00 0.36 C ATOM 527 O ASN A 38 2.833 13.648 2.410 1.00 0.82 O ATOM 528 CB ASN A 38 5.886 13.710 2.707 1.00 0.21 C ATOM 529 CG ASN A 38 7.124 14.269 2.076 1.00 0.23 C ATOM 530 OD1 ASN A 38 7.253 14.327 0.856 1.00 0.25 O ATOM 531 ND2 ASN A 38 8.037 14.682 2.915 1.00 0.25 N ATOM 0 H ASN A 38 4.953 14.078 4.905 1.00 0.26 H new ATOM 0 HA ASN A 38 5.252 15.772 2.715 1.00 0.28 H new ATOM 0 HB2 ASN A 38 6.144 13.225 3.649 1.00 0.21 H new ATOM 0 HB3 ASN A 38 5.462 12.943 2.059 1.00 0.21 H new ATOM 0 HD21 ASN A 38 8.910 15.077 2.565 1.00 0.25 H new ATOM 0 HD22 ASN A 38 7.876 14.610 3.920 1.00 0.25 H new ATOM 538 N SER A 39 3.569 15.201 0.980 1.00 0.29 N ATOM 539 CA SER A 39 2.597 14.848 -0.021 1.00 0.31 C ATOM 540 C SER A 39 3.061 13.585 -0.726 1.00 0.21 C ATOM 541 O SER A 39 2.376 13.079 -1.611 1.00 0.21 O ATOM 542 CB SER A 39 2.414 15.963 -1.028 1.00 0.43 C ATOM 543 OG SER A 39 2.420 17.229 -0.388 1.00 1.39 O ATOM 0 H SER A 39 4.155 16.004 0.750 1.00 0.29 H new ATOM 0 HA SER A 39 1.636 14.680 0.464 1.00 0.31 H new ATOM 0 HB2 SER A 39 3.211 15.923 -1.770 1.00 0.43 H new ATOM 0 HB3 SER A 39 1.474 15.825 -1.562 1.00 0.43 H new ATOM 0 HG SER A 39 2.302 17.935 -1.058 1.00 1.39 H new ATOM 549 N ALA A 40 4.236 13.067 -0.320 1.00 0.15 N ATOM 550 CA ALA A 40 4.697 11.790 -0.805 1.00 0.12 C ATOM 551 C ALA A 40 3.718 10.717 -0.382 1.00 0.11 C ATOM 552 O ALA A 40 3.679 9.652 -0.949 1.00 0.14 O ATOM 553 CB ALA A 40 6.094 11.486 -0.285 1.00 0.10 C ATOM 0 H ALA A 40 4.866 13.524 0.339 1.00 0.15 H new ATOM 0 HA ALA A 40 4.752 11.816 -1.893 1.00 0.12 H new ATOM 0 HB1 ALA A 40 6.421 10.518 -0.664 1.00 0.10 H new ATOM 0 HB2 ALA A 40 6.784 12.259 -0.622 1.00 0.10 H new ATOM 0 HB3 ALA A 40 6.080 11.463 0.805 1.00 0.10 H new ATOM 559 N TRP A 41 2.909 11.030 0.610 1.00 0.10 N ATOM 560 CA TRP A 41 1.958 10.076 1.140 1.00 0.10 C ATOM 561 C TRP A 41 0.565 10.271 0.552 1.00 0.12 C ATOM 562 O TRP A 41 -0.308 9.417 0.718 1.00 0.15 O ATOM 563 CB TRP A 41 1.903 10.209 2.647 1.00 0.10 C ATOM 564 CG TRP A 41 3.215 9.943 3.313 1.00 0.10 C ATOM 565 CD1 TRP A 41 4.043 10.874 3.861 1.00 0.12 C ATOM 566 CD2 TRP A 41 3.865 8.676 3.491 1.00 0.09 C ATOM 567 NE1 TRP A 41 5.142 10.267 4.400 1.00 0.12 N ATOM 568 CE2 TRP A 41 5.059 8.921 4.181 1.00 0.10 C ATOM 569 CE3 TRP A 41 3.555 7.357 3.151 1.00 0.11 C ATOM 570 CZ2 TRP A 41 5.936 7.906 4.537 1.00 0.10 C ATOM 571 CZ3 TRP A 41 4.433 6.352 3.512 1.00 0.13 C ATOM 572 CH2 TRP A 41 5.606 6.634 4.202 1.00 0.12 C ATOM 0 H TRP A 41 2.892 11.942 1.067 1.00 0.10 H new ATOM 0 HA TRP A 41 2.293 9.077 0.862 1.00 0.10 H new ATOM 0 HB2 TRP A 41 1.570 11.215 2.904 1.00 0.10 H new ATOM 0 HB3 TRP A 41 1.158 9.517 3.039 1.00 0.10 H new ATOM 0 HD1 TRP A 41 3.858 11.938 3.869 1.00 0.12 H new ATOM 0 HE1 TRP A 41 5.902 10.742 4.887 1.00 0.12 H new ATOM 0 HE3 TRP A 41 2.646 7.127 2.616 1.00 0.11 H new ATOM 0 HZ2 TRP A 41 6.853 8.122 5.065 1.00 0.10 H new ATOM 0 HZ3 TRP A 41 4.203 5.329 3.253 1.00 0.13 H new ATOM 0 HH2 TRP A 41 6.267 5.825 4.476 1.00 0.12 H new ATOM 583 N ASP A 42 0.354 11.391 -0.125 1.00 0.11 N ATOM 584 CA ASP A 42 -0.926 11.655 -0.764 1.00 0.14 C ATOM 585 C ASP A 42 -0.920 11.069 -2.158 1.00 0.15 C ATOM 586 O ASP A 42 -0.260 11.580 -3.065 1.00 0.21 O ATOM 587 CB ASP A 42 -1.233 13.148 -0.827 1.00 0.21 C ATOM 588 CG ASP A 42 -2.551 13.426 -1.530 1.00 0.33 C ATOM 589 OD1 ASP A 42 -3.592 12.894 -1.091 1.00 0.50 O ATOM 590 OD2 ASP A 42 -2.555 14.185 -2.524 1.00 0.41 O1- ATOM 0 H ASP A 42 1.049 12.128 -0.245 1.00 0.11 H new ATOM 0 HA ASP A 42 -1.707 11.186 -0.165 1.00 0.14 H new ATOM 0 HB2 ASP A 42 -1.268 13.554 0.184 1.00 0.21 H new ATOM 0 HB3 ASP A 42 -0.427 13.663 -1.350 1.00 0.21 H new ATOM 595 N PHE A 43 -1.657 9.976 -2.293 1.00 0.11 N ATOM 596 CA PHE A 43 -1.715 9.219 -3.534 1.00 0.10 C ATOM 597 C PHE A 43 -2.158 10.101 -4.708 1.00 0.12 C ATOM 598 O PHE A 43 -1.389 10.365 -5.632 1.00 0.14 O ATOM 599 CB PHE A 43 -2.753 8.099 -3.429 1.00 0.09 C ATOM 600 CG PHE A 43 -2.497 7.009 -2.444 1.00 0.08 C ATOM 601 CD1 PHE A 43 -2.259 7.266 -1.110 1.00 0.10 C ATOM 602 CD2 PHE A 43 -2.506 5.701 -2.881 1.00 0.07 C ATOM 603 CE1 PHE A 43 -2.022 6.231 -0.232 1.00 0.11 C ATOM 604 CE2 PHE A 43 -2.274 4.670 -2.014 1.00 0.09 C ATOM 605 CZ PHE A 43 -2.028 4.929 -0.689 1.00 0.06 C ATOM 0 H PHE A 43 -2.232 9.589 -1.544 1.00 0.11 H new ATOM 0 HA PHE A 43 -0.713 8.826 -3.703 1.00 0.10 H new ATOM 0 HB2 PHE A 43 -3.713 8.553 -3.185 1.00 0.09 H new ATOM 0 HB3 PHE A 43 -2.857 7.644 -4.414 1.00 0.09 H new ATOM 0 HD1 PHE A 43 -2.258 8.285 -0.751 1.00 0.10 H new ATOM 0 HD2 PHE A 43 -2.699 5.488 -3.922 1.00 0.07 H new ATOM 0 HE1 PHE A 43 -1.832 6.438 0.811 1.00 0.11 H new ATOM 0 HE2 PHE A 43 -2.284 3.651 -2.372 1.00 0.09 H new ATOM 0 HZ PHE A 43 -1.839 4.115 -0.005 1.00 0.06 H new ATOM 615 N ALA A 44 -3.404 10.582 -4.609 1.00 0.13 N ATOM 616 CA ALA A 44 -4.050 11.425 -5.627 1.00 0.16 C ATOM 617 C ALA A 44 -5.565 11.462 -5.394 1.00 0.18 C ATOM 618 O ALA A 44 -6.035 12.045 -4.417 1.00 0.24 O ATOM 619 CB ALA A 44 -3.771 10.938 -7.048 1.00 0.16 C ATOM 0 H ALA A 44 -4.003 10.394 -3.805 1.00 0.13 H new ATOM 0 HA ALA A 44 -3.628 12.425 -5.528 1.00 0.16 H new ATOM 0 HB1 ALA A 44 -4.270 11.594 -7.762 1.00 0.16 H new ATOM 0 HB2 ALA A 44 -2.697 10.951 -7.233 1.00 0.16 H new ATOM 0 HB3 ALA A 44 -4.147 9.922 -7.165 1.00 0.16 H new ATOM 625 N ASP A 45 -6.324 10.805 -6.277 1.00 0.17 N ATOM 626 CA ASP A 45 -7.784 10.751 -6.166 1.00 0.20 C ATOM 627 C ASP A 45 -8.316 9.393 -6.620 1.00 0.16 C ATOM 628 O ASP A 45 -8.315 9.083 -7.808 1.00 0.19 O ATOM 629 CB ASP A 45 -8.433 11.853 -7.001 1.00 0.26 C ATOM 630 CG ASP A 45 -8.299 13.235 -6.388 1.00 1.04 C ATOM 631 OD1 ASP A 45 -7.318 13.944 -6.704 1.00 1.82 O ATOM 632 OD2 ASP A 45 -9.186 13.628 -5.600 1.00 1.18 O1- ATOM 0 H ASP A 45 -5.948 10.301 -7.080 1.00 0.17 H new ATOM 0 HA ASP A 45 -8.039 10.900 -5.117 1.00 0.20 H new ATOM 0 HB2 ASP A 45 -7.982 11.859 -7.993 1.00 0.26 H new ATOM 0 HB3 ASP A 45 -9.490 11.623 -7.132 1.00 0.26 H new ATOM 637 N GLY A 46 -8.772 8.586 -5.660 1.00 0.17 N ATOM 638 CA GLY A 46 -9.242 7.228 -5.955 1.00 0.16 C ATOM 639 C GLY A 46 -8.165 6.384 -6.601 1.00 0.12 C ATOM 640 O GLY A 46 -8.439 5.373 -7.236 1.00 0.16 O ATOM 0 H GLY A 46 -8.826 8.846 -4.675 1.00 0.17 H new ATOM 0 HA2 GLY A 46 -9.573 6.750 -5.033 1.00 0.16 H new ATOM 0 HA3 GLY A 46 -10.108 7.279 -6.616 1.00 0.16 H new ATOM 644 N VAL A 47 -6.935 6.810 -6.406 1.00 0.08 N ATOM 645 CA VAL A 47 -5.768 6.137 -6.930 1.00 0.06 C ATOM 646 C VAL A 47 -5.546 4.855 -6.166 1.00 0.05 C ATOM 647 O VAL A 47 -5.239 3.817 -6.736 1.00 0.06 O ATOM 648 CB VAL A 47 -4.554 7.069 -6.811 1.00 0.08 C ATOM 649 CG1 VAL A 47 -4.737 7.971 -5.626 1.00 0.11 C ATOM 650 CG2 VAL A 47 -3.254 6.286 -6.727 1.00 0.09 C ATOM 0 H VAL A 47 -6.715 7.649 -5.869 1.00 0.08 H new ATOM 0 HA VAL A 47 -5.913 5.889 -7.981 1.00 0.06 H new ATOM 0 HB VAL A 47 -4.487 7.680 -7.711 1.00 0.08 H new ATOM 0 HG11 VAL A 47 -3.877 8.635 -5.538 1.00 0.11 