USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 465 hydrogens (19 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 NoAdj-H: A1129 DA2 HXT : A1129 DA2 OXT : A1129 DA2 C :(short bond) USER MOD Set 1.1: A 117 THR OG1 : rot 180:sc= -0.738 USER MOD Set 1.2: A 121 ASN : amide:sc= -2.13 X(o=-2.9,f=-3!) USER MOD Set 2.1: A 80 MET CE :methyl 154:sc= -0.25 (180deg=-1.02) USER MOD Set 2.2: A 89 CYS SG : rot 180:sc= 0.0534 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 67 THR OG1 : rot 146:sc= 1.35 USER MOD Single : A 68 GLN : amide:sc= -1.68! C(o=-1.7!,f=-7.5!) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 HIS : no HD1:sc= -0.452 X(o=-0.45,f=0) USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ -168:sc= 1.25 (180deg=1.17) USER MOD Single : A 78 LYS NZ :NH3+ 172:sc= 1.23 (180deg=1.06) USER MOD Single : A 79 CYS SG : rot -15:sc= -0.212 USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD Single : A 88 GLN : amide:sc=-0.00656 X(o=-0.0066,f=-0.0066) USER MOD Single : A 90 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 ASN : amide:sc= 1.23 K(o=1.2,f=-0.082) USER MOD Single : A 103 THR OG1 : rot 180:sc= -0.214 USER MOD Single : A 107 THR OG1 : rot 180:sc= -0.47 USER MOD Single : A 111 TYR OH : rot -129:sc= 0.118 USER MOD Single : A 113 ASN : amide:sc= 1.31 K(o=1.3,f=-6.6!) USER MOD Single : A 123 LYS NZ :NH3+ -141:sc= 1.31 (180deg=0.581) USER MOD Single : A1129 DA2 NH2 :NH3+ -115:sc= -0.469 (180deg=-4.65!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 65 18.973 -0.213 3.855 1.00 0.00 N ATOM 2 CA ALA A 65 18.085 -0.654 2.785 1.00 0.00 C ATOM 3 C ALA A 65 18.882 -1.149 1.597 1.00 0.00 C ATOM 4 O ALA A 65 19.513 -0.365 0.882 1.00 0.00 O ATOM 5 CB ALA A 65 17.139 0.464 2.363 1.00 0.00 C ATOM 0 HA ALA A 65 17.485 -1.480 3.167 1.00 0.00 H new ATOM 0 HB1 ALA A 65 16.488 0.108 1.564 1.00 0.00 H new ATOM 0 HB2 ALA A 65 16.533 0.769 3.216 1.00 0.00 H new ATOM 0 HB3 ALA A 65 17.718 1.316 2.007 1.00 0.00 H new ATOM 13 N SER A 66 18.898 -2.450 1.410 1.00 0.00 N ATOM 14 CA SER A 66 19.547 -3.050 0.270 1.00 0.00 C ATOM 15 C SER A 66 18.639 -2.840 -0.937 1.00 0.00 C ATOM 16 O SER A 66 19.090 -2.555 -2.048 1.00 0.00 O ATOM 17 CB SER A 66 19.745 -4.536 0.537 1.00 0.00 C ATOM 18 OG SER A 66 20.322 -4.740 1.829 1.00 0.00 O ATOM 0 H SER A 66 18.462 -3.119 2.044 1.00 0.00 H new ATOM 0 HA SER A 66 20.522 -2.600 0.084 1.00 0.00 H new ATOM 0 HB2 SER A 66 18.788 -5.054 0.474 1.00 0.00 H new ATOM 0 HB3 SER A 66 20.391 -4.966 -0.228 1.00 0.00 H new ATOM 0 HG SER A 66 20.441 -5.700 1.986 1.00 0.00 H new ATOM 24 N THR A 67 17.361 -2.919 -0.669 1.00 0.00 N ATOM 25 CA THR A 67 16.346 -2.695 -1.625 1.00 0.00 C ATOM 26 C THR A 67 15.902 -1.263 -1.435 1.00 0.00 C ATOM 27 O THR A 67 15.313 -0.917 -0.408 1.00 0.00 O ATOM 28 CB THR A 67 15.167 -3.647 -1.362 1.00 0.00 C ATOM 29 OG1 THR A 67 15.659 -5.000 -1.247 1.00 0.00 O ATOM 30 CG2 THR A 67 14.138 -3.581 -2.481 1.00 0.00 C ATOM 0 H THR A 67 17.002 -3.150 0.257 1.00 0.00 H new ATOM 0 HA THR A 67 16.702 -2.872 -2.640 1.00 0.00 H new ATOM 0 HB THR A 67 14.684 -3.339 -0.435 1.00 0.00 H new ATOM 0 HG1 THR A 67 15.115 -5.492 -0.597 1.00 0.00 H new ATOM 0 HG21 THR A 67 13.319 -4.266 -2.263 1.00 0.00 H new ATOM 0 HG22 THR A 67 13.750 -2.565 -2.559 1.00 0.00 H new ATOM 0 HG23 THR A 67 14.607 -3.864 -3.423 1.00 0.00 H new ATOM 38 N GLN A 68 16.247 -0.439 -2.363 1.00 0.00 N ATOM 39 CA GLN A 68 15.957 0.953 -2.275 1.00 0.00 C ATOM 40 C GLN A 68 14.580 1.280 -2.816 1.00 0.00 C ATOM 41 O GLN A 68 14.278 0.990 -3.983 1.00 0.00 O ATOM 42 CB GLN A 68 17.041 1.757 -2.966 1.00 0.00 C ATOM 43 CG GLN A 68 18.359 1.810 -2.205 1.00 0.00 C ATOM 44 CD GLN A 68 18.258 2.569 -0.884 1.00 0.00 C ATOM 45 OE1 GLN A 68 17.218 2.605 -0.231 1.00 0.00 O ATOM 46 NE2 GLN A 68 19.318 3.198 -0.497 1.00 0.00 N ATOM 0 H GLN A 68 16.742 -0.713 -3.212 1.00 0.00 H new ATOM 0 HA GLN A 68 15.945 1.231 -1.221 1.00 0.00 H new ATOM 0 HB2 GLN A 68 17.221 1.331 -3.953 1.00 0.00 H new ATOM 0 HB3 GLN A 68 16.681 2.775 -3.119 1.00 0.00 H new ATOM 0 HG2 GLN A 68 18.699 0.793 -2.008 1.00 0.00 H new ATOM 0 HG3 GLN A 68 19.115 2.283 -2.832 1.00 0.00 H new ATOM 0 HE21 GLN A 68 20.170 3.153 -1.056 1.00 0.00 H new ATOM 0 HE22 GLN A 68 19.303 3.739 0.367 1.00 0.00 H new ATOM 55 N PRO A 69 13.704 1.840 -1.948 1.00 0.00 N ATOM 56 CA PRO A 69 12.341 2.243 -2.303 1.00 0.00 C ATOM 57 C PRO A 69 12.282 3.086 -3.568 1.00 0.00 C ATOM 58 O PRO A 69 13.070 4.027 -3.753 1.00 0.00 O ATOM 59 CB PRO A 69 11.916 3.090 -1.108 1.00 0.00 C ATOM 60 CG PRO A 69 12.631 2.479 0.028 1.00 0.00 C ATOM 61 CD PRO A 69 13.976 2.095 -0.511 1.00 0.00 C ATOM 0 HA PRO A 69 11.707 1.380 -2.504 1.00 0.00 H new ATOM 0 HB2 PRO A 69 12.194 4.136 -1.240 1.00 0.00 H new ATOM 0 HB3 PRO A 69 10.836 3.063 -0.962 1.00 0.00 H new ATOM 0 HG2 PRO A 69 12.725 3.181 0.857 1.00 0.00 H new ATOM 0 HG3 PRO A 69 12.096 1.608 0.407 1.00 0.00 H new ATOM 0 HD2 PRO A 69 14.707 2.892 -0.375 1.00 0.00 H new ATOM 0 HD3 PRO A 69 14.372 1.210 -0.013 1.00 0.00 H new ATOM 69 N THR A 70 11.349 2.758 -4.422 1.00 0.00 N ATOM 70 CA THR A 70 11.161 3.470 -5.667 1.00 0.00 C ATOM 71 C THR A 70 10.398 4.779 -5.383 1.00 0.00 C ATOM 72 O THR A 70 10.440 5.743 -6.151 1.00 0.00 O ATOM 73 CB THR A 70 10.403 2.579 -6.710 1.00 0.00 C ATOM 74 OG1 THR A 70 10.456 3.165 -8.014 1.00 0.00 O ATOM 75 CG2 THR A 70 8.940 2.362 -6.311 1.00 0.00 C ATOM 0 H THR A 70 10.695 1.989 -4.278 1.00 0.00 H new ATOM 0 HA THR A 70 12.131 3.712 -6.101 1.00 0.00 H new ATOM 0 HB THR A 70 10.905 1.612 -6.727 1.00 0.00 H new ATOM 0 HG1 THR A 70 9.978 2.592 -8.650 1.00 0.00 H new ATOM 0 HG21 THR A 70 8.448 1.740 -7.058 1.00 0.00 H new ATOM 0 HG22 THR A 70 8.897 1.867 -5.341 1.00 0.00 H new ATOM 0 HG23 THR A 70 8.433 3.325 -6.249 1.00 0.00 H new ATOM 83 N HIS A 71 9.746 4.804 -4.252 1.00 0.00 N ATOM 84 CA HIS A 71 9.014 5.933 -3.786 1.00 0.00 C ATOM 85 C HIS A 71 9.266 5.993 -2.293 1.00 0.00 C ATOM 86 O HIS A 71 9.278 4.950 -1.631 1.00 0.00 O ATOM 87 CB HIS A 71 7.510 5.740 -4.092 1.00 0.00 C ATOM 88 CG HIS A 71 6.626 6.934 -3.809 1.00 0.00 C ATOM 89 ND1 HIS A 71 5.712 7.435 -4.700 1.00 0.00 N ATOM 90 CD2 HIS A 71 6.489 7.680 -2.686 1.00 0.00 C ATOM 91 CE1 HIS A 71 5.067 8.436 -4.109 1.00 0.00 C ATOM 92 NE2 HIS A 71 5.502 8.629 -2.878 1.00 0.00 N ATOM 0 H HIS A 71 9.714 4.009 -3.614 1.00 0.00 H new ATOM 0 HA HIS A 71 9.322 6.859 -4.271 1.00 0.00 H new ATOM 0 HB2 HIS A 71 7.403 5.473 -5.143 1.00 0.00 H new ATOM 0 HB3 HIS A 71 7.145 4.894 -3.509 1.00 0.00 H new ATOM 0 HD2 HIS A 71 7.063 7.553 -1.780 1.00 0.00 H new ATOM 0 HE1 HIS A 71 4.286 9.017 -4.577 1.00 0.00 H new ATOM 0 HE2 HIS A 71 5.179 9.329 -2.210 1.00 0.00 H new ATOM 100 N SER A 72 9.519 7.159 -1.783 1.00 0.00 N ATOM 101 CA SER A 72 9.780 7.325 -0.390 1.00 0.00 C ATOM 102 C SER A 72 8.458 7.309 0.383 1.00 0.00 C ATOM 103 O SER A 72 7.659 8.247 0.311 1.00 0.00 O ATOM 104 CB SER A 72 10.568 8.625 -0.152 1.00 0.00 C ATOM 105 OG SER A 72 10.976 8.755 1.204 1.00 0.00 O ATOM 0 H SER A 72 9.550 8.023 -2.324 1.00 0.00 H new ATOM 0 HA SER A 72 10.393 6.500 -0.026 1.00 0.00 H new ATOM 0 HB2 SER A 72 11.445 8.642 -0.799 1.00 0.00 H new ATOM 0 HB3 SER A 72 9.951 9.480 -0.429 1.00 0.00 H new ATOM 0 HG SER A 72 11.475 9.591 1.317 1.00 0.00 H new ATOM 111 N TRP A 73 8.214 6.218 1.046 1.00 0.00 N ATOM 112 CA TRP A 73 7.039 6.038 1.857 1.00 0.00 C ATOM 113 C TRP A 73 7.429 5.953 3.298 1.00 0.00 C ATOM 114 O TRP A 73 8.540 5.525 3.608 1.00 0.00 O ATOM 115 CB TRP A 73 6.303 4.759 1.472 1.00 0.00 C ATOM 116 CG TRP A 73 5.642 4.819 0.147 1.00 0.00 C ATOM 117 CD1 TRP A 73 5.986 4.148 -0.986 1.00 0.00 C ATOM 118 CD2 TRP A 73 4.512 5.616 -0.183 1.00 0.00 C ATOM 119 NE1 TRP A 73 5.120 4.473 -1.996 1.00 0.00 N ATOM 120 CE2 TRP A 73 4.211 5.374 -1.525 1.00 0.00 C ATOM 121 CE3 TRP A 73 3.723 6.511 0.539 1.00 0.00 C ATOM 122 CZ2 TRP A 73 3.156 5.993 -2.166 1.00 0.00 C ATOM 123 CZ3 TRP A 73 2.678 7.122 -0.099 1.00 0.00 C ATOM 124 CH2 TRP A 73 2.406 6.857 -1.438 1.00 0.00 C ATOM 0 H TRP A 73 8.836 5.410 1.040 1.00 0.00 H new ATOM 0 HA TRP A 73 6.380 6.891 1.693 1.00 0.00 H new ATOM 0 HB2 TRP A 73 7.010 3.930 1.476 1.00 0.00 H new ATOM 0 HB3 TRP A 73 5.552 4.542 2.232 1.00 0.00 H new ATOM 0 HD1 TRP A 73 6.816 3.463 -1.075 1.00 0.00 H new ATOM 0 HE1 TRP A 73 5.150 4.102 -2.946 1.00 0.00 H new ATOM 0 HE3 TRP A 73 3.932 6.717 1.578 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 2.937 5.797 -3.205 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 2.056 7.819 0.443 1.00 0.00 H new ATOM 0 HH2 TRP A 73 1.573 7.354 -1.912 1.00 0.00 H new ATOM 135 N LYS A 74 6.548 6.364 4.180 1.00 0.00 N ATOM 136 CA LYS A 74 6.803 6.232 5.582 1.00 0.00 C ATOM 137 C LYS A 74 5.570 5.655 6.263 1.00 0.00 C ATOM 138 O LYS A 74 4.471 5.674 5.701 1.00 0.00 O ATOM 139 CB LYS A 74 7.194 7.561 6.237 1.00 0.00 C ATOM 140 CG LYS A 74 6.049 8.505 6.459 1.00 0.00 C ATOM 141 CD LYS A 74 6.484 9.696 7.266 1.00 0.00 C ATOM 142 CE LYS A 74 5.290 10.469 7.742 1.00 0.00 C ATOM 143 NZ LYS A 74 4.537 11.108 6.641 1.00 0.00 N ATOM 0 H LYS A 74 5.652 6.791 3.945 1.00 0.00 H new ATOM 0 HA LYS A 74 7.652 5.560 5.703 1.00 0.00 H new ATOM 0 HB2 LYS A 74 7.669 7.353 7.196 1.00 0.00 H new ATOM 0 HB3 LYS A 74 7.939 8.054 5.613 1.00 0.00 H new ATOM 0 HG2 LYS A 74 5.654 8.836 5.499 1.00 0.00 H new ATOM 0 HG3 LYS A 74 5.240 7.987 6.975 1.00 0.00 H new ATOM 0 HD2 LYS A 74 7.077 9.368 8.120 1.00 0.00 H new ATOM 0 HD3 LYS A 74 7.124 10.339 6.662 1.00 0.00 H new ATOM 0 HE2 LYS A 74 4.625 9.800 8.288 1.00 0.00 H new ATOM 0 HE3 LYS A 74 5.617 11.236 8.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 3.854 11.786 7.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 5.198 11.608 6.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 4.029 10.380 6.100 1.00 0.00 H new ATOM 157 N VAL A 75 5.768 5.120 7.433 1.00 0.00 N ATOM 158 CA VAL A 75 4.704 4.544 8.232 1.00 0.00 C ATOM 159 C VAL A 75 3.709 5.620 8.653 1.00 0.00 C ATOM 160 O VAL A 75 4.120 6.697 9.105 1.00 0.00 O ATOM 161 CB VAL A 75 5.276 3.818 9.474 1.00 0.00 C ATOM 162 CG1 VAL A 75 4.171 3.241 10.349 1.00 0.00 C ATOM 163 CG2 VAL A 75 6.226 2.721 9.037 1.00 0.00 C ATOM 0 H VAL A 75 6.686 5.067 7.874 1.00 0.00 H new ATOM 0 HA VAL A 75 4.181 3.809 7.620 1.00 0.00 H new ATOM 0 HB VAL A 75 5.818 4.551 10.071 1.00 0.00 H new ATOM 0 HG11 VAL A 75 4.613 2.740 11.210 1.00 0.00 H new ATOM 0 HG12 VAL A 75 3.521 4.046 10.692 1.00 0.00 H new ATOM 0 HG13 VAL A 75 3.587 2.524 9.772 1.00 0.00 H new ATOM 0 HG21 VAL A 75 6.625 2.214 9.916 1.00 0.00 H new ATOM 0 HG22 VAL A 75 5.691 2.003 8.415 1.00 0.00 H new ATOM 0 HG23 VAL A 75 7.046 3.156 8.465 1.00 0.00 H new ATOM 173 N GLY A 76 2.432 5.334 8.499 1.00 0.00 N ATOM 174 CA GLY A 76 1.414 6.274 8.882 1.00 0.00 C ATOM 175 C GLY A 76 1.117 7.249 7.785 1.00 0.00 C ATOM 176 O GLY A 76 0.773 8.398 8.041 1.00 0.00 O ATOM 0 H GLY A 76 2.081 4.458 8.111 1.00 0.00 H new ATOM 0 HA2 GLY A 76 0.504 5.736 9.147 1.00 0.00 H new ATOM 0 HA3 GLY A 76 1.735 6.815 9.772 1.00 0.00 H new ATOM 180 N ASP A 77 1.267 6.808 6.564 1.00 0.00 N ATOM 181 CA ASP A 77 0.997 7.661 5.430 1.00 0.00 C ATOM 182 C ASP A 77 -0.132 7.085 4.642 1.00 0.00 C ATOM 183 O ASP A 77 -0.343 5.852 4.637 1.00 0.00 O ATOM 184 CB ASP A 77 2.187 7.750 4.497 1.00 0.00 C ATOM 185 CG ASP A 77 2.594 9.178 4.164 1.00 0.00 C ATOM 186 OD1 ASP A 77 1.844 9.888 3.468 1.00 0.00 O ATOM 187 OD2 ASP A 77 3.689 9.619 4.584 1.00 0.00 O ATOM 0 H ASP A 77 1.574 5.865 6.326 1.00 0.00 H new ATOM 0 HA ASP A 77 0.764 8.653 5.818 1.00 0.00 H new ATOM 0 HB2 ASP A 77 3.034 7.236 4.952 1.00 0.00 H new ATOM 0 HB3 ASP A 77 1.953 7.223 3.572 1.00 0.00 H new ATOM 192 N LYS A 78 -0.836 7.936 3.983 1.00 0.00 N ATOM 193 CA LYS A 78 -1.884 7.568 3.124 1.00 0.00 C ATOM 194 C LYS A 78 -1.374 7.407 1.750 1.00 0.00 C ATOM 195 O LYS A 78 -0.648 8.249 1.228 1.00 0.00 O ATOM 196 CB LYS A 78 -2.988 8.592 3.155 1.00 0.00 C ATOM 197 CG LYS A 78 -3.849 8.489 4.370 1.00 0.00 C ATOM 198 CD LYS A 78 -4.678 7.218 4.313 1.00 0.00 C ATOM 199 CE LYS A 78 -5.614 7.094 5.481 1.00 0.00 C ATOM 200 NZ LYS A 78 -6.661 8.142 5.478 1.00 0.00 N ATOM 0 H LYS A 78 -0.685 8.943 4.036 1.00 0.00 H new ATOM 0 HA LYS A 78 -2.294 6.618 3.466 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -2.551 9.590 3.110 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -3.608 8.475 2.266 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -3.229 8.488 5.266 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -4.504 9.358 4.436 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -5.253 7.203 3.387 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -4.013 6.354 4.290 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -6.086 6.112 5.462 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -5.044 7.156 6.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -7.359 7.937 6.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -6.225 9.069 5.