H new ATOM 0 HG12 VAL A 47 -5.642 8.565 -5.757 1.00 0.11 H new ATOM 0 HG13 VAL A 47 -4.826 7.370 -4.721 1.00 0.11 H new ATOM 0 HG21 VAL A 47 -2.417 6.979 -6.644 1.00 0.09 H new ATOM 0 HG22 VAL A 47 -3.276 5.637 -5.852 1.00 0.09 H new ATOM 0 HG23 VAL A 47 -3.136 5.680 -7.625 1.00 0.09 H new ATOM 660 N LEU A 48 -5.765 4.927 -4.869 1.00 0.06 N ATOM 661 CA LEU A 48 -5.646 3.778 -4.018 1.00 0.06 C ATOM 662 C LEU A 48 -6.803 2.852 -4.258 1.00 0.08 C ATOM 663 O LEU A 48 -6.650 1.645 -4.357 1.00 0.09 O ATOM 664 CB LEU A 48 -5.633 4.259 -2.591 1.00 0.08 C ATOM 665 CG LEU A 48 -5.635 3.170 -1.535 1.00 0.08 C ATOM 666 CD1 LEU A 48 -4.605 2.105 -1.875 1.00 0.08 C ATOM 667 CD2 LEU A 48 -5.380 3.771 -0.167 1.00 0.10 C ATOM 0 H LEU A 48 -6.029 5.784 -4.384 1.00 0.06 H new ATOM 0 HA LEU A 48 -4.727 3.231 -4.230 1.00 0.06 H new ATOM 0 HB2 LEU A 48 -4.751 4.882 -2.444 1.00 0.08 H new ATOM 0 HB3 LEU A 48 -6.503 4.896 -2.433 1.00 0.08 H new ATOM 0 HG LEU A 48 -6.614 2.692 -1.515 1.00 0.08 H new ATOM 0 HD11 LEU A 48 -4.617 1.330 -1.109 1.00 0.08 H new ATOM 0 HD12 LEU A 48 -4.844 1.663 -2.842 1.00 0.08 H new ATOM 0 HD13 LEU A 48 -3.614 2.557 -1.918 1.00 0.08 H new ATOM 0 HD21 LEU A 48 -5.383 2.981 0.584 1.00 0.10 H new ATOM 0 HD22 LEU A 48 -4.411 4.270 -0.164 1.00 0.10 H new ATOM 0 HD23 LEU A 48 -6.162 4.495 0.064 1.00 0.10 H new ATOM 679 N GLU A 49 -7.942 3.465 -4.422 1.00 0.09 N ATOM 680 CA GLU A 49 -9.194 2.777 -4.649 1.00 0.12 C ATOM 681 C GLU A 49 -9.164 2.070 -5.987 1.00 0.12 C ATOM 682 O GLU A 49 -9.996 1.227 -6.288 1.00 0.15 O ATOM 683 CB GLU A 49 -10.285 3.821 -4.612 1.00 0.17 C ATOM 684 CG GLU A 49 -10.422 4.445 -3.244 1.00 0.30 C ATOM 685 CD GLU A 49 -11.783 4.213 -2.635 1.00 0.99 C ATOM 686 OE1 GLU A 49 -12.721 4.968 -2.959 1.00 1.32 O ATOM 687 OE2 GLU A 49 -11.919 3.265 -1.838 1.00 1.49 O1- ATOM 0 H GLU A 49 -8.034 4.481 -4.402 1.00 0.09 H new ATOM 0 HA GLU A 49 -9.371 2.018 -3.887 1.00 0.12 H new ATOM 0 HB2 GLU A 49 -10.069 4.598 -5.345 1.00 0.17 H new ATOM 0 HB3 GLU A 49 -11.233 3.366 -4.900 1.00 0.17 H new ATOM 0 HG2 GLU A 49 -9.658 4.035 -2.584 1.00 0.30 H new ATOM 0 HG3 GLU A 49 -10.239 5.517 -3.317 1.00 0.30 H new ATOM 694 N GLN A 50 -8.179 2.441 -6.772 1.00 0.10 N ATOM 695 CA GLN A 50 -7.903 1.826 -8.041 1.00 0.11 C ATOM 696 C GLN A 50 -7.128 0.567 -7.853 1.00 0.10 C ATOM 697 O GLN A 50 -7.498 -0.503 -8.321 1.00 0.12 O ATOM 698 CB GLN A 50 -7.066 2.760 -8.864 1.00 0.11 C ATOM 699 CG GLN A 50 -7.883 3.514 -9.878 1.00 0.14 C ATOM 700 CD GLN A 50 -8.056 2.726 -11.168 1.00 0.21 C ATOM 701 OE1 GLN A 50 -7.930 1.399 -11.097 1.00 0.37 O flip ATOM 702 NE2 GLN A 50 -8.258 3.305 -12.234 1.00 0.20 N flip ATOM 0 H GLN A 50 -7.535 3.196 -6.537 1.00 0.10 H new ATOM 0 HA GLN A 50 -8.850 1.606 -8.533 1.00 0.11 H new ATOM 0 HB2 GLN A 50 -6.563 3.469 -8.206 1.00 0.11 H new ATOM 0 HB3 GLN A 50 -6.289 2.193 -9.376 1.00 0.11 H new ATOM 0 HG2 GLN A 50 -8.863 3.742 -9.458 1.00 0.14 H new ATOM 0 HG3 GLN A 50 -7.401 4.467 -10.097 1.00 0.14 H new ATOM 0 HE21 GLN A 50 -8.349 4.321 -12.253 1.00 0.20 H new ATOM 0 HE22 GLN A 50 -8.334 2.770 -13.099 1.00 0.20 H new ATOM 711 N ILE A 51 -6.032 0.737 -7.169 1.00 0.09 N ATOM 712 CA ILE A 51 -5.126 -0.333 -6.882 1.00 0.09 C ATOM 713 C ILE A 51 -5.831 -1.365 -6.044 1.00 0.11 C ATOM 714 O ILE A 51 -5.618 -2.558 -6.188 1.00 0.16 O ATOM 715 CB ILE A 51 -3.934 0.214 -6.112 1.00 0.08 C ATOM 716 CG1 ILE A 51 -3.429 1.475 -6.803 1.00 0.06 C ATOM 717 CG2 ILE A 51 -2.855 -0.846 -6.009 1.00 0.09 C ATOM 718 CD1 ILE A 51 -2.479 2.271 -5.960 1.00 0.06 C ATOM 0 H ILE A 51 -5.741 1.638 -6.790 1.00 0.09 H new ATOM 0 HA ILE A 51 -4.783 -0.787 -7.812 1.00 0.09 H new ATOM 0 HB ILE A 51 -4.229 0.478 -5.096 1.00 0.08 H new ATOM 0 HG12 ILE A 51 -2.934 1.198 -7.734 1.00 0.06 H new ATOM 0 HG13 ILE A 51 -4.280 2.101 -7.069 1.00 0.06 H new ATOM 0 HG21 ILE A 51 -2.005 -0.447 -5.456 1.00 0.09 H new ATOM 0 HG22 ILE A 51 -3.250 -1.718 -5.487 1.00 0.09 H new ATOM 0 HG23 ILE A 51 -2.534 -1.136 -7.009 1.00 0.09 H new ATOM 0 HD11 ILE A 51 -2.157 3.155 -6.510 1.00 0.06 H new ATOM 0 HD12 ILE A 51 -2.978 2.577 -5.040 1.00 0.06 H new ATOM 0 HD13 ILE A 51 -1.610 1.660 -5.715 1.00 0.06 H new ATOM 730 N LEU A 52 -6.693 -0.869 -5.186 1.00 0.09 N ATOM 731 CA LEU A 52 -7.508 -1.697 -4.328 1.00 0.10 C ATOM 732 C LEU A 52 -8.589 -2.389 -5.117 1.00 0.11 C ATOM 733 O LEU A 52 -8.855 -3.576 -4.926 1.00 0.13 O ATOM 734 CB LEU A 52 -8.125 -0.823 -3.263 1.00 0.10 C ATOM 735 CG LEU A 52 -7.147 -0.359 -2.213 1.00 0.09 C ATOM 736 CD1 LEU A 52 -7.775 0.731 -1.383 1.00 0.10 C ATOM 737 CD2 LEU A 52 -6.740 -1.535 -1.366 1.00 0.10 C ATOM 0 H LEU A 52 -6.849 0.131 -5.063 1.00 0.09 H new ATOM 0 HA LEU A 52 -6.885 -2.466 -3.871 1.00 0.10 H new ATOM 0 HB2 LEU A 52 -8.575 0.049 -3.738 1.00 0.10 H new ATOM 0 HB3 LEU A 52 -8.931 -1.373 -2.777 1.00 0.10 H new ATOM 0 HG LEU A 52 -6.253 0.052 -2.682 1.00 0.09 H new ATOM 0 HD11 LEU A 52 -7.067 1.065 -0.625 1.00 0.10 H new ATOM 0 HD12 LEU A 52 -8.041 1.570 -2.026 1.00 0.10 H new ATOM 0 HD13 LEU A 52 -8.672 0.347 -0.897 1.00 0.10 H new ATOM 0 HD21 LEU A 52 -6.033 -1.207 -0.604 1.00 0.10 H new ATOM 0 HD22 LEU A 52 -7.621 -1.959 -0.885 1.00 0.10 H new ATOM 0 HD23 LEU A 52 -6.271 -2.292 -1.995 1.00 0.10 H new ATOM 749 N ALA A 53 -9.196 -1.634 -6.016 1.00 0.12 N ATOM 750 CA ALA A 53 -10.191 -2.183 -6.925 1.00 0.14 C ATOM 751 C ALA A 53 -9.543 -3.296 -7.718 1.00 0.15 C ATOM 752 O ALA A 53 -10.123 -4.356 -7.956 1.00 0.18 O ATOM 753 CB ALA A 53 -10.715 -1.105 -7.859 1.00 0.16 C ATOM 0 H ALA A 53 -9.018 -0.637 -6.137 1.00 0.12 H new ATOM 0 HA ALA A 53 -11.037 -2.570 -6.358 1.00 0.14 H new ATOM 0 HB1 ALA A 53 -11.458 -1.535 -8.531 1.00 0.16 H new ATOM 0 HB2 ALA A 53 -11.174 -0.308 -7.274 1.00 0.16 H new ATOM 0 HB3 ALA A 53 -9.890 -0.697 -8.443 1.00 0.16 H new ATOM 759 N THR A 54 -8.307 -3.027 -8.086 1.00 0.15 N ATOM 760 CA THR A 54 -7.459 -3.981 -8.727 1.00 0.16 C ATOM 761 C THR A 54 -7.181 -5.154 -7.795 1.00 0.15 C ATOM 762 O THR A 54 -7.461 -6.285 -8.146 1.00 0.17 O ATOM 763 CB THR A 54 -6.158 -3.284 -9.163 1.00 0.18 C ATOM 764 OG1 THR A 54 -6.374 -2.572 -10.389 1.00 0.24 O ATOM 765 CG2 THR A 54 -4.988 -4.260 -9.313 1.00 0.24 C ATOM 0 H THR A 54 -7.866 -2.119 -7.940 1.00 0.15 H new ATOM 0 HA THR A 54 -7.954 -4.381 -9.612 1.00 0.16 H new ATOM 0 HB THR A 54 -5.885 -2.584 -8.374 1.00 0.18 H new ATOM 0 HG1 THR A 54 -6.788 -1.705 -10.195 1.00 0.24 H new ATOM 0 HG21 THR A 54 -4.096 -3.714 -9.622 1.00 0.24 H new ATOM 0 HG22 THR A 54 -4.800 -4.752 -8.359 1.00 0.24 H new ATOM 0 HG23 THR A 54 -5.234 -5.010 -10.065 1.00 0.24 H new ATOM 773 N SER A 55 -6.688 -4.870 -6.589 1.00 0.13 N ATOM 774 CA SER A 55 -6.325 -5.900 -5.625 1.00 0.13 C ATOM 775 C SER A 55 -7.428 -6.943 -5.472 1.00 0.11 C ATOM 776 O SER A 55 -7.174 -8.142 -5.536 1.00 0.13 O ATOM 777 CB SER A 55 -6.031 -5.259 -4.278 1.00 0.18 C ATOM 778 OG SER A 55 -5.007 -4.296 -4.387 1.00 0.90 O ATOM 0 H SER A 55 -6.530 -3.919 -6.256 1.00 