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -7.135 8.157 4.552 1.00 0.00 H new ATOM 214 N CYS A 79 -1.745 6.348 1.178 1.00 0.00 N ATOM 215 CA CYS A 79 -1.354 6.021 -0.137 1.00 0.00 C ATOM 216 C CYS A 79 -2.516 5.368 -0.809 1.00 0.00 C ATOM 217 O CYS A 79 -3.561 5.154 -0.184 1.00 0.00 O ATOM 218 CB CYS A 79 -0.158 5.072 -0.086 1.00 0.00 C ATOM 219 SG CYS A 79 -0.438 3.594 0.918 1.00 0.00 S ATOM 0 H CYS A 79 -2.350 5.653 1.616 1.00 0.00 H new ATOM 0 HA CYS A 79 -1.060 6.912 -0.692 1.00 0.00 H new ATOM 0 HB2 CYS A 79 0.095 4.767 -1.101 1.00 0.00 H new ATOM 0 HB3 CYS A 79 0.704 5.610 0.309 1.00 0.00 H new ATOM 0 HG CYS A 79 -1.494 3.765 1.657 1.00 0.00 H new ATOM 225 N MET A 80 -2.386 5.092 -2.048 1.00 0.00 N ATOM 226 CA MET A 80 -3.382 4.364 -2.719 1.00 0.00 C ATOM 227 C MET A 80 -2.766 3.085 -3.132 1.00 0.00 C ATOM 228 O MET A 80 -1.678 3.072 -3.705 1.00 0.00 O ATOM 229 CB MET A 80 -3.956 5.113 -3.919 1.00 0.00 C ATOM 230 CG MET A 80 -4.502 6.490 -3.577 1.00 0.00 C ATOM 231 SD MET A 80 -5.678 7.098 -4.790 1.00 0.00 S ATOM 232 CE MET A 80 -7.013 5.927 -4.524 1.00 0.00 C ATOM 0 H MET A 80 -1.588 5.364 -2.622 1.00 0.00 H new ATOM 0 HA MET A 80 -4.230 4.201 -2.054 1.00 0.00 H new ATOM 0 HB2 MET A 80 -3.179 5.218 -4.676 1.00 0.00 H new ATOM 0 HB3 MET A 80 -4.753 4.516 -4.361 1.00 0.00 H new ATOM 0 HG2 MET A 80 -4.983 6.452 -2.600 1.00 0.00 H new ATOM 0 HG3 MET A 80 -3.674 7.194 -3.497 1.00 0.00 H new ATOM 0 HE1 MET A 80 -7.960 6.382 -4.816 1.00 0.00 H new ATOM 0 HE2 MET A 80 -6.839 5.034 -5.125 1.00 0.00 H new ATOM 0 HE3 MET A 80 -7.052 5.653 -3.470 1.00 0.00 H new ATOM 242 N ALA A 81 -3.422 2.030 -2.835 1.00 0.00 N ATOM 243 CA ALA A 81 -2.908 0.736 -3.099 1.00 0.00 C ATOM 244 C ALA A 81 -3.843 0.004 -3.989 1.00 0.00 C ATOM 245 O ALA A 81 -5.049 0.248 -3.968 1.00 0.00 O ATOM 246 CB ALA A 81 -2.711 -0.026 -1.803 1.00 0.00 C ATOM 0 H ALA A 81 -4.343 2.036 -2.396 1.00 0.00 H new ATOM 0 HA ALA A 81 -1.941 0.829 -3.594 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -2.316 -1.018 -2.021 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -2.009 0.513 -1.167 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -3.667 -0.121 -1.288 1.00 0.00 H new ATOM 252 N VAL A 82 -3.303 -0.851 -4.774 1.00 0.00 N ATOM 253 CA VAL A 82 -4.071 -1.674 -5.640 1.00 0.00 C ATOM 254 C VAL A 82 -4.510 -2.877 -4.860 1.00 0.00 C ATOM 255 O VAL A 82 -3.677 -3.629 -4.374 1.00 0.00 O ATOM 256 CB VAL A 82 -3.238 -2.087 -6.880 1.00 0.00 C ATOM 257 CG1 VAL A 82 -3.943 -3.147 -7.712 1.00 0.00 C ATOM 258 CG2 VAL A 82 -2.967 -0.861 -7.728 1.00 0.00 C ATOM 0 H VAL A 82 -2.297 -1.004 -4.837 1.00 0.00 H new ATOM 0 HA VAL A 82 -4.942 -1.131 -6.006 1.00 0.00 H new ATOM 0 HB VAL A 82 -2.300 -2.519 -6.530 1.00 0.00 H new ATOM 0 HG11 VAL A 82 -3.324 -3.407 -8.571 1.00 0.00 H new ATOM 0 HG12 VAL A 82 -4.110 -4.036 -7.103 1.00 0.00 H new ATOM 0 HG13 VAL A 82 -4.901 -2.759 -8.059 1.00 0.00 H new ATOM 0 HG21 VAL A 82 -2.381 -1.145 -8.602 1.00 0.00 H new ATOM 0 HG22 VAL A 82 -3.913 -0.426 -8.051 1.00 0.00 H new ATOM 0 HG23 VAL A 82 -2.412 -0.129 -7.142 1.00 0.00 H new ATOM 268 N TRP A 83 -5.803 -3.010 -4.695 1.00 0.00 N ATOM 269 CA TRP A 83 -6.375 -4.104 -3.958 1.00 0.00 C ATOM 270 C TRP A 83 -6.050 -5.378 -4.682 1.00 0.00 C ATOM 271 O TRP A 83 -6.431 -5.542 -5.826 1.00 0.00 O ATOM 272 CB TRP A 83 -7.890 -3.927 -3.855 1.00 0.00 C ATOM 273 CG TRP A 83 -8.554 -4.835 -2.876 1.00 0.00 C ATOM 274 CD1 TRP A 83 -7.974 -5.432 -1.808 1.00 0.00 C ATOM 275 CD2 TRP A 83 -9.936 -5.205 -2.841 1.00 0.00 C ATOM 276 NE1 TRP A 83 -8.889 -6.165 -1.122 1.00 0.00 N ATOM 277 CE2 TRP A 83 -10.107 -6.033 -1.725 1.00 0.00 C ATOM 278 CE3 TRP A 83 -11.040 -4.923 -3.636 1.00 0.00 C ATOM 279 CZ2 TRP A 83 -11.330 -6.576 -1.387 1.00 0.00 C ATOM 280 CZ3 TRP A 83 -12.254 -5.467 -3.297 1.00 0.00 C ATOM 281 CH2 TRP A 83 -12.390 -6.281 -2.184 1.00 0.00 C ATOM 0 H TRP A 83 -6.490 -2.357 -5.071 1.00 0.00 H new ATOM 0 HA TRP A 83 -5.965 -4.134 -2.948 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -8.104 -2.895 -3.577 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -8.330 -4.090 -4.839 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -6.932 -5.339 -1.540 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -8.697 -6.724 -0.291 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -10.945 -4.288 -4.504 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -11.440 -7.212 -0.521 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -13.119 -5.257 -3.909 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -13.360 -6.690 -1.945 1.00 0.00 H new ATOM 292 N SER A 84 -5.370 -6.266 -4.020 1.00 0.00 N ATOM 293 CA SER A 84 -4.896 -7.496 -4.616 1.00 0.00 C ATOM 294 C SER A 84 -6.074 -8.393 -5.066 1.00 0.00 C ATOM 295 O SER A 84 -5.907 -9.289 -5.906 1.00 0.00 O ATOM 296 CB SER A 84 -3.977 -8.225 -3.616 1.00 0.00 C ATOM 297 OG SER A 84 -3.202 -9.238 -4.241 1.00 0.00 O ATOM 0 H SER A 84 -5.121 -6.162 -3.036 1.00 0.00 H new ATOM 0 HA SER A 84 -4.322 -7.260 -5.512 1.00 0.00 H new ATOM 0 HB2 SER A 84 -3.313 -7.502 -3.142 1.00 0.00 H new ATOM 0 HB3 SER A 84 -4.582 -8.669 -2.825 1.00 0.00 H new ATOM 0 HG SER A 84 -2.633 -9.674 -3.573 1.00 0.00 H new ATOM 303 N GLU A 85 -7.258 -8.130 -4.528 1.00 0.00 N ATOM 304 CA GLU A 85 -8.436 -8.905 -4.865 1.00 0.00 C ATOM 305 C GLU A 85 -9.130 -8.398 -6.133 1.00 0.00 C ATOM 306 O GLU A 85 -9.531 -9.191 -6.978 1.00 0.00 O ATOM 307 CB GLU A 85 -9.418 -8.868 -3.718 1.00 0.00 C ATOM 308 CG GLU A 85 -8.895 -9.465 -2.425 1.00 0.00 C ATOM 309 CD GLU A 85 -8.647 -10.951 -2.514 1.00 0.00 C ATOM 310 OE1 GLU A 85 -7.533 -11.368 -2.874 1.00 0.00 O ATOM 311 OE2 GLU A 85 -9.567 -11.739 -2.220 1.00 0.00 O ATOM 0 H GLU A 85 -7.424 -7.382 -3.854 1.00 0.00 H new ATOM 0 HA GLU A 85 -8.103 -9.926 -5.053 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -9.706 -7.833 -3.535 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -10.321 -9.403 -4.012 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -7.967 -8.964 -2.150 1.00 0.00 H new ATOM 0 HG3 GLU A 85 -9.611 -9.270 -1.627 1.00 0.00 H new ATOM 318 N ASP A 86 -9.256 -7.085 -6.282 1.00 0.00 N ATOM 319 CA ASP A 86 -10.042 -6.563 -7.417 1.00 0.00 C ATOM 320 C ASP A 86 -9.189 -5.769 -8.384 1.00 0.00 C ATOM 321 O ASP A 86 -9.594 -5.482 -9.511 1.00 0.00 O ATOM 322 CB ASP A 86 -11.200 -5.715 -6.909 1.00 0.00 C ATOM 323 CG ASP A 86 -12.269 -5.467 -7.949 1.00 0.00 C ATOM 324 OD1 ASP A 86 -13.185 -6.321 -8.103 1.00 0.00 O ATOM 325 OD2 ASP A 86 -12.254 -4.424 -8.601 1.00 0.00 O ATOM 0 H ASP A 86 -8.848 -6.381 -5.667 1.00 0.00 H new ATOM 0 HA ASP A 86 -10.437 -7.420 -7.963 1.00 0.00 H new ATOM 0 HB2 ASP A 86 -11.650 -6.208 -6.047 1.00 0.00 H new ATOM 0 HB3 ASP A 86 -10.813 -4.757 -6.562 1.00 0.00 H new ATOM 330 N GLY A 87 -8.014 -5.386 -7.948 1.00 0.00 N ATOM 331 CA GLY A 87 -7.101 -4.695 -8.842 1.00 0.00 C ATOM 332 C GLY A 87 -7.306 -3.196 -8.905 1.00 0.00 C ATOM 333 O GLY A 87 -6.530 -2.488 -9.551 1.00 0.00 O ATOM 0 H GLY A 87 -7.667 -5.534 -7.000 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -6.078 -4.897 -8.525 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -7.211 -5.108 -9.845 1.00 0.00 H new ATOM 337 N GLN A 88 -8.335 -2.704 -8.256 1.00 0.00 N ATOM 338 CA GLN A 88 -8.586 -1.269 -8.263 1.00 0.00 C ATOM 339 C GLN A 88 -7.742 -0.610 -7.196 1.00 0.00 C ATOM 340 O GLN A 88 -7.320 -1.270 -6.235 1.00 0.00 O ATOM 341 CB GLN A 88 -10.049 -0.932 -7.988 1.00 0.00 C ATOM 342 CG GLN A 88 -11.060 -1.617 -8.876 1.00 0.00 C ATOM 343 CD GLN A 88 -10.852 -1.364 -10.348 1.00 0.00 C ATOM 344 OE1 GLN A 88 -11.361 -0.401 -10.908 1.00 0.00 O ATOM 345 NE2 GLN A 88 -10.152 -2.246 -10.990 1.00 0.00 N ATOM 0 H GLN A 88 -9.005 -3.258 -7.723 1.00 0.00 H new ATOM 0 HA GLN A 88 -8.332 -0.903 -9.258 1.00 0.00 H new ATOM 0 HB2 GLN A 88 -10.272 -1.187 -6.952 1.00 0.00 H new ATOM 0 HB3 GLN A 88 -10.179 0.146 -8.086 1.00 0.00 H new ATOM 0 HG2 GLN A 88 -11.021 -2.691 -8.693 1.00 0.00 H new ATOM 0 HG3 GLN A 88 -12.059 -1.282 -8.598 1.00 0.00 H new ATOM 0 HE21 GLN A 88 -9.743 -3.035 -10.490 1.00 0.00 H new ATOM 0 HE22 GLN A 88 -10.010 -2.151 -11.996 1.00 0.00 H new ATOM 354 N CYS A 89 -7.508 0.661 -7.339 1.00 0.00 N ATOM 355 CA CYS A 89 -6.751 1.390 -6.353 1.00 0.00 C ATOM 356 C CYS A 89 -7.691 1.965 -5.293 1.00 0.00 C ATOM 357 O CYS A 89 -8.767 2.490 -5.613 1.00 0.00 O ATOM 358 CB CYS A 89 -5.915 2.490 -7.016 1.00 0.00 C ATOM 359 SG CYS A 89 -6.869 3.649 -8.021 1.00 0.00 S ATOM 0 H CYS A 89 -7.829 1.220 -8.130 1.00 0.00 H new ATOM 0 HA CYS A 89 -6.060 0.706 -5.860 1.00 0.00 H new ATOM 0 HB2 CYS A 89 -5.390 3.047 -6.240 1.00 0.00 H new ATOM 0 HB3 CYS A 89 -5.155 2.024 -7.643 1.00 0.00 H new ATOM 0 HG CYS A 89 -6.071 4.538 -8.533 1.00 0.00 H new ATOM 365 N TYR A 90 -7.299 1.838 -4.055 1.00 0.00 N ATOM 366 CA TYR A 90 -8.072 2.299 -2.916 1.00 0.00 C ATOM 367 C TYR A 90 -7.159 2.985 -1.925 1.00 0.00 C ATOM 368 O TYR A 90 -5.945 2.763 -1.954 1.00 0.00 O ATOM 369 CB TYR A 90 -8.784 1.142 -2.236 1.00 0.00 C ATOM 370 CG TYR A 90 -9.853 0.475 -3.068 1.00 0.00 C ATOM 371 CD1 TYR A 90 -11.138 0.974 -3.100 1.00 0.00 C ATOM 372 CD2 TYR A 90 -9.577 -0.671 -3.796 1.00 0.00 C ATOM 373 CE1 TYR A 90 -12.122 0.355 -3.838 1.00 0.00 C ATOM 374 CE2 TYR A 90 -10.554 -1.302 -4.531 1.00 0.00 C ATOM 375 CZ TYR A 90 -11.825 -0.782 -4.548 1.00 0.00 C ATOM 376 OH TYR A 90 -12.807 -1.399 -5.278 1.00 0.00 O ATOM 0 H TYR A 90 -6.414 1.402 -3.796 1.00 0.00 H new ATOM 0 HA TYR A 90 -8.823 3.003 -3.274 1.00 0.00 H new ATOM 0 HB2 TYR A 90 -8.043 0.393 -1.955 1.00 0.00 H new ATOM 0 HB3 TYR A 90 -9.236 1.505 -1.313 1.00 0.00 H new ATOM 0 HD1 TYR A 90 -11.376 1.864 -2.537 1.00 0.00 H new ATOM 0 HD2 TYR A 90 -8.576 -1.077 -3.786 1.00 0.00 H new ATOM 0 HE1 TYR A 90 -13.122 0.762 -3.858 1.00 0.00 H new ATOM 0 HE2 TYR A 90 -10.324 -2.197 -5.089 1.00 0.00 H new ATOM 0 HH TYR A 90 -12.436 -2.189 -5.723 1.00 0.00 H new ATOM 386 N GLU A 91 -7.721 3.822 -1.078 1.00 0.00 N ATOM 387 CA GLU A 91 -6.942 4.563 -0.112 1.00 0.00 C ATOM 388 C GLU A 91 -6.521 3.636 1.017 1.00 0.00 C ATOM 389 O GLU A 91 -7.354 3.008 1.670 1.00 0.00 O ATOM 390 CB GLU A 91 -7.746 5.720 0.461 1.00 0.00 C ATOM 391 CG GLU A 91 -6.939 6.622 1.380 1.00 0.00 C ATOM 392 CD GLU A 91 -7.759 7.722 1.993 1.00 0.00 C ATOM 393 OE1 GLU A 91 -8.092 8.694 1.281 1.00 0.00 O ATOM 394 OE2 GLU A 91 -8.081 7.641 3.204 1.00 0.00 O ATOM 0 H GLU A 91 -8.724 4.006 -1.041 1.00 0.00 H new ATOM 0 HA GLU A 91 -6.062 4.966 -0.614 1.00 0.00 H new ATOM 0 HB2 GLU A 91 -8.147 6.315 -0.360 1.00 0.00 H new ATOM 0 HB3 GLU A 91 -8.598 5.322 1.012 1.00 0.00 H new ATOM 0 HG2 GLU A 91 -6.497 6.020 2.174 1.00 0.00 H new ATOM 0 HG3 GLU A 91 -6.115 7.061 0.817 1.00 0.00 H new ATOM 401 N ALA A 92 -5.256 3.555 1.237 1.00 0.00 N ATOM 402 CA ALA A 92 -4.720 2.700 2.252 1.00 0.00 C ATOM 403 C ALA A 92 -3.656 3.408 3.042 1.00 0.00 C ATOM 404 O ALA A 92 -2.972 4.292 2.532 1.00 0.00 O ATOM 405 CB ALA A 92 -4.176 1.444 1.628 1.00 0.00 C ATOM 0 H ALA A 92 -4.554 4.082 0.717 1.00 0.00 H new ATOM 0 HA ALA A 92 -5.521 2.431 2.941 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -3.770 0.798 2.406 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -4.977 0.922 1.104 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -3.387 1.701 0.921 1.00 0.00 H new ATOM 411 N GLU A 93 -3.531 3.041 4.272 1.00 0.00 N ATOM 412 CA GLU A 93 -2.565 3.625 5.142 1.00 0.00 C ATOM 413 C GLU A 93 -1.497 2.602 5.494 1.00 0.00 C ATOM 414 O GLU A 93 -1.804 1.457 5.812 1.00 0.00 O ATOM 415 CB GLU A 93 -3.252 4.162 6.385 1.00 0.00 C ATOM 416 CG GLU A 93 -2.318 4.794 7.382 1.00 0.00 C ATOM 417 CD GLU A 93 -3.065 5.397 8.536 1.00 0.00 C ATOM 418 OE1 GLU A 93 -3.356 4.679 9.499 1.00 0.00 O ATOM 419 OE2 GLU A 93 -3.407 6.589 8.488 1.00 0.00 O ATOM 0 H GLU A 93 -4.103 2.318 4.708 1.00 0.00 H new ATOM 0 HA GLU A 93 -2.076 4.459 4.639 1.00 0.00 H new ATOM 0 HB2 GLU A 93 -3.998 4.898 6.085 1.00 0.00 H new ATOM 0 HB3 GLU A 93 -3.787 3.347 6.872 1.00 0.00 H new ATOM 0 HG2 GLU A 93 -1.619 4.044 7.753 1.00 0.00 H new ATOM 0 HG3 GLU A 93 -1.726 5.565 6.889 1.00 0.00 H new ATOM 426 N ILE A 94 -0.262 3.015 5.384 1.00 0.00 N ATOM 427 CA ILE A 94 0.895 2.173 5.664 1.00 0.00 C ATOM 428 C ILE A 94 1.054 1.904 7.146 1.00 0.00 C ATOM 429 O ILE A 94 1.190 2.832 7.954 1.00 0.00 O ATOM 430 CB ILE A 94 2.172 2.833 5.131 1.00 0.00 C ATOM 431 CG1 ILE A 94 2.015 3.104 3.645 1.00 0.00 C ATOM 432 CG2 ILE A 94 3.386 1.939 5.385 1.00 0.00 C ATOM 433 CD1 ILE A 94 3.054 4.020 3.083 1.00 0.00 C ATOM 0 H ILE A 94 -0.016 3.961 5.093 1.00 0.00 H new ATOM 0 HA ILE A 94 0.729 1.220 5.161 1.00 0.00 H new ATOM 0 HB ILE A 94 2.332 3.776 5.654 1.00 0.00 H new ATOM 0 HG12 ILE A 94 2.051 2.157 3.107 1.00 0.00 H new ATOM 0 HG13 ILE A 94 1.030 3.535 3.466 1.00 0.00 H new ATOM 0 HG21 ILE A 94 4.283 2.425 5.000 1.00 0.00 H new ATOM 0 HG22 ILE A 94 3.496 1.771 6.456 1.00 0.00 H new ATOM 0 HG23 ILE A 94 3.246 0.983 4.880 1.00 0.00 H new ATOM 0 HD11 ILE A 94 2.874 4.164 2.018 1.00 0.00 H new ATOM 0 HD12 ILE A 94 3.005 4.982 3.593 1.00 0.00 H new ATOM 0 HD13 