0.13 H new ATOM 0 HA SER A 55 -5.435 -6.409 -5.996 1.00 0.13 H new ATOM 0 HB2 SER A 55 -6.935 -4.790 -3.890 1.00 0.18 H new ATOM 0 HB3 SER A 55 -5.737 -6.027 -3.563 1.00 0.18 H new ATOM 0 HG SER A 55 -4.150 -4.746 -4.538 1.00 0.90 H new ATOM 784 N ARG A 56 -8.655 -6.477 -5.288 1.00 0.10 N ATOM 785 CA ARG A 56 -9.798 -7.371 -5.135 1.00 0.10 C ATOM 786 C ARG A 56 -10.026 -8.166 -6.419 1.00 0.12 C ATOM 787 O ARG A 56 -10.270 -9.371 -6.380 1.00 0.17 O ATOM 788 CB ARG A 56 -11.045 -6.565 -4.803 1.00 0.11 C ATOM 789 CG ARG A 56 -10.868 -5.607 -3.656 1.00 0.14 C ATOM 790 CD ARG A 56 -11.762 -4.392 -3.838 1.00 0.17 C ATOM 791 NE ARG A 56 -13.159 -4.750 -4.097 1.00 1.28 N ATOM 792 CZ ARG A 56 -14.171 -3.882 -4.044 1.00 1.63 C ATOM 793 NH1 ARG A 56 -13.949 -2.618 -3.704 1.00 1.09 N1+ ATOM 794 NH2 ARG A 56 -15.406 -4.280 -4.322 1.00 2.73 N ATOM 0 H ARG A 56 -8.886 -5.485 -5.241 1.00 0.10 H new ATOM 0 HA ARG A 56 -9.591 -8.066 -4.322 1.00 0.10 H new ATOM 0 HB2 ARG A 56 -11.349 -6.005 -5.687 1.00 0.11 H new ATOM 0 HB3 ARG A 56 -11.857 -7.253 -4.567 1.00 0.11 H new ATOM 0 HG2 ARG A 56 -11.108 -6.106 -2.717 1.00 0.14 H new ATOM 0 HG3 ARG A 56 -9.826 -5.294 -3.593 1.00 0.14 H new ATOM 0 HD2 ARG A 56 -11.710 -3.771 -2.944 1.00 0.17 H new ATOM 0 HD3 ARG A 56 -11.386 -3.790 -4.666 1.00 0.17 H new ATOM 0 HE ARG A 56 -13.370 -5.720 -4.332 1.00 1.28 H new ATOM 0 HH11 ARG A 56 -13.003 -2.308 -3.482 1.00 1.09 H new ATOM 0 HH12 ARG A 56 -14.725 -1.957 -3.664 1.00 1.09 H new ATOM 0 HH21 ARG A 56 -15.583 -5.252 -4.577 1.00 2.73 H new ATOM 0 HH22 ARG A 56 -16.178 -3.614 -4.281 1.00 2.73 H new ATOM 808 N SER A 57 -9.929 -7.472 -7.552 1.00 0.13 N ATOM 809 CA SER A 57 -10.076 -8.083 -8.868 1.00 0.17 C ATOM 810 C SER A 57 -9.004 -9.147 -9.092 1.00 0.18 C ATOM 811 O SER A 57 -9.255 -10.195 -9.685 1.00 0.22 O ATOM 812 CB SER A 57 -9.972 -7.000 -9.936 1.00 0.22 C ATOM 813 OG SER A 57 -10.172 -7.520 -11.240 1.00 0.55 O ATOM 0 H SER A 57 -9.746 -6.469 -7.581 1.00 0.13 H new ATOM 0 HA SER A 57 -11.051 -8.567 -8.930 1.00 0.17 H new ATOM 0 HB2 SER A 57 -10.711 -6.223 -9.738 1.00 0.22 H new ATOM 0 HB3 SER A 57 -8.991 -6.528 -9.880 1.00 0.22 H new ATOM 0 HG SER A 57 -10.099 -6.795 -11.896 1.00 0.55 H new ATOM 819 N ARG A 58 -7.808 -8.850 -8.611 1.00 0.18 N ATOM 820 CA ARG A 58 -6.663 -9.738 -8.720 1.00 0.21 C ATOM 821 C ARG A 58 -6.849 -10.961 -7.841 1.00 0.18 C ATOM 822 O ARG A 58 -6.381 -12.056 -8.153 1.00 0.22 O ATOM 823 CB ARG A 58 -5.435 -8.985 -8.257 1.00 0.24 C ATOM 824 CG ARG A 58 -5.205 -7.695 -9.009 1.00 0.27 C ATOM 825 CD ARG A 58 -4.156 -7.854 -10.090 1.00 0.37 C ATOM 826 NE ARG A 58 -4.237 -6.819 -11.119 1.00 1.25 N ATOM 827 CZ ARG A 58 -3.184 -6.354 -11.796 1.00 1.56 C ATOM 828 NH1 ARG A 58 -1.958 -6.782 -11.515 1.00 1.28 N1+ ATOM 829 NH2 ARG A 58 -3.356 -5.452 -12.751 1.00 2.50 N ATOM 0 H ARG A 58 -7.603 -7.975 -8.128 1.00 0.18 H new ATOM 0 HA ARG A 58 -6.556 -10.064 -9.755 1.00 0.21 H new ATOM 0 HB2 ARG A 58 -5.532 -8.765 -7.194 1.00 0.24 H new ATOM 0 HB3 ARG A 58 -4.560 -9.625 -8.372 1.00 0.24 H new ATOM 0 HG2 ARG A 58 -6.142 -7.364 -9.457 1.00 0.27 H new ATOM 0 HG3 ARG A 58 -4.893 -6.918 -8.311 1.00 0.27 H new ATOM 0 HD2 ARG A 58 -3.166 -7.830 -9.635 1.00 0.37 H new ATOM 0 HD3 ARG A 58 -4.268 -8.833 -10.557 1.00 0.37 H new ATOM 0 HE ARG A 58 -5.154 -6.428 -11.333 1.00 1.25 H new ATOM 0 HH11 ARG A 58 -1.815 -7.471 -10.777 1.00 1.28 H new ATOM 0 HH12 ARG A 58 -1.160 -6.421 -12.037 1.00 1.28 H new ATOM 0 HH21 ARG A 58 -4.293 -5.113 -12.969 1.00 2.50 H new ATOM 0 HH22 ARG A 58 -2.552 -5.097 -13.268 1.00 2.50 H new ATOM 843 N GLY A 59 -7.549 -10.749 -6.745 1.00 0.14 N ATOM 844 CA GLY A 59 -7.786 -11.807 -5.783 1.00 0.15 C ATOM 845 C GLY A 59 -6.928 -11.636 -4.549 1.00 0.18 C ATOM 846 O GLY A 59 -6.741 -12.569 -3.770 1.00 0.24 O ATOM 0 H GLY A 59 -7.965 -9.851 -6.498 1.00 0.14 H new ATOM 0 HA2 GLY A 59 -8.838 -11.812 -5.498 1.00 0.15 H new ATOM 0 HA3 GLY A 59 -7.575 -12.772 -6.243 1.00 0.15 H new ATOM 850 N TYR A 60 -6.413 -10.428 -4.377 1.00 0.16 N ATOM 851 CA TYR A 60 -5.586 -10.091 -3.234 1.00 0.17 C ATOM 852 C TYR A 60 -6.456 -9.919 -2.000 1.00 0.15 C ATOM 853 O TYR A 60 -6.183 -10.480 -0.939 1.00 0.18 O ATOM 854 CB TYR A 60 -4.825 -8.795 -3.514 1.00 0.16 C ATOM 855 CG TYR A 60 -3.628 -8.950 -4.429 1.00 0.18 C ATOM 856 CD1 TYR A 60 -3.567 -8.338 -5.674 1.00 0.27 C ATOM 857 CD2 TYR A 60 -2.563 -9.732 -4.042 1.00 0.45 C ATOM 858 CE1 TYR A 60 -2.470 -8.509 -6.500 1.00 0.26 C ATOM 859 CE2 TYR A 60 -1.466 -9.910 -4.848 1.00 0.51 C ATOM 860 CZ TYR A 60 -1.442 -9.168 -6.134 1.00 0.28 C ATOM 861 OH TYR A 60 -0.322 -9.476 -6.894 1.00 0.35 O ATOM 0 H TYR A 60 -6.558 -9.656 -5.027 1.00 0.16 H new ATOM 0 HA TYR A 60 -4.873 -10.897 -3.058 1.00 0.17 H new ATOM 0 HB2 TYR A 60 -5.513 -8.074 -3.956 1.00 0.16 H new ATOM 0 HB3 TYR A 60 -4.489 -8.375 -2.566 1.00 0.16 H new ATOM 0 HD1 TYR A 60 -4.389 -7.719 -6.003 1.00 0.27 H new ATOM 0 HD2 TYR A 60 -2.591 -10.219 -3.078 1.00 0.45 H new ATOM 0 HE1 TYR A 60 -2.485 -8.070 -7.487 1.00 0.26 H new ATOM 0 HE2 TYR A 60 -0.655 -10.562 -4.559 1.00 0.51 H new ATOM 0 HH TYR A 60 0.310 -9.992 -6.351 1.00 0.35 H new ATOM 871 N ILE A 61 -7.521 -9.147 -2.164 1.00 0.12 N ATOM 872 CA ILE A 61 -8.409 -8.800 -1.077 1.00 0.12 C ATOM 873 C ILE A 61 -9.853 -8.806 -1.515 1.00 0.11 C ATOM 874 O ILE A 61 -10.201 -9.232 -2.616 1.00 0.11 O ATOM 875 CB ILE A 61 -8.127 -7.387 -0.594 1.00 0.10 C ATOM 876 CG1 ILE A 61 -7.972 -6.483 -1.817 1.00 0.09 C ATOM 877 CG2 ILE A 61 -6.897 -7.355 0.302 1.00 0.11 C ATOM 878 CD1 ILE A 61 -8.097 -5.017 -1.513 1.00 0.11 C ATOM 0 H ILE A 61 -7.790 -8.744 -3.062 1.00 0.12 H new ATOM 0 HA ILE A 61 -8.239 -9.540 -0.295 1.00 0.12 H new ATOM 0 HB ILE A 61 -8.957 -7.023 0.012 1.00 0.10 H new ATOM 0 HG12 ILE A 61 -6.999 -6.668 -2.271 1.00 0.09 H new ATOM 0 HG13 ILE A 61 -8.726 -6.756 -2.556 1.00 0.09 H new ATOM 0 HG21 ILE A 61 -6.716 -6.333 0.635 1.00 0.11 H new ATOM 0 HG22 ILE A 61 -7.061 -7.995 1.169 1.00 0.11 H new ATOM 0 HG23 ILE A 61 -6.032 -7.714 -0.255 1.00 0.11 H new ATOM 0 HD11 ILE A 61 -7.975 -4.443 -2.432 1.00 0.11 H new ATOM 0 HD12 ILE A 61 -9.080 -4.816 -1.087 1.00 0.11 H new ATOM 0 HD13 ILE A 61 -7.326 -4.726 -0.799 1.00 0.11 H new ATOM 890 N THR A 62 -10.671 -8.304 -0.620 1.00 0.12 N ATOM 891 CA THR A 62 -12.068 -8.068 -0.866 1.00 0.12 C ATOM 892 C THR A 62 -12.456 -6.680 -0.364 1.00 0.13 C ATOM 893 O THR A 62 -11.969 -6.247 0.676 1.00 0.13 O ATOM 894 CB THR A 62 -12.916 -9.130 -0.153 1.00 0.14 C ATOM 895 OG1 THR A 62 -13.109 -10.273 -0.994 1.00 0.16 O ATOM 896 CG2 THR A 62 -14.246 -8.561 0.311 1.00 0.16 C ATOM 0 H THR A 62 -10.373 -8.043 0.320 1.00 0.12 H new ATOM 0 HA THR A 62 -12.251 -8.127 -1.939 1.00 0.12 H new ATOM 0 HB THR A 62 -12.371 -9.449 0.735 1.00 0.14 H new ATOM 0 HG1 THR A 62 -13.650 -10.939 -0.521 1.00 0.16 H new ATOM 0 HG21 THR A 62 -14.820 -9.340 0.812 1.00 0.16 H new ATOM 0 HG22 THR A 62 -14.068 -7.739 1.005 1.00 0.16 H new ATOM 0 HG23 THR A 62 -14.805 -8.194 -0.550 1.00 0.16 H new ATOM 904 N GLY A 63 -13.318 -6.008 -1.122 1.00 0.15 N ATOM 905 CA GLY A 63 -13.869 -4.718 -0.728 1.00 0.17 C ATOM 906 C GLY A 63 -12.863 -3.790 -0.078 1.00 0.17 C ATOM 907 O GLY A 63 -11.843 -3.436 -0.673 1.00 0.24 O ATOM 0 H GLY A 63 -13.653 -6.343 -2.025 1.00 0.15 H new ATOM 0 HA2 GLY A 63 -14.284 -4.228 -1.609 1.00 0.17 H new ATOM 0 HA3 GLY A 63 -14.695 -4.883 -0.036 1.00 0.17 H new ATOM 911 N ASP A 64 -13.163 -3.405 1.151 1.00 0.14 N ATOM 912 CA ASP A 64 -12.283 -2.569 1.947 1.00 0.14 C ATOM 913 C ASP A 64 -11.619 -3.392 3.041 1.00 0.11 C ATOM 914 O ASP A 64 -11.031 -2.850 3.973 1.00 0.13 O ATOM 915 CB ASP A 64 -13.069 -1.427 2.581 1.00 0.19 C ATOM 916 CG ASP A 64 -14.186 -1.910 3.489 1.00 1.30 C ATOM 917 OD1 ASP A 64 -14.294 -1.407 4.625 1.00 2.21 O ATOM 918 OD2 ASP A 64 -14.966 -2.796 3.074 1.00 1.57 O1- ATOM 0 H ASP A 64 -14.027 -3.665 1.626 1.00 0.14 H new ATOM 0 HA ASP A 64 -11.516 -2.158 1.291 1.00 0.14 H new ATOM 0 HB2 ASP A 64 -12.388 -0.798 3.155 1.00 0.19 H new ATOM 0 HB3 ASP A 64 -13.492 -0.803 1.794 1.00 0.19 H new ATOM 923 N GLN A 65 -11.714 -4.703 2.907 1.00 0.10 N ATOM 924 CA GLN A 65 -11.139 -5.647 3.844 1.00 0.10 C ATOM 925 C GLN A 65 -9.645 -5.790 3.641 1.00 0.08 C ATOM 926 O GLN A 65 -9.099 -6.876 3.712 1.00 0.09 O ATOM 927 CB GLN A 65 -11.812 -6.995 3.730 1.00 0.11 C ATOM 928 CG GLN A 65 -13.291 -6.881 3.466 1.00 0.16 C ATOM 929 CD GLN A 65 -14.105 -6.582 4.693 1.00 0.28 C ATOM 930 OE1 GLN A 65 -14.507 -7.481 5.431 1.00 0.66 O ATOM 931 NE2 GLN A 65 -14.392 -5.317 4.895 1.00 0.34 N ATOM 0 H GLN A 65 -12.202 -5.148 2.129 1.00 0.10 H new ATOM 0 HA GLN A 65 -11.308 -5.255 4.847 1.00 0.10 H new ATOM 0 HB2 GLN A 65 -11.345 -7.564 2.926 1.00 0.11 H new ATOM 0 HB3 GLN A 65 -11.653 -7.556 4.651 1.00 0.11 H new ATOM 0 HG2 GLN A 65 -13.460 -6.096 2.729 1.00 0.16 H new ATOM 0 HG3 GLN A 65 -13.645 -7.813 3.025 1.00 0.16 H new ATOM 0 HE21 GLN A 65 -14.037 -4.605 4.257 1.00 0.34 H new ATOM 0 HE22 GLN A 65 -14.970 -5.046 5.690 1.00 0.34 H new ATOM 940 N TYR A 66 -9.010 -4.713 3.300 1.00 0.07 N ATOM 941 CA TYR A 66 -7.591 -4.721 3.063 1.00 0.06 C ATOM 942 C TYR A 66 -6.885 -4.035 4.203 1.00 0.05 C ATOM 943 O TYR A 66 -7.503 -3.311 4.971 1.00 0.05 O ATOM 944 CB TYR A 66 -7.266 -3.993 1.777 1.00 0.07 C ATOM 945 CG TYR A 66 -7.652 -2.530 1.795 1.00 0.07 C ATOM 946 CD1 TYR A 66 -6.714 -1.552 2.094 1.00 0.08 C ATOM 947 CD2 TYR A 66 -8.949 -2.129 1.511 1.00 0.08 C ATOM 948 CE1 TYR A 66 -7.059 -0.215 2.105 1.00 0.09 C ATOM 949 CE2 TYR A 66 -9.304 -0.794 1.528 1.00 0.09 C ATOM 950 CZ TYR A 66 -8.358 0.156 1.824 1.00 0.09 C ATOM 951 OH TYR A 66 -8.709 1.486 1.816 1.00 0.11 O ATOM 0 H TYR A 66 -9.454 -3.803 3.177 1.00 0.07 H new ATOM 0 HA TYR A 66 -7.258 -5.756 2.984 1.00 0.06 H new ATOM 0 HB2 TYR A 66 -6.197 -4.076 1.583 1.00 0.07 H new ATOM 0 HB3 TYR A 66 -7.779 -4.485 0.951 1.00 0.07 H new ATOM 0 HD1 TYR A 66 -5.699 -1.841 2.322 1.00 0.08 H new ATOM 0 HD2 TYR A 66 -9.694 -2.873 1.272 1.00 0.08 H new ATOM 0 HE1 TYR A 66 -6.317 0.536 2.332 1.00 0.09 H new ATOM 0 HE2 TYR A 66 -10.320 -0.499 1.310 1.00 0.09 H new ATOM 0 HH TYR A 66 -9.271 1.681 2.595 1.00 0.11 H new ATOM 961 N ILE A 67 -5.597 -4.239 4.300 1.00 0.05 N ATOM 962 CA ILE A 67 -4.817 -3.537 5.279 1.00 0.05 C ATOM 963 C ILE A 67 -3.656 -2.864 4.599 1.00 0.05 C ATOM 964 O ILE A 67 -2.661 -3.477 4.281 1.00 0.06 O ATOM 965 CB ILE A 67 -4.293 -4.465 6.388 1.00 0.05 C ATOM 966 CG1 ILE A 67 -5.455 -5.074 7.157 1.00 0.06 C ATOM 967 CG2 ILE A 67 -3.356 -3.708 7.319 1.00 0.06 C ATOM 968 CD1 ILE A 67 -5.032 -6.104 8.166 1.00 0.07 C ATOM 0 H ILE A 67 -5.069 -4.885 3.713 1.00 0.05 H new ATOM 0 HA ILE A 67 -5.467 -2.800 5.751 1.00 0.05 H new ATOM 0 HB ILE A 67 -3.727 -5.275 5.929 1.00 0.05 H new ATOM 0 HG12 ILE A 67 -5.999 -4.279 7.667 1.00 0.06 H new ATOM 0 HG13 ILE A 67 -6.148 -5.532 6.451 1.00 0.06 H new ATOM 0 HG21 ILE A 67 -2.995 -4.380 8.097 1.00 0.06 H new ATOM 0 HG22 ILE A 67 -2.509 -3.324 6.750 1.00 0.06 H new ATOM 0 HG23 ILE A 67 -3.892 -2.877 7.777 1.00 0.06 H new ATOM 0 HD11 ILE A 67 -5.912 -6.496 8.677 1.00 0.07 H new ATOM 0 HD12 ILE A 67 -4.514 -6.918 7.659 1.00 0.07 H new ATOM 0 HD13 ILE A 67 -4.363 -5.646 8.895 1.00 0.07 H new ATOM 980 N LEU A 68 -3.793 -1.602 4.374 1.00 0.05 N ATOM 981 CA LEU A 68 -2.766 -0.857 3.702 1.00 0.06 C ATOM 982 C LEU A 68 -1.884 -0.191 4.744 1.00 0.07 C ATOM 983 O LEU A 68 -2.336 0.068 5.855 1.00 0.11 O ATOM 984 CB LEU A 68 -3.422 0.166 2.805 1.00 0.06 C ATOM 985 CG LEU A 68 -2.492 1.165 2.152 1.00 0.07 C ATOM 986 CD1 LEU A 68 -1.983 0.621 0.832 1.00 0.09 C ATOM 987 CD2 LEU A 68 -3.199 2.492 1.982 1.00 0.10 C ATOM 0 H LEU A 68 -4.610 -1.055 4.645 1.00 0.05 H new ATOM 0 HA LEU A 68 -2.144 -1.510 3.089 1.00 0.06 H new ATOM 0 HB2 LEU A 68 -3.965 -0.362 2.021 1.00 0.06 H new ATOM 0 HB3 LEU A 68 -4.160 0.714 3.391 1.00 0.06 H new ATOM 0 HG LEU A 68 -1.626 1.330 2.793 1.00 0.07 H new ATOM 0 HD11 LEU A 68 -1.315 1.349 0.372 1.00 0.09 H new ATOM 0 HD12 LEU A 68 -1.442 -0.309 1.006 1.00 0.09 H new ATOM 0 HD13 LEU A 68 -2.826 0.431 0.167 1.00 0.09 H new ATOM 0 HD21 LEU A 68 -2.524 3.206 1.511 1.00 0.10 H new ATOM 0 HD22 LEU A 68 -4.080 2.357 1.354 1.00 0.10 H new ATOM 0 HD23 LEU A 68 -3.504 2.870 2.958 1.00 0.10 H new ATOM 999 N GLU A 69 -0.635 0.058 4.411 1.00 0.07 N ATOM 1000 CA GLU A 69 0.269 0.716 5.333 1.00 0.08 C ATOM 1001 C GLU A 69 1.252 1.599 4.606 1.00 0.08 C ATOM 1002 O GLU A 69 1.713 1.284 3.512 1.00 0.09 O ATOM 1003 CB GLU A 69 1.016 -0.312 6.173 1.00 0.11 C ATOM 1004 CG GLU A 69 0.300 -0.681 7.457 1.00 0.17 C ATOM 1005 CD GLU A 69 0.404 0.407 8.512 1.00 0.42 C ATOM 1006 OE1 GLU A 69 1.008 0.164 9.582 1.00 0.93 O ATOM 1007 OE2 GLU A 69 -0.119 1.515 8.274 1.00 0.76 O1- ATOM 0 H GLU A 69 -0.222 -0.184 3.510 1.00 0.07 H new ATOM 0 HA GLU A 69 -0.332 1.346 5.990 1.00 0.08 H new ATOM 0 HB2 GLU A 69 1.168 -1.213 5.579 1.00 0.11 H new ATOM 0 HB3 GLU A 69 2.004 0.079 6.417 1.00 0.11 H new ATOM 0 HG2 GLU A 69 -0.751 -0.874 7.241 1.00 0.17 H new ATOM 0 HG3 GLU A 69 0.720 -1.606 7.851 1.00 0.17 H new ATOM 1014 N ARG A 70 1.544 2.718 5.231 1.00 0.10 N ATOM 1015 CA ARG A 70 2.551 3.639 4.742 1.00 0.10 C ATOM 1016 C ARG A 70 3.920 3.081 5.070 1.00 0.09 C ATOM 1017 O ARG A 70 4.155 2.592 6.175 1.00 0.10 O ATOM 1018 CB ARG A 70 2.373 5.007 5.391 1.00 0.14 C ATOM 1019 CG ARG A 70 2.273 4.904 6.874 1.00 0.40 C ATOM 1020 CD ARG A 70 0.827 4.938 7.341 1.00 0.30 C ATOM 1021 NE ARG A 70 0.615 4.144 8.553 1.00 0.84 N ATOM 1022 CZ ARG A 70 0.535 4.649 9.782 1.00 1.21 C ATOM 1023 NH1 ARG A 70 0.690 5.953 9.990 1.00 1.48 N1+ ATOM 1024 NH2 ARG A 70 0.302 3.840 10.807 1.00 1.74 N ATOM 0 H ARG A 70 1.090 3.017 6.094 1.00 0.10 H new ATOM 0 HA ARG A 70 2.449 3.756 3.663 1.00 0.10 H new ATOM 0 HB2 ARG A 70 3.214 5.648 5.127 1.00 0.14 H new ATOM 0 HB3 ARG A 70 1.474 5.482 4.998 1.00 0.14 H new ATOM 0 HG2 ARG A 70 2.742 3.978 7.207 1.00 0.40 H new ATOM 0 