ILE A 94 4.042 3.582 3.228 1.00 0.00 H new ATOM 445 N GLU A 95 1.069 0.645 7.473 1.00 0.00 N ATOM 446 CA GLU A 95 1.220 0.173 8.824 1.00 0.00 C ATOM 447 C GLU A 95 2.652 -0.187 9.115 1.00 0.00 C ATOM 448 O GLU A 95 3.174 0.123 10.173 1.00 0.00 O ATOM 449 CB GLU A 95 0.352 -1.037 9.000 1.00 0.00 C ATOM 450 CG GLU A 95 -1.101 -0.711 8.929 1.00 0.00 C ATOM 451 CD GLU A 95 -1.578 -0.044 10.183 1.00 0.00 C ATOM 452 OE1 GLU A 95 -1.489 1.188 10.291 1.00 0.00 O ATOM 453 OE2 GLU A 95 -2.050 -0.745 11.097 1.00 0.00 O ATOM 0 H GLU A 95 0.974 -0.106 6.789 1.00 0.00 H new ATOM 0 HA GLU A 95 0.926 0.963 9.515 1.00 0.00 H new ATOM 0 HB2 GLU A 95 0.595 -1.770 8.230 1.00 0.00 H new ATOM 0 HB3 GLU A 95 0.571 -1.501 9.962 1.00 0.00 H new ATOM 0 HG2 GLU A 95 -1.287 -0.059 8.076 1.00 0.00 H new ATOM 0 HG3 GLU A 95 -1.672 -1.624 8.762 1.00 0.00 H new ATOM 460 N GLU A 96 3.282 -0.817 8.171 1.00 0.00 N ATOM 461 CA GLU A 96 4.619 -1.290 8.336 1.00 0.00 C ATOM 462 C GLU A 96 5.309 -1.328 6.999 1.00 0.00 C ATOM 463 O GLU A 96 4.684 -1.633 5.994 1.00 0.00 O ATOM 464 CB GLU A 96 4.598 -2.686 8.986 1.00 0.00 C ATOM 465 CG GLU A 96 5.912 -3.425 8.903 1.00 0.00 C ATOM 466 CD GLU A 96 5.962 -4.661 9.742 1.00 0.00 C ATOM 467 OE1 GLU A 96 5.433 -5.708 9.322 1.00 0.00 O ATOM 468 OE2 GLU A 96 6.550 -4.624 10.842 1.00 0.00 O ATOM 0 H GLU A 96 2.877 -1.018 7.257 1.00 0.00 H new ATOM 0 HA GLU A 96 5.171 -0.615 8.990 1.00 0.00 H new ATOM 0 HB2 GLU A 96 4.317 -2.583 10.034 1.00 0.00 H new ATOM 0 HB3 GLU A 96 3.825 -3.287 8.507 1.00 0.00 H new ATOM 0 HG2 GLU A 96 6.102 -3.694 7.864 1.00 0.00 H new ATOM 0 HG3 GLU A 96 6.715 -2.755 9.211 1.00 0.00 H new ATOM 475 N ILE A 97 6.562 -0.987 6.978 1.00 0.00 N ATOM 476 CA ILE A 97 7.328 -1.041 5.770 1.00 0.00 C ATOM 477 C ILE A 97 8.383 -2.111 5.923 1.00 0.00 C ATOM 478 O ILE A 97 8.954 -2.284 7.005 1.00 0.00 O ATOM 479 CB ILE A 97 7.992 0.329 5.439 1.00 0.00 C ATOM 480 CG1 ILE A 97 6.914 1.406 5.312 1.00 0.00 C ATOM 481 CG2 ILE A 97 8.819 0.251 4.146 1.00 0.00 C ATOM 482 CD1 ILE A 97 7.446 2.786 5.062 1.00 0.00 C ATOM 0 H ILE A 97 7.081 -0.665 7.795 1.00 0.00 H new ATOM 0 HA ILE A 97 6.661 -1.277 4.941 1.00 0.00 H new ATOM 0 HB ILE A 97 8.670 0.587 6.253 1.00 0.00 H new ATOM 0 HG12 ILE A 97 6.241 1.136 4.498 1.00 0.00 H new ATOM 0 HG13 ILE A 97 6.320 1.418 6.226 1.00 0.00 H new ATOM 0 HG21 ILE A 97 9.269 1.223 3.943 1.00 0.00 H new ATOM 0 HG22 ILE A 97 9.605 -0.496 4.261 1.00 0.00 H new ATOM 0 HG23 ILE A 97 8.171 -0.029 3.316 1.00 0.00 H new ATOM 0 HD11 ILE A 97 6.615 3.488 4.985 1.00 0.00 H new ATOM 0 HD12 ILE A 97 8.095 3.081 5.887 1.00 0.00 H new ATOM 0 HD13 ILE A 97 8.015 2.794 4.132 1.00 0.00 H new ATOM 494 N ASP A 98 8.574 -2.866 4.886 1.00 0.00 N ATOM 495 CA ASP A 98 9.585 -3.870 4.828 1.00 0.00 C ATOM 496 C ASP A 98 10.484 -3.527 3.669 1.00 0.00 C ATOM 497 O ASP A 98 10.171 -3.838 2.510 1.00 0.00 O ATOM 498 CB ASP A 98 8.963 -5.253 4.623 1.00 0.00 C ATOM 499 CG ASP A 98 9.988 -6.371 4.591 1.00 0.00 C ATOM 500 OD1 ASP A 98 10.609 -6.593 3.542 1.00 0.00 O ATOM 501 OD2 ASP A 98 10.170 -7.057 5.619 1.00 0.00 O ATOM 0 H ASP A 98 8.015 -2.797 4.035 1.00 0.00 H new ATOM 0 HA ASP A 98 10.146 -3.900 5.762 1.00 0.00 H new ATOM 0 HB2 ASP A 98 8.250 -5.446 5.424 1.00 0.00 H new ATOM 0 HB3 ASP A 98 8.402 -5.257 3.689 1.00 0.00 H new ATOM 506 N GLU A 99 11.527 -2.789 3.955 1.00 0.00 N ATOM 507 CA GLU A 99 12.486 -2.364 2.949 1.00 0.00 C ATOM 508 C GLU A 99 13.262 -3.528 2.349 1.00 0.00 C ATOM 509 O GLU A 99 13.853 -3.388 1.290 1.00 0.00 O ATOM 510 CB GLU A 99 13.444 -1.312 3.491 1.00 0.00 C ATOM 511 CG GLU A 99 14.158 -1.720 4.766 1.00 0.00 C ATOM 512 CD GLU A 99 15.226 -0.749 5.177 1.00 0.00 C ATOM 513 OE1 GLU A 99 14.926 0.446 5.412 1.00 0.00 O ATOM 514 OE2 GLU A 99 16.399 -1.156 5.269 1.00 0.00 O ATOM 0 H GLU A 99 11.742 -2.461 4.896 1.00 0.00 H new ATOM 0 HA GLU A 99 11.899 -1.915 2.148 1.00 0.00 H new ATOM 0 HB2 GLU A 99 14.188 -1.086 2.727 1.00 0.00 H new ATOM 0 HB3 GLU A 99 12.889 -0.392 3.677 1.00 0.00 H new ATOM 0 HG2 GLU A 99 13.429 -1.811 5.571 1.00 0.00 H new ATOM 0 HG3 GLU A 99 14.604 -2.705 4.627 1.00 0.00 H new ATOM 521 N GLU A 100 13.261 -4.665 3.027 1.00 0.00 N ATOM 522 CA GLU A 100 13.967 -5.826 2.551 1.00 0.00 C ATOM 523 C GLU A 100 13.342 -6.307 1.243 1.00 0.00 C ATOM 524 O GLU A 100 14.037 -6.548 0.245 1.00 0.00 O ATOM 525 CB GLU A 100 13.924 -6.934 3.598 1.00 0.00 C ATOM 526 CG GLU A 100 14.826 -8.105 3.277 1.00 0.00 C ATOM 527 CD GLU A 100 16.282 -7.712 3.309 1.00 0.00 C ATOM 528 OE1 GLU A 100 16.803 -7.158 2.318 1.00 0.00 O ATOM 529 OE2 GLU A 100 16.937 -7.922 4.342 1.00 0.00 O ATOM 0 H GLU A 100 12.774 -4.801 3.913 1.00 0.00 H new ATOM 0 HA GLU A 100 15.009 -5.562 2.370 1.00 0.00 H new ATOM 0 HB2 GLU A 100 14.210 -6.520 4.565 1.00 0.00 H new ATOM 0 HB3 GLU A 100 12.899 -7.291 3.695 1.00 0.00 H new ATOM 0 HG2 GLU A 100 14.650 -8.907 3.993 1.00 0.00 H new ATOM 0 HG3 GLU A 100 14.576 -8.497 2.291 1.00 0.00 H new ATOM 536 N ASN A 101 12.041 -6.395 1.233 1.00 0.00 N ATOM 537 CA ASN A 101 11.320 -6.809 0.041 1.00 0.00 C ATOM 538 C ASN A 101 10.889 -5.609 -0.760 1.00 0.00 C ATOM 539 O ASN A 101 10.557 -5.721 -1.946 1.00 0.00 O ATOM 540 CB ASN A 101 10.095 -7.661 0.396 1.00 0.00 C ATOM 541 CG ASN A 101 10.447 -8.992 1.022 1.00 0.00 C ATOM 542 OD1 ASN A 101 10.594 -9.999 0.330 1.00 0.00 O ATOM 543 ND2 ASN A 101 10.613 -9.010 2.314 1.00 0.00 N ATOM 0 H ASN A 101 11.448 -6.187 2.036 1.00 0.00 H new ATOM 0 HA ASN A 101 11.999 -7.416 -0.558 1.00 0.00 H new ATOM 0 HB2 ASN A 101 9.460 -7.102 1.083 1.00 0.00 H new ATOM 0 HB3 ASN A 101 9.510 -7.836 -0.507 1.00 0.00 H new ATOM 0 HD21 ASN A 101 10.873 -9.878 2.783 1.00 0.00 H new ATOM 0 HD22 ASN A 101 10.483 -8.156 2.857 1.00 0.00 H new ATOM 550 N GLY A 102 10.931 -4.457 -0.134 1.00 0.00 N ATOM 551 CA GLY A 102 10.448 -3.251 -0.762 1.00 0.00 C ATOM 552 C GLY A 102 8.938 -3.261 -0.782 1.00 0.00 C ATOM 553 O GLY A 102 8.300 -2.819 -1.739 1.00 0.00 O ATOM 0 H GLY A 102 11.295 -4.330 0.810 1.00 0.00 H new ATOM 0 HA2 GLY A 102 10.809 -2.377 -0.220 1.00 0.00 H new ATOM 0 HA3 GLY A 102 10.835 -3.178 -1.778 1.00 0.00 H new ATOM 557 N THR A 103 8.367 -3.771 0.277 1.00 0.00 N ATOM 558 CA THR A 103 6.953 -3.931 0.383 1.00 0.00 C ATOM 559 C THR A 103 6.462 -3.255 1.628 1.00 0.00 C ATOM 560 O THR A 103 7.224 -3.059 2.564 1.00 0.00 O ATOM 561 CB THR A 103 6.577 -5.433 0.417 1.00 0.00 C ATOM 562 OG1 THR A 103 7.304 -6.087 1.479 1.00 0.00 O ATOM 563 CG2 THR A 103 6.915 -6.112 -0.899 