HG3 ARG A 70 2.824 5.724 7.334 1.00 0.40 H new ATOM 0 HD2 ARG A 70 0.533 5.970 7.530 1.00 0.30 H new ATOM 0 HD3 ARG A 70 0.182 4.563 6.546 1.00 0.30 H new ATOM 0 HE ARG A 70 0.522 3.134 8.448 1.00 0.84 H new ATOM 0 HH11 ARG A 70 0.872 6.577 9.204 1.00 1.48 H new ATOM 0 HH12 ARG A 70 0.627 6.330 10.936 1.00 1.48 H new ATOM 0 HH21 ARG A 70 0.186 2.839 10.650 1.00 1.74 H new ATOM 0 HH22 ARG A 70 0.239 4.219 11.752 1.00 1.74 H new ATOM 1038 N VAL A 71 4.813 3.137 4.110 1.00 0.07 N ATOM 1039 CA VAL A 71 6.069 2.443 4.225 1.00 0.07 C ATOM 1040 C VAL A 71 7.256 3.353 4.015 1.00 0.07 C ATOM 1041 O VAL A 71 8.051 3.540 4.922 1.00 0.08 O ATOM 1042 CB VAL A 71 6.116 1.312 3.200 1.00 0.08 C ATOM 1043 CG1 VAL A 71 7.359 0.476 3.369 1.00 0.07 C ATOM 1044 CG2 VAL A 71 4.874 0.456 3.295 1.00 0.11 C ATOM 0 H VAL A 71 4.691 3.657 3.241 1.00 0.07 H new ATOM 0 HA VAL A 71 6.133 2.051 5.240 1.00 0.07 H new ATOM 0 HB VAL A 71 6.149 1.759 2.206 1.00 0.08 H new ATOM 0 HG11 VAL A 71 7.365 -0.321 2.626 1.00 0.07 H new ATOM 0 HG12 VAL A 71 8.240 1.103 3.235 1.00 0.07 H new ATOM 0 HG13 VAL A 71 7.372 0.041 4.368 1.00 0.07 H new ATOM 0 HG21 VAL A 71 4.926 -0.344 2.557 1.00 0.11 H new ATOM 0 HG22 VAL A 71 4.805 0.025 4.294 1.00 0.11 H new ATOM 0 HG23 VAL A 71 3.994 1.070 3.103 1.00 0.11 H new ATOM 1054 N ASN A 72 7.380 3.916 2.832 1.00 0.06 N ATOM 1055 CA ASN A 72 8.605 4.607 2.469 1.00 0.07 C ATOM 1056 C ASN A 72 8.324 5.799 1.594 1.00 0.07 C ATOM 1057 O ASN A 72 7.274 5.885 0.963 1.00 0.08 O ATOM 1058 CB ASN A 72 9.504 3.631 1.736 1.00 0.10 C ATOM 1059 CG ASN A 72 10.931 4.100 1.516 1.00 0.12 C ATOM 1060 OD1 ASN A 72 11.217 4.889 0.623 1.00 0.13 O ATOM 1061 ND2 ASN A 72 11.847 3.561 2.300 1.00 0.14 N ATOM 0 H ASN A 72 6.659 3.911 2.111 1.00 0.06 H new ATOM 0 HA ASN A 72 9.091 4.971 3.374 1.00 0.07 H new ATOM 0 HB2 ASN A 72 9.529 2.696 2.295 1.00 0.10 H new ATOM 0 HB3 ASN A 72 9.058 3.411 0.766 1.00 0.10 H new ATOM 0 HD21 ASN A 72 12.831 3.798 2.172 1.00 0.14 H new ATOM 0 HD22 ASN A 72 11.571 2.908 3.033 1.00 0.14 H new ATOM 1068 N ILE A 73 9.264 6.717 1.562 1.00 0.08 N ATOM 1069 CA ILE A 73 9.188 7.819 0.622 1.00 0.08 C ATOM 1070 C ILE A 73 10.368 7.760 -0.328 1.00 0.09 C ATOM 1071 O ILE A 73 11.507 8.036 0.049 1.00 0.11 O ATOM 1072 CB ILE A 73 9.126 9.212 1.286 1.00 0.08 C ATOM 1073 CG1 ILE A 73 7.823 9.401 2.061 1.00 0.08 C ATOM 1074 CG2 ILE A 73 9.238 10.290 0.225 1.00 0.09 C ATOM 1075 CD1 ILE A 73 7.729 10.737 2.766 1.00 0.10 C ATOM 0 H ILE A 73 10.084 6.726 2.169 1.00 0.08 H new ATOM 0 HA ILE A 73 8.247 7.696 0.085 1.00 0.08 H new ATOM 0 HB ILE A 73 9.958 9.288 1.986 1.00 0.08 H new ATOM 0 HG12 ILE A 73 6.983 9.302 1.374 1.00 0.08 H new ATOM 0 HG13 ILE A 73 7.728 8.603 2.797 1.00 0.08 H new ATOM 0 HG21 ILE A 73 9.194 11.271 0.697 1.00 0.09 H new ATOM 0 HG22 ILE A 73 10.186 10.184 -0.303 1.00 0.09 H new ATOM 0 HG23 ILE A 73 8.415 10.191 -0.483 1.00 0.09 H new ATOM 0 HD11 ILE A 73 6.779 10.803 3.296 1.00 0.10 H new ATOM 0 HD12 ILE A 73 8.549 10.831 3.478 1.00 0.10 H new ATOM 0 HD13 ILE A 73 7.792 11.541 2.032 1.00 0.10 H new ATOM 1087 N VAL A 74 10.087 7.374 -1.554 1.00 0.10 N ATOM 1088 CA VAL A 74 11.115 7.288 -2.579 1.00 0.13 C ATOM 1089 C VAL A 74 10.916 8.408 -3.572 1.00 0.15 C ATOM 1090 O VAL A 74 9.975 8.365 -4.358 1.00 0.15 O ATOM 1091 CB VAL A 74 11.078 5.946 -3.343 1.00 0.15 C ATOM 1092 CG1 VAL A 74 12.127 5.929 -4.443 1.00 0.18 C ATOM 1093 CG2 VAL A 74 11.276 4.772 -2.401 1.00 0.24 C ATOM 0 H VAL A 74 9.153 7.113 -1.870 1.00 0.10 H new ATOM 0 HA VAL A 74 12.080 7.364 -2.078 1.00 0.13 H new ATOM 0 HB VAL A 74 10.093 5.848 -3.800 1.00 0.15 H new ATOM 0 HG11 VAL A 74 12.086 4.976 -4.970 1.00 0.18 H new ATOM 0 HG12 VAL A 74 11.932 6.740 -5.144 1.00 0.18 H new ATOM 0 HG13 VAL A 74 13.116 6.059 -4.004 1.00 0.18 H new ATOM 0 HG21 VAL A 74 11.245 3.841 -2.968 1.00 0.24 H new ATOM 0 HG22 VAL A 74 12.242 4.863 -1.905 1.00 0.24 H new ATOM 0 HG23 VAL A 74 10.483 4.768 -1.653 1.00 0.24 H new ATOM 1103 N ASN A 75 11.765 9.429 -3.500 1.00 0.20 N ATOM 1104 CA ASN A 75 11.669 10.579 -4.401 1.00 0.25 C ATOM 1105 C ASN A 75 10.378 11.368 -4.126 1.00 0.20 C ATOM 1106 O ASN A 75 10.069 12.354 -4.790 1.00 0.25 O ATOM 1107 CB ASN A 75 11.708 10.043 -5.853 1.00 0.29 C ATOM 1108 CG ASN A 75 11.106 10.960 -6.900 1.00 0.33 C ATOM 1109 OD1 ASN A 75 9.782 10.948 -7.005 1.00 0.39 O flip ATOM 1110 ND2 ASN A 75 11.818 11.691 -7.587 1.00 0.31 N flip ATOM 0 H ASN A 75 12.529 9.486 -2.827 1.00 0.20 H new ATOM 0 HA ASN A 75 12.500 11.266 -4.242 1.00 0.25 H new ATOM 0 HB2 ASN A 75 12.746 9.844 -6.121 1.00 0.29 H new ATOM 0 HB3 ASN A 75 11.182 9.089 -5.884 1.00 0.29 H new ATOM 0 HD21 ASN A 75 12.831 11.668 -7.474 1.00 0.31 H new ATOM 0 HD22 ASN A 75 11.395 12.320 -8.270 1.00 0.31 H new ATOM 1117 N GLY A 76 9.690 11.005 -3.060 1.00 0.13 N ATOM 1118 CA GLY A 76 8.384 11.569 -2.811 1.00 0.10 C ATOM 1119 C GLY A 76 7.265 10.723 -3.397 1.00 0.09 C ATOM 1120 O GLY A 76 6.133 11.173 -3.489 1.00 0.11 O ATOM 0 H GLY A 76 10.010 10.332 -2.364 1.00 0.13 H new ATOM 0 HA2 GLY A 76 8.234 11.670 -1.736 1.00 0.10 H new ATOM 0 HA3 GLY A 76 8.338 12.572 -3.235 1.00 0.10 H new ATOM 1124 N ASN A 77 7.578 9.491 -3.778 1.00 0.09 N ATOM 1125 CA ASN A 77 6.603 8.586 -4.382 1.00 0.10 C ATOM 1126 C ASN A 77 5.967 7.682 -3.336 1.00 0.09 C ATOM 1127 O ASN A 77 5.719 6.517 -3.617 1.00 0.10 O ATOM 1128 CB ASN A 77 7.253 7.728 -5.469 1.00 0.14 C ATOM 1129 CG ASN A 77 7.601 8.512 -6.717 1.00 0.23 C ATOM 1130 OD1 ASN A 77 6.954 9.506 -7.048 1.00 0.38 O ATOM 1131 ND2 ASN A 77 8.625 8.066 -7.422 1.00 0.36 N ATOM 0 H ASN A 77 8.511 9.090 -3.678 1.00 0.09 H new ATOM 0 HA ASN A 77 5.825 9.203 -4.832 1.00 0.10 H new ATOM 0 HB2 ASN A 77 8.159 7.272 -5.070 1.00 0.14 H new ATOM 0 HB3 ASN A 77 6.577 6.915 -5.735 1.00 0.14 H new ATOM 0 HD21 ASN A 77 8.906 8.549 -8.275 1.00 0.36 H new ATOM 0 HD22 ASN A 77 9.135 7.238 -7.113 1.00 0.36 H new ATOM 1138 N GLY A 78 5.721 8.245 -2.143 1.00 0.07 N ATOM 1139 CA GLY A 78 5.298 7.486 -0.950 1.00 0.07 C ATOM 1140 C GLY A 78 4.687 6.130 -1.232 1.00 0.06 C ATOM 1141 O GLY A 78 3.634 6.019 -1.864 1.00 0.08 O ATOM 0 H GLY A 78 5.810 9.247 -1.975 1.00 0.07 H new ATOM 0 HA2 GLY A 78 6.163 7.349 -0.301 1.00 0.07 H new ATOM 0 HA3 GLY A 78 4.575 8.084 -0.396 1.00 0.07 H new ATOM 1145 N TYR A 79 5.348 5.106 -0.732 1.00 0.06 N ATOM 1146 CA TYR A 79 4.972 3.736 -1.018 1.00 0.05 C ATOM 1147 C TYR A 79 4.125 3.181 0.093 1.00 0.06 C ATOM 1148 O TYR A 79 4.412 3.365 1.279 1.00 0.06 O ATOM 1149 CB TYR A 79 6.200 2.848 -1.236 1.00 0.06 C ATOM 1150 CG TYR A 79 6.860 3.047 -2.585 1.00 0.07 C ATOM 1151 CD1 TYR A 79 6.929 2.010 -3.510 1.00 0.09 C ATOM 1152 CD2 TYR A 79 7.407 4.271 -2.939 1.00 0.11 C ATOM 1153 CE1 TYR A 79 7.518 2.186 -4.732 1.00 0.13 C ATOM 1154 CE2 TYR A 79 8.000 4.462 -4.168 1.00 0.15 C ATOM 1155 CZ TYR A 79 8.055 3.416 -5.066 1.00 0.15 C ATOM 1156 OH TYR A 79 8.648 3.597 -6.295 1.00 0.19 O ATOM 0 H TYR A 79 6.158 5.199 -0.119 1.00 0.06 H new ATOM 0 HA TYR A 79 4.393 3.740 -1.941 1.00 0.05 H new ATOM 0 HB2 TYR A 79 6.929 3.051 -0.451 1.00 0.06 H new ATOM 0 HB3 TYR A 79 5.905 1.803 -1.136 1.00 0.06 H new ATOM 0 HD1 TYR A 79 6.509 1.047 -3.258 1.00 0.09 H new ATOM 0 HD2 TYR A 79 7.367 5.091 -2.237 1.00 0.11 H new ATOM 0 HE1 TYR A 79 7.564 1.367 -5.434 1.00 0.13 H new ATOM 0 HE2 TYR A 79 8.419 5.423 -4.426 1.00 0.15 H new ATOM 0 HH TYR A 79 8.972 4.519 -6.369 1.00 0.19 H new ATOM 1166 N TYR A 80 3.079 2.516 -0.314 1.00 0.07 N ATOM 1167 CA TYR A 80 2.145 1.907 0.591 1.00 0.07 C ATOM 1168 C TYR A 80 2.035 0.444 0.277 1.00 0.09 C ATOM 1169 O TYR A 80 1.897 0.069 -0.874 1.00 0.13 O ATOM 1170 CB TYR A 80 0.779 2.550 0.444 1.00 0.07 C ATOM 1171 CG TYR A 80 0.657 3.900 1.088 1.00 0.07 C ATOM 1172 CD1 TYR A 80 1.159 5.040 0.477 1.00 0.09 C ATOM 1173 CD2 TYR A 80 0.016 4.029 2.306 1.00 0.09 C ATOM 1174 CE1 TYR A 80 1.021 6.279 1.073 1.00 0.11 C ATOM 1175 CE2 TYR A 80 -0.125 5.259 2.910 1.00 0.11 C ATOM 1176 CZ TYR A 80 0.377 6.381 2.291 1.00 0.11 C ATOM 1177 OH TYR A 80 0.228 7.609 2.889 1.00 0.16 O ATOM 0 H TYR A 80 2.849 2.380 -1.298 1.00 0.07 H new ATOM 0 HA TYR A 80 2.498 2.046 1.613 1.00 0.07 H new ATOM 0 HB2 TYR A 80 0.548 2.645 -0.617 1.00 0.07 H new ATOM 0 HB3 TYR A 80 0.030 1.886 0.875 1.00 0.07 H new ATOM 0 HD1 TYR A 80 1.663 4.958 -0.475 1.00 0.09 H new ATOM 0 HD2 TYR A 80 -0.381 3.150 2.792 1.00 0.09 H new ATOM 0 HE1 TYR A 80 1.414 7.162 0.590 1.00 0.11 H new ATOM 0 HE2 TYR A 80 -0.626 5.342 3.863 1.00 0.11 H new ATOM 0 HH TYR A 80 0.042 8.286 2.205 1.00 0.16 H new ATOM 1187 N ASN A 81 2.092 -0.385 1.278 1.00 0.10 N ATOM 1188 CA ASN A 81 1.940 -1.799 1.031 1.00 0.14 C ATOM 1189 C ASN A 81 0.547 -2.245 1.405 1.00 0.08 C ATOM 1190 O ASN A 81 -0.070 -1.718 2.326 1.00 0.11 O ATOM 1191 CB ASN A 81 3.015 -2.649 1.722 1.00 0.32 C ATOM 1192 CG ASN A 81 3.276 -2.278 3.163 1.00 0.60 C ATOM 1193 OD1 ASN A 81 2.419 -1.741 3.853 1.00 1.56 O ATOM 1194 ND2 ASN A 81 4.484 -2.563 3.627 1.00 0.33 N ATOM 0 H ASN A 81 2.239 -0.121 2.252 1.00 0.10 H new ATOM 0 HA ASN A 81 2.084 -1.959 -0.038 1.00 0.14 H new ATOM 0 HB2 ASN A 81 2.716 -3.696 1.678 1.00 0.32 H new ATOM 0 HB3 ASN A 81 3.946 -2.560 1.163 1.00 0.32 H new ATOM 0 HD21 ASN A 81 4.727 -2.334 4.591 1.00 0.33 H new ATOM 0 HD22 ASN A 81 5.171 -3.011 3.020 1.00 0.33 H new ATOM 1201 N LEU A 82 0.050 -3.195 0.650 1.00 0.06 N ATOM 1202 CA LEU A 82 -1.287 -3.696 0.835 1.00 0.06 C ATOM 1203 C LEU A 82 -1.208 -5.048 1.498 1.00 0.06 C ATOM 1204 O LEU A 82 -0.439 -5.918 1.087 1.00 0.07 O ATOM 1205 CB LEU A 82 -1.987 -3.833 -0.515 1.00 0.08 C ATOM 1206 CG LEU A 82 -3.428 -3.316 -0.595 1.00 0.11 C ATOM 1207 CD1 LEU A 82 -4.295 -4.288 -1.374 1.00 0.19 C ATOM 1208 CD2 LEU A 82 -4.011 -3.071 0.787 1.00 0.08 C ATOM 0 H LEU A 82 0.563 -3.642 -0.110 1.00 0.06 H new ATOM 0 HA LEU A 82 -1.854 -3.003 1.457 1.00 0.06 H new ATOM 0 HB2 LEU A 82 -1.394 -3.306 -1.262 1.00 0.08 H new ATOM 0 HB3 LEU A 82 -1.987 -4.887 -0.794 1.00 0.08 H new ATOM 0 HG LEU A 82 -3.411 -2.361 -1.119 1.00 0.11 H new ATOM 0 HD11 LEU A 82 -5.315 -3.907 -1.422 1.00 0.19 H new ATOM 0 HD12 LEU A 82 -3.901 -4.398 -2.384 1.00 0.19 H new ATOM 0 HD13 LEU A 82 -4.293 -5.257 -0.876 1.00 0.19 H new ATOM 0 HD21 LEU A 82 -5.033 -2.705 0.691 1.00 0.08 H new ATOM 0 HD22 LEU A 82 -4.011 -4.003 1.352 1.00 0.08 H new ATOM 0 HD23 LEU A 82 -3.408 -2.329 1.310 1.00 0.08 H new ATOM 1220 N TYR A 83 -1.973 -5.192 2.540 1.00 0.06 N ATOM 1221 CA TYR A 83 -2.024 -6.406 3.308 1.00 0.06 C ATOM 1222 C TYR A 83 -3.423 -6.971 3.286 1.00 0.06 C ATOM 1223 O TYR A 83 -4.392 -6.266 3.004 1.00 0.05 O ATOM 1224 CB TYR A 83 -1.626 -6.112 4.753 1.00 0.06 C ATOM 1225 CG TYR A 83 -0.192 -5.700 4.920 1.00 0.09 C ATOM 1226 CD1 TYR A 83 0.835 -6.603 4.693 1.00 0.11 C ATOM 1227 CD2 TYR A 83 0.136 -4.417 5.300 1.00 0.11 C ATOM 1228 CE1 TYR A 83 2.152 -6.229 4.840 1.00 0.14 C ATOM 1229 CE2 TYR A 83 1.448 -4.036 5.453 1.00 0.15 C ATOM 1230 CZ TYR A 83 2.451 -4.939 5.237 1.00 0.16 C ATOM 1231 OH TYR A 83 3.767 -4.560 5.350 1.00 0.19 O ATOM 0 H TYR A 83 -2.590 -4.458 2.888 1.00 0.06 H new ATOM 0 HA TYR A 83 -1.334 -7.130 2.874 1.00 0.06 H new ATOM 0 HB2 TYR A 83 -2.268 -5.322 5.142 1.00 0.06 H new ATOM 0 HB3 TYR A 83 -1.811 -7.000 5.358 1.00 0.06 H new ATOM 0 HD1 TYR A 83 0.599 -7.614 4.397 1.00 0.11 H new ATOM 0 HD2 TYR A 83 -0.650 -3.699 5.481 1.00 0.11 H new ATOM 0 HE1 TYR A 83 2.944 -6.937 4.647 1.00 0.14 H new ATOM 0 HE2 TYR A 83 1.686 -3.023 5.744 1.00 0.15 H new ATOM 0 HH TYR A 83 4.309 -5.066 4.710 1.00 0.19 H new ATOM 1241 N LYS A 84 -3.508 -8.246 3.559 1.00 0.07 N ATOM 1242 CA LYS A 84 -4.772 -8.907 3.761 1.00 0.08 C ATOM 1243 C LYS A 84 -5.301 -8.546 5.136 1.00 0.08 C ATOM 1244 O LYS A 84 -4.547 -8.022 5.945 1.00 0.08 O ATOM 1245 CB LYS A 84 -4.561 -10.411 3.650 1.00 0.09 C ATOM 1246 CG LYS A 84 -4.247 -10.859 2.244 1.00 0.10 C ATOM 1247 CD LYS A 84 -4.028 -12.357 2.166 1.00 0.11 C ATOM 1248 CE LYS A 84 -4.069 -12.843 0.735 1.00 0.17 C ATOM 1249 NZ LYS A 84 -4.044 -14.325 0.638 1.00 0.57 N1+ ATOM 0 H LYS A 84 -2.698 -8.860 3.648 1.00 0.07 H new ATOM 0 HA LYS A 84 -5.495 -8.592 3.009 1.00 0.08 H new ATOM 0 HB2 LYS A 84 -3.747 -10.708 4.311 1.00 0.09 H new ATOM 0 HB3 LYS A 84 -5.457 -10.925 3.998 1.00 0.09 H new ATOM 0 HG2 LYS A 84 -5.065 -10.576 1.581 1.00 0.10 H new ATOM 0 HG3 LYS A 84 -3.356 -10.342 1.888 1.00 0.10 H new ATOM 0 HD2 LYS A 84 -3.066 -12.610 2.611 1.00 0.11 H new ATOM 0 HD3 LYS A 84 -4.793 -12.870 2.749 1.00 0.11 H new ATOM 0 HE2 LYS A 84 -4.970 -12.465 0.252 1.00 0.17 H new ATOM 0 HE3 LYS A 84 -3.219 -12.432 0.190 1.00 0.17 H new ATOM 0 HZ1 LYS A 84 -4.074 -14.608 -0.362 1.00 0.57 H new ATOM 0 HZ2 LYS A 84 -3.172 -14.687 1.074 1.00 0.57 H new ATOM 0 HZ3 LYS A 84 -4.869 -14.719 1.134 1.00 0.57 H new ATOM 1263 N PRO A 85 -6.582 -8.813 5.430 1.00 0.08 N ATOM 1264 CA PRO A 85 -7.126 -8.616 6.777 1.00 0.09 C ATOM 1265 C PRO A 85 -6.331 -9.379 7.823 1.00 0.10 C ATOM 1266 O PRO A 85 -6.396 -9.083 9.014 1.00 0.12 O ATOM 1267 CB PRO A 85 -8.531 -9.187 6.710 1.00 0.10 C ATOM 1268 CG PRO A 85 -8.888 -9.243 5.263 1.00 0.11 C ATOM 1269 CD PRO A 85 -7.600 -9.274 4.476 1.00 0.10 C ATOM 0 HA PRO A 85 -7.094 -7.564 7.062 1.00 0.09 H new ATOM 0 HB2 PRO A 85 -8.570 -10.179 7.159 1.00 0.10 H new ATOM 0 HB3 PRO A 85 -9.233 -8.560 7.260 1.00 0.10 H new ATOM 0 HG2 PRO A 85 -9.488 -10.128 5.051 1.00 0.11 H new ATOM 0 HG3 PRO A 85 -9.487 -8.377 4.983 1.00 0.11 H new ATOM 0 HD2 PRO A 85 -7.380 -10.278 4.113 1.00 0.10 H new ATOM 0 HD3 PRO A 85 -7.651 -8.623 3.603 1.00 0.10 H new ATOM 1277 N ASP A 86 -5.585 -10.367 7.362 1.00 0.11 N ATOM 1278 CA ASP A 86 -4.764 -11.169 8.224 1.00 0.13 C ATOM 1279 C ASP A 86 -3.379 -10.575 8.343 1.00 0.11 C ATOM 1280 O ASP A 86 -2.516 -11.123 9.016 1.00 0.16 O ATOM 1281 CB ASP A 86 -4.647 -12.565 7.671 1.00 0.20 C ATOM 1282 CG ASP A 86 -5.937 -13.349 7.740 1.00 1.25 C ATOM 1283 OD1 ASP A 86 -6.721 -13.298 6.770 1.00 