1.00 0.00 C ATOM 0 H THR A 103 8.883 -4.089 1.097 1.00 0.00 H new ATOM 0 HA THR A 103 6.482 -3.475 -0.488 1.00 0.00 H new ATOM 0 HB THR A 103 5.503 -5.510 0.586 1.00 0.00 H new ATOM 0 HG1 THR A 103 7.065 -7.037 1.502 1.00 0.00 H new ATOM 0 HG21 THR A 103 6.640 -7.165 -0.846 1.00 0.00 H new ATOM 0 HG22 THR A 103 6.363 -5.633 -1.708 1.00 0.00 H new ATOM 0 HG23 THR A 103 7.985 -6.025 -1.089 1.00 0.00 H new ATOM 571 N ALA A 104 5.233 -2.887 1.644 1.00 0.00 N ATOM 572 CA ALA A 104 4.668 -2.289 2.803 1.00 0.00 C ATOM 573 C ALA A 104 3.330 -2.890 3.101 1.00 0.00 C ATOM 574 O ALA A 104 2.585 -3.280 2.193 1.00 0.00 O ATOM 575 CB ALA A 104 4.556 -0.794 2.631 1.00 0.00 C ATOM 0 H ALA A 104 4.590 -2.990 0.859 1.00 0.00 H new ATOM 0 HA ALA A 104 5.328 -2.484 3.648 1.00 0.00 H new ATOM 0 HB1 ALA A 104 4.121 -0.356 3.529 1.00 0.00 H new ATOM 0 HB2 ALA A 104 5.547 -0.372 2.464 1.00 0.00 H new ATOM 0 HB3 ALA A 104 3.919 -0.573 1.775 1.00 0.00 H new ATOM 581 N ALA A 105 3.049 -3.009 4.353 1.00 0.00 N ATOM 582 CA ALA A 105 1.795 -3.489 4.797 1.00 0.00 C ATOM 583 C ALA A 105 0.903 -2.320 4.965 1.00 0.00 C ATOM 584 O ALA A 105 1.219 -1.379 5.701 1.00 0.00 O ATOM 585 CB ALA A 105 1.928 -4.257 6.078 1.00 0.00 C ATOM 0 H ALA A 105 3.696 -2.771 5.104 1.00 0.00 H new ATOM 0 HA ALA A 105 1.378 -4.180 4.065 1.00 0.00 H new ATOM 0 HB1 ALA A 105 0.947 -4.612 6.393 1.00 0.00 H new ATOM 0 HB2 ALA A 105 2.590 -5.109 5.924 1.00 0.00 H new ATOM 0 HB3 ALA A 105 2.344 -3.609 6.849 1.00 0.00 H new ATOM 591 N ILE A 106 -0.168 -2.348 4.276 1.00 0.00 N ATOM 592 CA ILE A 106 -1.076 -1.257 4.259 1.00 0.00 C ATOM 593 C ILE A 106 -2.453 -1.713 4.651 1.00 0.00 C ATOM 594 O ILE A 106 -2.806 -2.880 4.477 1.00 0.00 O ATOM 595 CB ILE A 106 -1.080 -0.540 2.864 1.00 0.00 C ATOM 596 CG1 ILE A 106 -1.322 -1.515 1.707 1.00 0.00 C ATOM 597 CG2 ILE A 106 0.194 0.243 2.631 1.00 0.00 C ATOM 598 CD1 ILE A 106 -2.767 -1.803 1.419 1.00 0.00 C ATOM 0 H ILE A 106 -0.450 -3.138 3.696 1.00 0.00 H new ATOM 0 HA ILE A 106 -0.743 -0.524 4.994 1.00 0.00 H new ATOM 0 HB ILE A 106 -1.915 0.161 2.888 1.00 0.00 H new ATOM 0 HG12 ILE A 106 -0.860 -1.110 0.806 1.00 0.00 H new ATOM 0 HG13 ILE A 106 -0.816 -2.454 1.930 1.00 0.00 H new ATOM 0 HG21 ILE A 106 0.152 0.725 1.654 1.00 0.00 H new ATOM 0 HG22 ILE A 106 0.301 1.002 3.406 1.00 0.00 H new ATOM 0 HG23 ILE A 106 1.048 -0.433 2.665 1.00 0.00 H new ATOM 0 HD11 ILE A 106 -2.840 -2.502 0.586 1.00 0.00 H new ATOM 0 HD12 ILE A 106 -3.234 -2.241 2.301 1.00 0.00 H new ATOM 0 HD13 ILE A 106 -3.278 -0.876 1.160 1.00 0.00 H new ATOM 610 N THR A 107 -3.191 -0.827 5.204 1.00 0.00 N ATOM 611 CA THR A 107 -4.530 -1.085 5.601 1.00 0.00 C ATOM 612 C THR A 107 -5.451 -0.145 4.857 1.00 0.00 C ATOM 613 O THR A 107 -5.285 1.070 4.919 1.00 0.00 O ATOM 614 CB THR A 107 -4.681 -0.924 7.127 1.00 0.00 C ATOM 615 OG1 THR A 107 -3.780 -1.835 7.764 1.00 0.00 O ATOM 616 CG2 THR A 107 -6.099 -1.229 7.588 1.00 0.00 C ATOM 0 H THR A 107 -2.877 0.123 5.400 1.00 0.00 H new ATOM 0 HA THR A 107 -4.797 -2.113 5.354 1.00 0.00 H new ATOM 0 HB THR A 107 -4.457 0.109 7.392 1.00 0.00 H new ATOM 0 HG1 THR A 107 -3.859 -1.747 8.737 1.00 0.00 H new ATOM 0 HG21 THR A 107 -6.165 -1.104 8.669 1.00 0.00 H new ATOM 0 HG22 THR A 107 -6.795 -0.546 7.101 1.00 0.00 H new ATOM 0 HG23 THR A 107 -6.354 -2.256 7.325 1.00 0.00 H new ATOM 624 N PHE A 108 -6.369 -0.711 4.119 1.00 0.00 N ATOM 625 CA PHE A 108 -7.314 0.042 3.345 1.00 0.00 C ATOM 626 C PHE A 108 -8.251 0.775 4.271 1.00 0.00 C ATOM 627 O PHE A 108 -8.998 0.152 5.057 1.00 0.00 O ATOM 628 CB PHE A 108 -8.071 -0.875 2.410 1.00 0.00 C ATOM 629 CG PHE A 108 -7.194 -1.539 1.388 1.00 0.00 C ATOM 630 CD1 PHE A 108 -6.833 -0.860 0.239 1.00 0.00 C ATOM 631 CD2 PHE A 108 -6.746 -2.843 1.563 1.00 0.00 C ATOM 632 CE1 PHE A 108 -6.046 -1.454 -0.717 1.00 0.00 C ATOM 633 CE2 PHE A 108 -5.959 -3.447 0.608 1.00 0.00 C ATOM 634 CZ PHE A 108 -5.609 -2.751 -0.538 1.00 0.00 C ATOM 0 H PHE A 108 -6.481 -1.722 4.039 1.00 0.00 H new ATOM 0 HA PHE A 108 -6.787 0.776 2.736 1.00 0.00 H new ATOM 0 HB2 PHE A 108 -8.578 -1.641 2.996 1.00 0.00 H new ATOM 0 HB3 PHE A 108 -8.844 -0.302 1.898 1.00 0.00 H new ATOM 0 HD1 PHE A 108 -7.175 0.154 0.091 1.00 0.00 H new ATOM 0 HD2 PHE A 108 -7.017 -3.387 2.456 1.00 0.00 H new ATOM 0 HE1 PHE A 108 -5.770 -0.908 -1.607 1.00 0.00 H new ATOM 0 HE2 PHE A 108 -5.615 -4.461 0.752 1.00 0.00 H new ATOM 0 HZ PHE A 108 -4.995 -3.223 -1.291 1.00 0.00 H new ATOM 644 N ALA A 109 -8.209 2.072 4.168 1.00 0.00 N ATOM 645 CA ALA A 109 -8.915 2.951 5.055 1.00 0.00 C ATOM 646 C ALA A 109 -10.403 2.898 4.805 1.00 0.00 C ATOM 647 O ALA A 109 -10.873 3.023 3.663 1.00 0.00 O ATOM 648 CB ALA A 109 -8.380 4.361 4.924 1.00 0.00 C ATOM 0 H ALA A 109 -7.672 2.558 3.450 1.00 0.00 H new ATOM 0 HA ALA A 109 -8.750 2.617 6.079 1.00 0.00 H new ATOM 0 HB1 ALA A 109 -8.923 5.020 5.601 1.00 0.00 H new ATOM 0 HB2 ALA A 109 -7.320 4.373 5.177 1.00 0.00 H new ATOM 0 HB3 ALA A 109 -8.512 4.706 3.899 1.00 0.00 H new ATOM 654 N GLY A 110 -11.131 2.642 5.854 1.00 0.00 N ATOM 655 CA GLY A 110 -12.552 2.572 5.773 1.00 0.00 C ATOM 656 C GLY A 110 -13.026 1.151 5.825 1.00 0.00 C ATOM 657 O GLY A 110 -14.062 0.850 6.424 1.00 0.00 O ATOM 0 H GLY A 110 -10.752 2.477 6.786 1.00 0.00 H new ATOM 0 HA2 GLY A 110 -12.994 3.136 6.594 1.00 0.00 H new ATOM 0 HA3 GLY A 110 -12.890 3.038 4.847 1.00 0.00 H new ATOM 661 N TYR A 111 -12.282 0.267 5.195 1.00 0.00 N ATOM 662 CA TYR A 111 -12.643 -1.138 5.179 1.00 0.00 C ATOM 663 C TYR A 111 -12.022 -1.847 6.353 1.00 0.00 C ATOM 664 O TYR A 111 -12.679 -2.636 7.037 1.00 0.00 O ATOM 665 CB TYR A 111 -12.166 -1.795 3.894 1.00 0.00 C ATOM 666 CG TYR A 111 -12.596 -1.059 2.671 1.00 0.00 C ATOM 667 CD1 TYR A 111 -13.851 -1.240 2.144 1.00 0.00 C ATOM 668 CD2 TYR A 111 -11.739 -0.169 2.051 1.00 0.00 C ATOM 669 CE1 TYR A 111 -14.251 -0.560 1.026 1.00 0.00 C ATOM 670 CE2 TYR A 111 -12.118 0.522 0.935 1.00 0.00 C ATOM 671 CZ TYR A 111 -13.379 0.326 0.416 1.00 0.00 C ATOM 672 OH TYR A 111 -13.771 1.011 -0.712 1.00 0.00 O ATOM 0 H TYR A 111 -11.426 0.493 4.688 1.00 0.00 H new ATOM 0 HA TYR A 111 -13.729 -1.211 5.240 1.00 0.00 H new ATOM 0 HB2 TYR A 111 -11.078 -1.861 3.908 1.00 0.00 H new ATOM 0 HB3 TYR A 111 -12.547 -2.815 3.851 1.00 0.00 H new ATOM 0 HD1 TYR A 111 -14.533 -1.930 2.619 1.00 0.00 H new ATOM 0 HD2 TYR A 111 -10.750 -0.017 2.457 1.00 0.00 H new ATOM 0 HE1 TYR A 111 -15.241 -0.713 0.622 1.00 0.00 H new ATOM 0 HE2 TYR A 111 -11.436 1.215 0.464 