1.85 O ATOM 1284 OD2 ASP A 86 -6.178 -14.018 8.763 1.00 1.93 O1- ATOM 0 H ASP A 86 -5.538 -10.629 6.377 1.00 0.11 H new ATOM 0 HA ASP A 86 -5.231 -11.196 9.208 1.00 0.13 H new ATOM 0 HB2 ASP A 86 -4.319 -12.510 6.633 1.00 0.20 H new ATOM 0 HB3 ASP A 86 -3.874 -13.102 8.221 1.00 0.20 H new ATOM 1289 N GLY A 87 -3.170 -9.462 7.657 1.00 0.09 N ATOM 1290 CA GLY A 87 -1.890 -8.795 7.688 1.00 0.10 C ATOM 1291 C GLY A 87 -0.942 -9.340 6.639 1.00 0.10 C ATOM 1292 O GLY A 87 0.192 -8.897 6.526 1.00 0.11 O ATOM 0 H GLY A 87 -3.873 -9.007 7.075 1.00 0.09 H new ATOM 0 HA2 GLY A 87 -2.034 -7.727 7.527 1.00 0.10 H new ATOM 0 HA3 GLY A 87 -1.444 -8.912 8.676 1.00 0.10 H new ATOM 1296 N THR A 88 -1.412 -10.294 5.854 1.00 0.10 N ATOM 1297 CA THR A 88 -0.577 -10.923 4.851 1.00 0.10 C ATOM 1298 C THR A 88 -0.204 -9.948 3.738 1.00 0.08 C ATOM 1299 O THR A 88 -1.077 -9.391 3.073 1.00 0.09 O ATOM 1300 CB THR A 88 -1.284 -12.145 4.263 1.00 0.13 C ATOM 1301 OG1 THR A 88 -1.285 -13.213 5.217 1.00 0.17 O ATOM 1302 CG2 THR A 88 -0.623 -12.575 2.968 1.00 0.13 C ATOM 0 H THR A 88 -2.368 -10.648 5.893 1.00 0.10 H new ATOM 0 HA THR A 88 0.344 -11.241 5.340 1.00 0.10 H new ATOM 0 HB THR A 88 -2.317 -11.880 4.037 1.00 0.13 H new ATOM 0 HG1 THR A 88 -1.740 -13.992 4.835 1.00 0.17 H new ATOM 0 HG21 THR A 88 -1.141 -13.446 2.567 1.00 0.13 H new ATOM 0 HG22 THR A 88 -0.671 -11.759 2.247 1.00 0.13 H new ATOM 0 HG23 THR A 88 0.420 -12.829 3.159 1.00 0.13 H new ATOM 1310 N TYR A 89 1.098 -9.730 3.574 1.00 0.08 N ATOM 1311 CA TYR A 89 1.617 -8.887 2.503 1.00 0.08 C ATOM 1312 C TYR A 89 1.145 -9.333 1.131 1.00 0.08 C ATOM 1313 O TYR A 89 1.264 -10.499 0.752 1.00 0.11 O ATOM 1314 CB TYR A 89 3.138 -8.887 2.542 1.00 0.09 C ATOM 1315 CG TYR A 89 3.771 -8.025 1.476 1.00 0.09 C ATOM 1316 CD1 TYR A 89 4.244 -8.581 0.294 1.00 0.11 C ATOM 1317 CD2 TYR A 89 3.880 -6.650 1.644 1.00 0.12 C ATOM 1318 CE1 TYR A 89 4.806 -7.793 -0.689 1.00 0.14 C ATOM 1319 CE2 TYR A 89 4.445 -5.857 0.666 1.00 0.15 C ATOM 1320 CZ TYR A 89 4.906 -6.433 -0.498 1.00 0.16 C ATOM 1321 OH TYR A 89 5.455 -5.644 -1.482 1.00 0.20 O ATOM 0 H TYR A 89 1.818 -10.130 4.176 1.00 0.08 H new ATOM 0 HA TYR A 89 1.233 -7.881 2.669 1.00 0.08 H new ATOM 0 HB2 TYR A 89 3.468 -8.540 3.521 1.00 0.09 H new ATOM 0 HB3 TYR A 89 3.496 -9.910 2.430 1.00 0.09 H new ATOM 0 HD1 TYR A 89 4.171 -9.648 0.142 1.00 0.11 H new ATOM 0 HD2 TYR A 89 3.517 -6.195 2.554 1.00 0.12 H new ATOM 0 HE1 TYR A 89 5.166 -8.241 -1.604 1.00 0.14 H new ATOM 0 HE2 TYR A 89 4.526 -4.790 0.812 1.00 0.15 H new ATOM 0 HH TYR A 89 5.393 -4.702 -1.219 1.00 0.20 H new ATOM 1331 N LEU A 90 0.611 -8.369 0.411 1.00 0.07 N ATOM 1332 CA LEU A 90 0.155 -8.553 -0.949 1.00 0.07 C ATOM 1333 C LEU A 90 1.121 -7.884 -1.929 1.00 0.06 C ATOM 1334 O LEU A 90 1.688 -8.542 -2.804 1.00 0.08 O ATOM 1335 CB LEU A 90 -1.228 -7.937 -1.055 1.00 0.08 C ATOM 1336 CG LEU A 90 -2.270 -8.566 -0.133 1.00 0.09 C ATOM 1337 CD1 LEU A 90 -3.485 -7.671 -0.033 1.00 0.12 C ATOM 1338 CD2 LEU A 90 -2.664 -9.945 -0.628 1.00 0.12 C ATOM 0 H LEU A 90 0.480 -7.420 0.761 1.00 0.07 H new ATOM 0 HA LEU A 90 0.116 -9.613 -1.200 1.00 0.07 H new ATOM 0 HB2 LEU A 90 -1.157 -6.873 -0.830 1.00 0.08 H new ATOM 0 HB3 LEU A 90 -1.573 -8.023 -2.085 1.00 0.08 H new ATOM 0 HG LEU A 90 -1.833 -8.675 0.859 1.00 0.09 H new ATOM 0 HD11 LEU A 90 -4.221 -8.130 0.627 1.00 0.12 H new ATOM 0 HD12 LEU A 90 -3.191 -6.702 0.369 1.00 0.12 H new ATOM 0 HD13 LEU A 90 -3.920 -7.536 -1.023 1.00 0.12 H new ATOM 0 HD21 LEU A 90 -3.407 -10.374 0.044 1.00 0.12 H new ATOM 0 HD22 LEU A 90 -3.084 -9.865 -1.631 1.00 0.12 H new ATOM 0 HD23 LEU A 90 -1.784 -10.588 -0.654 1.00 0.12 H new ATOM 1350 N PHE A 91 1.312 -6.574 -1.758 1.00 0.06 N ATOM 1351 CA PHE A 91 2.266 -5.809 -2.579 1.00 0.06 C ATOM 1352 C PHE A 91 2.588 -4.460 -1.969 1.00 0.05 C ATOM 1353 O PHE A 91 2.012 -4.063 -0.963 1.00 0.07 O ATOM 1354 CB PHE A 91 1.754 -5.559 -4.003 1.00 0.07 C ATOM 1355 CG PHE A 91 0.375 -4.977 -4.097 1.00 0.08 C ATOM 1356 CD1 PHE A 91 -0.719 -5.800 -4.286 1.00 0.12 C ATOM 1357 CD2 PHE A 91 0.172 -3.603 -4.013 1.00 0.08 C ATOM 1358 CE1 PHE A 91 -1.985 -5.270 -4.390 1.00 0.15 C ATOM 1359 CE2 PHE A 91 -1.088 -3.075 -4.113 1.00 0.10 C ATOM 1360 CZ PHE A 91 -2.168 -3.906 -4.302 1.00 0.13 C ATOM 0 H PHE A 91 0.821 -6.017 -1.059 1.00 0.06 H new ATOM 0 HA PHE A 91 3.161 -6.430 -2.616 1.00 0.06 H new ATOM 0 HB2 PHE A 91 2.449 -4.888 -4.508 1.00 0.07 H new ATOM 0 HB3 PHE A 91 1.770 -6.503 -4.548 1.00 0.07 H new ATOM 0 HD1 PHE A 91 -0.579 -6.869 -4.353 1.00 0.12 H new ATOM 0 HD2 PHE A 91 1.017 -2.946 -3.867 1.00 0.08 H new ATOM 0 HE1 PHE A 91 -2.833 -5.921 -4.540 1.00 0.15 H new ATOM 0 HE2 PHE A 91 -1.233 -2.007 -4.044 1.00 0.10 H new ATOM 0 HZ PHE A 91 -3.161 -3.489 -4.382 1.00 0.13 H new ATOM 1370 N THR A 92 3.517 -3.768 -2.612 1.00 0.05 N ATOM 1371 CA THR A 92 3.847 -2.397 -2.281 1.00 0.05 C ATOM 1372 C THR A 92 3.514 -1.509 -3.463 1.00 0.05 C ATOM 1373 O THR A 92 3.954 -1.761 -4.577 1.00 0.09 O ATOM 1374 CB THR A 92 5.331 -2.222 -1.930 1.00 0.08 C ATOM 1375 OG1 THR A 92 5.668 -2.995 -0.764 1.00 0.14 O ATOM 1376 CG2 THR A 92 5.633 -0.753 -1.692 1.00 0.09 C ATOM 0 H THR A 92 4.065 -4.149 -3.383 1.00 0.05 H new ATOM 0 HA THR A 92 3.263 -2.120 -1.404 1.00 0.05 H new ATOM 0 HB THR A 92 5.934 -2.579 -2.765 1.00 0.08 H new ATOM 0 HG1 THR A 92 6.568 -2.753 -0.460 1.00 0.14 H new ATOM 0 HG21 THR A 92 6.688 -0.634 -1.443 1.00 0.09 H new ATOM 0 HG22 THR A 92 5.407 -0.184 -2.594 1.00 0.09 H new ATOM 0 HG23 THR A 92 5.022 -0.385 -0.868 1.00 0.09 H new ATOM 1384 N LEU A 93 2.739 -0.483 -3.225 1.00 0.05 N ATOM 1385 CA LEU A 93 2.278 0.370 -4.286 1.00 0.05 C ATOM 1386 C LEU A 93 2.850 1.763 -4.137 1.00 0.06 C ATOM 1387 O LEU A 93 3.379 2.134 -3.087 1.00 0.06 O ATOM 1388 CB LEU A 93 0.764 0.404 -4.275 1.00 0.05 C ATOM 1389 CG LEU A 93 0.154 1.163 -3.109 1.00 0.05 C ATOM 1390 CD1 LEU A 93 -0.209 2.589 -3.514 1.00 0.06 C ATOM 1391 CD2 LEU A 93 -1.048 0.406 -2.589 1.00 0.06 C ATOM 0 H LEU A 93 2.412 -0.217 -2.296 1.00 0.05 H new ATOM 0 HA LEU A 93 2.619 -0.026 -5.242 1.00 0.05 H new ATOM 0 HB2 LEU A 93 0.418 0.855 -5.205 1.00 0.05 H new ATOM 0 HB3 LEU A 93 0.391 -0.620 -4.259 1.00 0.05 H new ATOM 0 HG LEU A 93 0.888 1.239 -2.307 1.00 0.05 H new ATOM 0 HD11 LEU A 93 -0.644 3.110 -2.661 1.00 0.06 H new ATOM 0 HD12 LEU A 93 0.689 3.114 -3.841 1.00 0.06 H new ATOM 0 HD13 LEU A 93 -0.932 2.563 -4.330 1.00 0.06 H new ATOM 0 HD21 LEU A 93 -1.486 0.950 -1.752 1.00 0.06 H new ATOM 0 HD22 LEU A 93 -1.787 0.306 -3.384 1.00 0.06 H new ATOM 0 HD23 LEU A 93 -0.738 -0.584 -2.255 1.00 0.06 H new ATOM 1403 N ASN A 94 2.729 2.514 -5.200 1.00 0.06 N ATOM 1404 CA ASN A 94 3.139 3.899 -5.241 1.00 0.08 C ATOM 1405 C ASN A 94 1.884 4.729 -5.156 1.00 0.09 C ATOM 1406 O ASN A 94 0.973 4.534 -5.940 1.00 0.15 O ATOM 1407 CB ASN A 94 3.844 4.180 -6.567 1.00 0.09 C ATOM 1408 CG ASN A 94 4.514 5.540 -6.641 1.00 0.19 C ATOM 1409 OD1 ASN A 94 4.057 6.515 -6.049 1.00 1.15 O ATOM 1410 ND2 ASN A 94 5.604 5.612 -7.393 1.00 0.87 N ATOM 0 H ASN A 94 2.336 2.177 -6.079 1.00 0.06 H new ATOM 0 HA ASN A 94 3.822 4.132 -4.424 1.00 0.08 H new ATOM 0 HB2 ASN A 94 4.595 3.408 -6.737 1.00 0.09 H new ATOM 0 HB3 ASN A 94 3.117 4.101 -7.376 1.00 0.09 H new ATOM 0 HD21 ASN A 94 6.095 6.500 -7.496 1.00 0.87 H new ATOM 0 HD22 ASN A 94 5.952 4.779 -7.868 1.00 0.87 H new ATOM 1417 N CYS A 95 1.816 5.626 -4.205 1.00 0.07 N ATOM 1418 CA CYS A 95 0.632 6.430 -4.041 1.00 0.07 C ATOM 1419 C CYS A 95 0.596 7.483 -5.129 1.00 0.08 C ATOM 1420 O CYS A 95 -0.439 7.732 -5.739 1.00 0.10 O ATOM 1421 CB CYS A 95 0.642 7.098 -2.670 1.00 0.09 C ATOM 1422 SG CYS A 95 1.752 8.510 -2.532 1.00 0.18 S ATOM 0 H CYS A 95 2.562 5.817 -3.536 1.00 0.07 H new ATOM 0 HA CYS A 95 -0.253 5.798 -4.114 1.00 0.07 H new ATOM 0 HB2 CYS A 95 -0.371 7.424 -2.432 1.00 0.09 H new ATOM 0 HB3 CYS A 95 0.923 6.357 -1.921 1.00 0.09 H new ATOM 0 HG CYS A 95 2.384 8.456 -1.397 1.00 0.18 H new ATOM 1428 N LYS A 96 1.764 8.035 -5.411 1.00 0.09 N ATOM 1429 CA LYS A 96 1.888 9.182 -6.279 1.00 0.10 C ATOM 1430 C LYS A 96 1.556 8.820 -7.708 1.00 0.11 C ATOM 1431 O LYS A 96 1.089 9.657 -8.482 1.00 0.17 O ATOM 1432 CB LYS A 96 3.299 9.750 -6.167 1.00 0.10 C ATOM 1433 CG LYS A 96 3.488 10.594 -4.943 1.00 0.11 C ATOM 1434 CD LYS A 96 3.014 12.008 -5.169 1.00 0.18 C ATOM 1435 CE LYS A 96 3.830 12.950 -4.326 1.00 0.22 C ATOM 1436 NZ LYS A 96 3.481 14.374 -4.569 1.00 0.31 N1+ ATOM 0 H LYS A 96 2.652 7.696 -5.041 1.00 0.09 H new ATOM 0 HA LYS A 96 1.174 9.944 -5.967 1.00 0.10 H new ATOM 0 HB2 LYS A 96 4.016 8.929 -6.152 1.00 0.10 H new ATOM 0 HB3 LYS A 96 3.517 10.347 -7.052 1.00 0.10 H new ATOM 0 HG2 LYS A 96 2.941 10.155 -4.109 1.00 0.11 H new ATOM 0 HG3 LYS A 96 4.542 10.602 -4.664 1.00 0.11 H new ATOM 0 HD2 LYS A 96 3.109 12.271 -6.223 1.00 0.18 H new ATOM 0 HD3 LYS A 96 1.958 12.095 -4.912 1.00 0.18 H new ATOM 0 HE2 LYS A 96 3.677 12.716 -3.272 1.00 0.22 H new ATOM 0 HE3 LYS A 96 4.889 12.797 -4.536 1.00 0.22 H new ATOM 0 HZ1 LYS A 96 4.069 14.983 -3.966 1.00 0.31 H new ATOM 0 HZ2 LYS A 96 3.651 14.608 -5.568 1.00 0.31 H new ATOM 0 HZ3 LYS A 96 2.478 14.529 -4.344 1.00 0.31 H new ATOM 1450 N THR A 97 1.777 7.567 -8.055 1.00 0.11 N ATOM 1451 CA THR A 97 1.537 7.119 -9.405 1.00 0.11 C ATOM 1452 C THR A 97 0.467 6.033 -9.444 1.00 0.11 C ATOM 1453 O THR A 97 -0.110 5.752 -10.495 1.00 0.12 O ATOM 1454 CB THR A 97 2.837 6.597 -10.021 1.00 0.12 C ATOM 1455 OG1 THR A 97 3.155 5.313 -9.475 1.00 0.11 O ATOM 1456 CG2 THR A 97 3.971 7.565 -9.717 1.00 0.15 C ATOM 0 H THR A 97 2.121 6.846 -7.420 1.00 0.11 H new ATOM 0 HA THR A 97 1.178 7.968 -9.986 1.00 0.11 H new ATOM 0 HB THR A 97 2.708 6.509 -11.100 1.00 0.12 H new ATOM 0 HG1 THR A 97 4.107 5.126 -9.613 1.00 0.11 H new ATOM 0 HG21 THR A 97 4.896 7.191 -10.156 1.00 0.15 H new ATOM 0 HG22 THR A 97 3.738 8.543 -10.139 1.00 0.15 H new ATOM 0 HG23 THR A 97 4.093 7.655 -8.638 1.00 0.15 H new ATOM 1464 N GLY A 98 0.206 5.424 -8.287 1.00 0.10 N ATOM 1465 CA GLY A 98 -0.770 4.361 -8.212 1.00 0.10 C ATOM 1466 C GLY A 98 -0.235 3.068 -8.794 1.00 0.10 C ATOM 1467 O GLY A 98 -0.994 2.145 -9.098 1.00 0.13 O ATOM 0 H GLY A 98 0.658 5.653 -7.402 1.00 0.10 H new ATOM 0 HA2 GLY A 98 -1.056 4.202 -7.172 1.00 0.10 H new ATOM 0 HA3 GLY A 98 -1.672 4.656 -8.749 1.00 0.10 H new ATOM 1471 N TYR A 99 1.083 3.024 -8.974 1.00 0.10 N ATOM 1472 CA TYR A 99 1.779 1.836 -9.408 1.00 0.12 C ATOM 1473 C TYR A 99 1.799 0.832 -8.269 1.00 0.09 C ATOM 1474 O TYR A 99 1.524 1.190 -7.131 1.00 0.09 O ATOM 1475 CB TYR A 99 3.207 2.226 -9.792 1.00 0.18 C ATOM 1476 CG TYR A 99 3.886 1.275 -10.736 1.00 0.33 C ATOM 1477 CD1 TYR A 99 3.619 1.329 -12.091 1.00 0.43 C ATOM 1478 CD2 TYR A 99 4.802 0.341 -10.278 1.00 0.48 C ATOM 1479 CE1 TYR A 99 4.245 0.471 -12.975 1.00 0.60 C ATOM 1480 CE2 TYR A 99 5.433 -0.522 -11.150 1.00 0.64 C ATOM 1481 CZ TYR A 99 5.152 -0.453 -12.499 1.00 0.69 C ATOM 1482 OH TYR A 99 5.776 -1.313 -13.370 1.00 0.85 O ATOM 0 H TYR A 99 1.695 3.825 -8.819 1.00 0.10 H new ATOM 0 HA TYR A 99 1.280 1.388 -10.267 1.00 0.12 H new ATOM 0 HB2 TYR A 99 3.189 3.216 -10.247 1.00 0.18 H new ATOM 0 HB3 TYR A 99 3.805 2.303 -8.884 1.00 0.18 H new ATOM 0 HD1 TYR A 99 2.910 2.053 -12.465 1.00 0.43 H new ATOM 0 HD2 TYR A 99 5.025 0.288 -9.223 1.00 0.48 H new ATOM 0 HE1 TYR A 99 4.026 0.523 -14.031 1.00 0.60 H new ATOM 0 HE2 TYR A 99 6.142 -1.247 -10.779 1.00 0.64 H new ATOM 0 HH TYR A 99 6.385 -1.898 -12.872 1.00 0.85 H new ATOM 1492 N PHE A 100 2.112 -0.411 -8.566 1.00 0.10 N ATOM 1493 CA PHE A 100 2.237 -1.418 -7.528 1.00 0.09 C ATOM 1494 C PHE A 100 3.235 -2.492 -7.907 1.00 0.10 C ATOM 1495 O PHE A 100 3.283 -2.953 -9.046 1.00 0.13 O ATOM 1496 CB PHE A 100 0.878 -2.020 -7.161 1.00 0.10 C ATOM 1497 CG PHE A 100 0.050 -2.450 -8.337 1.00 0.13 C ATOM 1498 CD1 PHE A 100 -0.822 -1.569 -8.951 1.00 0.13 C ATOM 1499 CD2 PHE A 100 0.156 -3.739 -8.829 1.00 0.17 C ATOM 1500 CE1 PHE A 100 -1.578 -1.968 -10.035 1.00 0.16 C ATOM 1501 CE2 PHE A 100 -0.597 -4.146 -9.912 1.00 0.20 C ATOM 1502 CZ PHE A 100 -1.495 -3.232 -10.504 1.00 0.20 C ATOM 0 H PHE A 100 2.284 -0.750 -9.512 1.00 0.10 H new ATOM 0 HA PHE A 100 2.622 -0.918 -6.640 1.00 0.09 H new ATOM 0 HB2 PHE A 100 1.039 -2.881 -6.512 1.00 0.10 H new ATOM 0 HB3 PHE A 100 0.314 -1.287 -6.584 1.00 0.10 H new ATOM 0 HD1 PHE A 100 -0.912 -0.559 -8.579 1.00 0.13 H new ATOM 0 HD2 PHE A 100 0.836 -4.435 -8.360 1.00 0.17 H new ATOM 0 HE1 PHE A 100 -2.242 -1.263 -10.513 1.00 0.16 H new ATOM 0 HE2 PHE A 100 -0.500 -5.149 -10.301 1.00 0.20 H new ATOM 0 HZ PHE A 100 -2.115 -3.543 -11.331 1.00 0.20 H new ATOM 1512 N VAL A 101 4.027 -2.873 -6.926 1.00 0.08 N ATOM 1513 CA VAL A 101 5.127 -3.791 -7.116 1.00 0.09 C ATOM 1514 C VAL A 101 4.819 -5.098 -6.408 1.00 0.10 C ATOM 1515 O VAL A 101 4.204 -5.101 -5.344 1.00 0.12 O ATOM 1516 CB VAL A 101 6.451 -3.200 -6.557 1.00 0.10 C ATOM 1517 CG1 VAL A 101 6.508 -1.695 -6.763 1.00 0.12 C ATOM 1518 CG2 VAL A 101 6.642 -3.539 -5.085 1.00 0.10 C ATOM 0 H VAL A 101 3.922 -2.549 -5.964 1.00 0.08 H new ATOM 0 HA VAL A 101 5.252 -3.963 -8.185 1.00 0.09 H new ATOM 0 HB VAL A 101 7.267 -3.658 -7.115 1.00 0.10 H new ATOM 0 HG11 VAL A 101 7.445 -1.308 -6.362 1.00 0.12 H new ATOM 0 HG12 VAL A 101 6.449 -1.471 -7.828 1.00 0.12 H new ATOM 0 HG13 VAL A 101 5.671 -1.225 -6.246 1.00 0.12 H new ATOM 0 HG21 VAL A 101 7.579 -3.108 -4.731 1.00 0.10 H new ATOM 0 HG22 VAL A 101 5.813 -3.130 -4.507 1.00 0.10 H new ATOM 0 HG23 VAL A 101 6.671 -4.622 -4.962 1.00 0.10 H new ATOM 1528 N GLY A 102 5.234 -6.198 -6.994 1.00 0.11 N ATOM 1529 CA GLY A 102 5.015 -7.481 -6.365 1.00 0.16 C ATOM 1530 C GLY A 102 6.232 -7.925 -5.589 1.00 0.23 C ATOM 1531 O GLY A 102 7.229 -7.207 -5.542 1.00 0.49 O ATOM 0 H GLY A 102 5.718 -6.232 -7.891 1.00 0.11 H new ATOM 0 HA2 GLY A 102 4.157 -7.419 -5.696 1.00 0.16 H new ATOM 0 HA3 GLY A 102 4.774 -8.225 -7.125 1.00 0.16 H new