1.00 0.00 H new ATOM 0 HH TYR A 111 -13.092 0.907 -1.411 1.00 0.00 H new ATOM 682 N GLY A 112 -10.770 -1.546 6.605 1.00 0.00 N ATOM 683 CA GLY A 112 -10.066 -2.191 7.678 1.00 0.00 C ATOM 684 C GLY A 112 -9.280 -3.394 7.200 1.00 0.00 C ATOM 685 O GLY A 112 -8.701 -4.121 8.009 1.00 0.00 O ATOM 0 H GLY A 112 -10.224 -0.861 6.082 1.00 0.00 H new ATOM 0 HA2 GLY A 112 -9.388 -1.478 8.147 1.00 0.00 H new ATOM 0 HA3 GLY A 112 -10.778 -2.503 8.442 1.00 0.00 H new ATOM 689 N ASN A 113 -9.262 -3.621 5.900 1.00 0.00 N ATOM 690 CA ASN A 113 -8.507 -4.738 5.336 1.00 0.00 C ATOM 691 C ASN A 113 -7.060 -4.378 5.240 1.00 0.00 C ATOM 692 O ASN A 113 -6.724 -3.209 5.142 1.00 0.00 O ATOM 693 CB ASN A 113 -8.974 -5.136 3.944 1.00 0.00 C ATOM 694 CG ASN A 113 -10.319 -5.814 3.873 1.00 0.00 C ATOM 695 OD1 ASN A 113 -11.241 -5.533 4.640 1.00 0.00 O ATOM 696 ND2 ASN A 113 -10.434 -6.712 2.948 1.00 0.00 N ATOM 0 H ASN A 113 -9.757 -3.053 5.213 1.00 0.00 H new ATOM 0 HA ASN A 113 -8.671 -5.580 6.008 1.00 0.00 H new ATOM 0 HB2 ASN A 113 -9.006 -4.241 3.322 1.00 0.00 H new ATOM 0 HB3 ASN A 113 -8.229 -5.801 3.508 1.00 0.00 H new ATOM 0 HD21 ASN A 113 -11.313 -7.217 2.834 1.00 0.00 H new ATOM 0 HD22 ASN A 113 -9.646 -6.915 2.333 1.00 0.00 H new ATOM 703 N ALA A 114 -6.214 -5.358 5.213 1.00 0.00 N ATOM 704 CA ALA A 114 -4.800 -5.123 5.172 1.00 0.00 C ATOM 705 C ALA A 114 -4.118 -6.145 4.304 1.00 0.00 C ATOM 706 O ALA A 114 -4.521 -7.312 4.273 1.00 0.00 O ATOM 707 CB ALA A 114 -4.217 -5.154 6.572 1.00 0.00 C ATOM 0 H ALA A 114 -6.480 -6.343 5.219 1.00 0.00 H new ATOM 0 HA ALA A 114 -4.630 -4.135 4.744 1.00 0.00 H new ATOM 0 HB1 ALA A 114 -3.143 -4.974 6.523 1.00 0.00 H new ATOM 0 HB2 ALA A 114 -4.687 -4.381 7.179 1.00 0.00 H new ATOM 0 HB3 ALA A 114 -4.401 -6.130 7.021 1.00 0.00 H new ATOM 713 N GLU A 115 -3.110 -5.712 3.596 1.00 0.00 N ATOM 714 CA GLU A 115 -2.329 -6.582 2.760 1.00 0.00 C ATOM 715 C GLU A 115 -0.925 -6.023 2.652 1.00 0.00 C ATOM 716 O GLU A 115 -0.693 -4.843 2.972 1.00 0.00 O ATOM 717 CB GLU A 115 -2.943 -6.726 1.361 1.00 0.00 C ATOM 718 CG GLU A 115 -2.978 -5.450 0.545 1.00 0.00 C ATOM 719 CD GLU A 115 -3.296 -5.734 -0.915 1.00 0.00 C ATOM 720 OE1 GLU A 115 -4.488 -5.827 -1.299 1.00 0.00 O ATOM 721 OE2 GLU A 115 -2.339 -5.927 -1.695 1.00 0.00 O ATOM 0 H GLU A 115 -2.806 -4.739 3.583 1.00 0.00 H new ATOM 0 HA GLU A 115 -2.310 -7.574 3.212 1.00 0.00 H new ATOM 0 HB2 GLU A 115 -2.380 -7.478 0.809 1.00 0.00 H new ATOM 0 HB3 GLU A 115 -3.961 -7.102 1.464 1.00 0.00 H new ATOM 0 HG2 GLU A 115 -3.726 -4.773 0.957 1.00 0.00 H new ATOM 0 HG3 GLU A 115 -2.016 -4.943 0.618 1.00 0.00 H new ATOM 728 N VAL A 116 0.001 -6.844 2.236 1.00 0.00 N ATOM 729 CA VAL A 116 1.350 -6.404 2.036 1.00 0.00 C ATOM 730 C VAL A 116 1.574 -6.247 0.547 1.00 0.00 C ATOM 731 O VAL A 116 1.512 -7.214 -0.217 1.00 0.00 O ATOM 732 CB VAL A 116 2.385 -7.376 2.645 1.00 0.00 C ATOM 733 CG1 VAL A 116 3.791 -6.813 2.511 1.00 0.00 C ATOM 734 CG2 VAL A 116 2.060 -7.651 4.103 1.00 0.00 C ATOM 0 H VAL A 116 -0.159 -7.830 2.028 1.00 0.00 H new ATOM 0 HA VAL A 116 1.491 -5.453 2.550 1.00 0.00 H new ATOM 0 HB VAL A 116 2.338 -8.317 2.096 1.00 0.00 H new ATOM 0 HG11 VAL A 116 4.506 -7.512 2.946 1.00 0.00 H new ATOM 0 HG12 VAL A 116 4.024 -6.664 1.457 1.00 0.00 H new ATOM 0 HG13 VAL A 116 3.852 -5.859 3.034 1.00 0.00 H new ATOM 0 HG21 VAL A 116 2.798 -8.337 4.517 1.00 0.00 H new ATOM 0 HG22 VAL A 116 2.080 -6.716 4.663 1.00 0.00 H new ATOM 0 HG23 VAL A 116 1.068 -8.097 4.177 1.00 0.00 H new ATOM 744 N THR A 117 1.806 -5.055 0.147 1.00 0.00 N ATOM 745 CA THR A 117 1.911 -4.715 -1.239 1.00 0.00 C ATOM 746 C THR A 117 3.213 -3.935 -1.467 1.00 0.00 C ATOM 747 O THR A 117 3.657 -3.187 -0.583 1.00 0.00 O ATOM 748 CB THR A 117 0.645 -3.920 -1.702 1.00 0.00 C ATOM 749 OG1 THR A 117 0.622 -3.737 -3.124 1.00 0.00 O ATOM 750 CG2 THR A 117 0.558 -2.577 -1.015 1.00 0.00 C ATOM 0 H THR A 117 1.933 -4.264 0.779 1.00 0.00 H new ATOM 0 HA THR A 117 1.950 -5.619 -1.847 1.00 0.00 H new ATOM 0 HB THR A 117 -0.221 -4.519 -1.418 1.00 0.00 H new ATOM 0 HG1 THR A 117 -0.183 -3.238 -3.377 1.00 0.00 H new ATOM 0 HG21 THR A 117 -0.332 -2.050 -1.358 1.00 0.00 H new ATOM 0 HG22 THR A 117 0.500 -2.723 0.064 1.00 0.00 H new ATOM 0 HG23 THR A 117 1.443 -1.988 -1.254 1.00 0.00 H new ATOM 758 N PRO A 118 3.901 -4.178 -2.589 1.00 0.00 N ATOM 759 CA PRO A 118 5.154 -3.524 -2.887 1.00 0.00 C ATOM 760 C PRO A 118 4.980 -2.019 -3.011 1.00 0.00 C ATOM 761 O PRO A 118 3.935 -1.540 -3.460 1.00 0.00 O ATOM 762 CB PRO A 118 5.586 -4.134 -4.218 1.00 0.00 C ATOM 763 CG PRO A 118 4.340 -4.626 -4.823 1.00 0.00 C ATOM 764 CD PRO A 118 3.470 -5.048 -3.679 1.00 0.00 C ATOM 0 HA PRO A 118 5.892 -3.669 -2.098 1.00 0.00 H new ATOM 0 HB2 PRO A 118 6.070 -3.394 -4.855 1.00 0.00 H new ATOM 0 HB3 PRO A 118 6.301 -4.943 -4.070 1.00 0.00 H new ATOM 0 HG2 PRO A 118 3.858 -3.847 -5.414 1.00 0.00 H new ATOM 0 HG3 PRO A 118 4.535 -5.462 -5.495 1.00 0.00 H new ATOM 0 HD2 PRO A 118 2.413 -4.913 -3.907 1.00 0.00 H new ATOM 0 HD3 PRO A 118 3.611 -6.100 -3.433 1.00 0.00 H new ATOM 772 N LEU A 119 5.993 -1.292 -2.606 1.00 0.00 N ATOM 773 CA LEU A 119 6.010 0.179 -2.651 1.00 0.00 C ATOM 774 C LEU A 119 5.725 0.699 -4.060 1.00 0.00 C ATOM 775 O LEU A 119 5.231 1.808 -4.233 1.00 0.00 O ATOM 776 CB LEU A 119 7.359 0.705 -2.175 1.00 0.00 C ATOM 777 CG LEU A 119 7.831 0.209 -0.808 1.00 0.00 C ATOM 778 CD1 LEU A 119 9.167 0.813 -0.457 1.00 0.00 C ATOM 779 CD2 LEU A 119 6.812 0.512 0.265 1.00 0.00 C ATOM 0 H LEU A 119 6.849 -1.697 -2.227 1.00 0.00 H new ATOM 0 HA LEU A 119 5.223 0.539 -1.988 1.00 0.00 H new ATOM 0 HB2 LEU A 119 8.112 0.437 -2.916 1.00 0.00 H new ATOM 0 HB3 LEU A 119 7.312 1.794 -2.147 1.00 0.00 H new ATOM 0 HG LEU A 119 7.945 -0.874 -0.865 1.00 0.00 H new ATOM 0 HD11 LEU A 119 9.486 0.448 0.519 1.00 0.00 H new ATOM 0 HD12 LEU A 119 9.903 0.529 -1.209 1.00 0.00 H new ATOM 0 HD13 LEU A 119 9.079 1.899 -0.427 1.00 0.00 H new ATOM 0 HD21 LEU A 119 7.176 0.147 1.226 1.00 0.00 H new ATOM 0 HD22 LEU A 119 6.653 1.589 0.322 1.00 0.00 H new ATOM 0 HD23 LEU A 119 5.871 0.019 0.023 1.00 0.00 H new ATOM 791 N LEU A 120 6.046 -0.122 -5.057 1.00 0.00 N ATOM 792 CA LEU A 120 5.807 0.202 -6.454 1.00 0.00 C ATOM 793 C LEU A 120 4.300 0.278 -6.751 1.00 0.00 C ATOM 794 O LEU A 120 3.871 0.963 -7.674 1.00 0.00 O ATOM 795 CB LEU A 120 6.529 -0.824 -7.376 1.00 0.00 C ATOM 796 CG LEU A 120 5.942 -2.244 -7.502 1.00 0.00 C ATOM 797 CD1 LEU A 120 4.911 -2.300 -8.612 1.00 0.00 C ATOM 798 CD2 LEU A 120 7.037 -3.272 -7.731 1.00 0.00 C ATOM 0 H LEU A 120 6.481 -1.034 -4.914 1.00 0.00 H new ATOM 0 HA LEU A 120 6.224 1.188 -6.662 1.00 0.00 H new ATOM 0 HB2 LEU A 120 6.575 -0.395 -8.377 1.00 0.00 H new ATOM 0 HB3 LEU A 120 7.556 -0.920 -7.023 1.00 0.00 H new ATOM 0 HG LEU A 120 5.447 -2.488 -6.562 1.00 0.00 H new ATOM 0 HD11 LEU A 120 4.509 -3.311 -8.685 1.00 0.00 H new ATOM 0 HD12 LEU A 120 4.102 -1.603 -8.393 1.00 0.00 H new ATOM 0 HD13 LEU A 120 5.379 -2.027 -9.558 1.00 0.00 H new ATOM 0 HD21 LEU A 120 6.593 -4.264 -7.816 1.00 0.00 H new ATOM 0 HD22 LEU A 120 7.573 -3.034 -8.650 1.00 0.00 H new ATOM 0 HD23 LEU A 120 7.732 -3.256 -6.892 1.00 0.00 H new ATOM 810 N ASN A 121 3.508 -0.410 -5.939 1.00 0.00 N ATOM 811 CA ASN A 121 2.062 -0.445 -6.123 1.00 0.00 C ATOM 812 C ASN A 121 1.404 0.647 -5.373 1.00 0.00 C ATOM 813 O ASN A 121 0.243 0.973 -5.616 1.00 0.00 O ATOM 814 CB ASN A 121 1.464 -1.784 -5.713 1.00 0.00 C ATOM 815 CG ASN A 121 1.648 -2.840 -6.753 1.00 0.00 C ATOM 816 OD1 ASN A 121 1.744 -2.555 -7.941 1.00 0.00 O ATOM 817 ND2 ASN A 121 1.649 -4.054 -6.340 1.00 0.00 N ATOM 0 H ASN A 121 3.844 -0.953 -5.144 1.00 0.00 H new ATOM 0 HA ASN A 121 1.880 -0.307 -7.189 1.00 0.00 H new ATOM 0 HB2 ASN A 121 1.925 -2.113 -4.782 1.00 0.00 H new ATOM 0 HB3 ASN A 121 0.400 -1.657 -5.515 1.00 0.00 H new ATOM 0 HD21 ASN A 121 1.732 -4.820 -7.008 1.00 0.00 H new ATOM 0 HD22 ASN A 121 1.567 -4.254 -5.343 1.00 0.00 H new ATOM 824 N LEU A 122 2.129 1.209 -4.456 1.00 0.00 N ATOM 825 CA LEU A 122 1.618 2.295 -3.699 1.00 0.00 C ATOM 826 C LEU A 122 1.756 3.554 -4.503 1.00 0.00 C ATOM 827 O LEU A 122 2.843 3.883 -5.010 1.00 0.00 O ATOM 828 CB LEU A 122 2.360 2.418 -2.374 1.00 0.00 C ATOM 829 CG LEU A 122 2.283 1.204 -1.461 1.00 0.00 C ATOM 830 CD1 LEU A 122 3.042 1.442 -0.181 1.00 0.00 C ATOM 831 CD2 LEU A 122 0.847 0.865 -1.159 1.00 0.00 C ATOM 0 H LEU A 122 3.080 0.928 -4.217 1.00 0.00 H new ATOM 0 HA LEU A 122 0.565 2.122 -3.475 1.00 0.00 H new ATOM 0 HB2 LEU A 122 3.409 2.626 -2.584 1.00 0.00 H new ATOM 0 HB3 LEU A 122 1.965 3.280 -1.836 1.00 0.00 H new ATOM 0 HG LEU A 122 2.743 0.362 -1.979 1.00 0.00 H new ATOM 0 HD11 LEU A 122 2.971 0.559 0.454 1.00 0.00 H new ATOM 0 HD12 LEU A 122 4.089 1.641 -0.410 1.00 0.00 H new ATOM 0 HD13 LEU A 122 2.616 2.299 0.341 1.00 0.00 H new ATOM 0 HD21 LEU A 122 0.809 -0.006 -0.505 1.00 0.00 H new ATOM 0 HD22 LEU A 122 0.369 1.711 -0.665 1.00 0.00 H new ATOM 0 HD23 LEU A 122 0.322 0.644 -2.088 1.00 0.00 H new ATOM 843 N LYS A 123 0.669 4.229 -4.651 1.00 0.00 N ATOM 844 CA LYS A 123 0.625 5.460 -5.374 1.00 0.00 C ATOM 845 C LYS A 123 0.277 6.552 -4.394 1.00 0.00 C ATOM 846 O LYS A 123 -0.434 6.293 -3.422 1.00 0.00 O ATOM 847 CB LYS A 123 -0.436 5.398 -6.493 1.00 0.00 C ATOM 848 CG LYS A 123 -0.336 4.170 -7.395 1.00 0.00 C ATOM 849 CD LYS A 123 1.028 4.039 -8.065 1.00 0.00 C ATOM 850 CE LYS A 123 1.111 2.755 -8.877 1.00 0.00 C ATOM 851 NZ LYS A 123 2.454 2.533 -9.460 1.00 0.00 N ATOM 0 H LYS A 123 -0.231 3.939 -4.268 1.00 0.00 H new ATOM 0 HA LYS A 123 1.590 5.653 -5.843 1.00 0.00 H new ATOM 0 HB2 LYS A 123 -1.426 5.419 -6.038 1.00 0.00 H new ATOM 0 HB3 LYS A 123 -0.349 6.293 -7.109 1.00 0.00 H new ATOM 0 HG2 LYS A 123 -0.534 3.275 -6.806 1.00 0.00 H new ATOM 0 HG3 LYS A 123 -1.109 4.224 -8.162 1.00 0.00 H new ATOM 0 HD2 LYS A 123 1.203 4.897 -8.714 1.00 0.00 H new ATOM 0 HD3 LYS A 123 1.812 4.047 -7.308 1.00 0.00 H new ATOM 0 HE2 LYS A 123 0.852 1.910 -8.240 1.00 0.00 H new ATOM 0 HE3 LYS A 123 0.373 2.788 -9.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 123 2.356 2.141 -10.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 123 2.966 3.437 -9.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 123 2.984 1.865 -8.865 1.00 0.00 H new ATOM 865 N PRO A 124 0.777 7.755 -4.588 1.00 0.00 N ATOM 866 CA PRO A 124 0.442 8.877 -3.726 1.00 0.00 C ATOM 867 C PRO A 124 -1.017 9.264 -3.886 1.00 0.00 C ATOM 868 O PRO A 124 -1.626 9.052 -4.954 1.00 0.00 O ATOM 869 CB PRO A 124 1.364 9.996 -4.199 1.00 0.00 C ATOM 870 CG PRO A 124 1.747 9.623 -5.585 1.00 0.00 C ATOM 871 CD PRO A 124 1.710 8.127 -5.655 1.00 0.00 C ATOM 0 HA PRO A 124 0.574 8.649 -2.668 1.00 0.00 H new ATOM 0 HB2 PRO A 124 0.857 10.961 -4.176 1.00 0.00 H new ATOM 0 HB3 PRO A 124 2.241 10.082 -3.557 1.00 0.00 H new ATOM 0 HG2 PRO A 124 1.059 10.061 -6.308 1.00 0.00 H new ATOM 0 HG3 PRO A 124 2.742 9.997 -5.825 1.00 0.00 H new ATOM 0 HD2 PRO A 124 1.365 7.780 -6.629 1.00 0.00 H new ATOM 0 HD3 PRO A 124 2.697 7.694 -5.494 1.00 0.00 H new ATOM 879 N VAL A 125 -1.591 9.789 -2.840 1.00 0.00 N ATOM 880 CA VAL A 125 -2.960 10.191 -2.874 1.00 0.00 C ATOM 881 C VAL A 125 -3.036 11.570 -3.490 1.00 0.00 C ATOM 882 O VAL A 125 -3.012 12.589 -2.793 1.00 0.00 O ATOM 883 CB VAL A 125 -3.630 10.196 -1.468 1.00 0.00 C ATOM 884 CG1 VAL A 125 -5.112 10.520 -1.569 1.00 0.00 C ATOM 885 CG2 VAL A 125 -3.437 8.874 -0.759 1.00 0.00 C ATOM 0 H VAL A 125 -1.123 9.948 -1.948 1.00 0.00 H new ATOM 0 HA VAL A 125 -3.510 9.463 -3.471 1.00 0.00 H new ATOM 0 HB VAL A 125 -3.141 10.974 -0.882 1.00 0.00 H new ATOM 0 HG11 VAL A 125 -5.554 10.517 -0.573 1.00 0.00 H new ATOM 0 HG12 VAL A 125 -5.239 11.505 -2.019 1.00 0.00 H new ATOM 0 HG13 VAL A 125 -5.607 9.771 -2.188 1.00 0.00 H new ATOM 0 HG21 VAL A 125 -3.917 8.912 0.219 1.00 0.00 H new ATOM 0 HG22 VAL A 125 -3.883 8.075 -1.351 1.00 0.00 H new ATOM 0 HG23 VAL A 125 -2.372 8.681 -0.633 1.00 0.00 H new ATOM 895 N GLU A 126 -3.046 11.603 -4.785 1.00 0.00 N ATOM 896 CA GLU A 126 -3.123 12.827 -5.498 1.00 0.00 C ATOM 897 C GLU A 126 -4.570 13.151 -5.754 1.00 0.00 C ATOM 898 O GLU A 126 -5.106 12.901 -6.831 1.00 0.00 O ATOM 899 CB GLU A 126 -2.274 12.794 -6.780 1.00 0.00 C ATOM 900 CG GLU A 126 -0.785 12.606 -6.492 1.00 0.00 C ATOM 901 CD GLU A 126 0.084 12.583 -7.723 1.00 0.00 C ATOM 902 OE1 GLU A 126 0.364 13.659 -8.292 1.00 0.00 O ATOM 903 OE2 GLU A 126 0.546 11.498 -8.129 1.00 0.00 O ATOM 0 H GLU A 126 -3.000 10.773 -5.376 1.00 0.00 H new ATOM 0 HA GLU A 126 -2.697 13.630 -4.897 1.00 0.00 H new ATOM 0 HB2 GLU A 126 -2.622 11.984 -7.421 1.00 0.00 H new ATOM 0 HB3 GLU A 126 -2.419 13.723 -7.332 1.00 0.00 H new ATOM 0 HG2 GLU A 126 -0.448 13.411 -5.838 1.00 0.00 H new ATOM 0 HG3 GLU A 126 -0.647 11.673 -5.946 1.00 0.00 H new ATOM 910 N GLU A 127 -5.211 13.626 -4.687 1.00 0.00 N ATOM 911 CA GLU A 127 -6.611 13.996 -4.641 1.00 0.00 C ATOM 912 C GLU A 127 -7.567 12.825 -4.923 1.00 0.00 C ATOM 913 O GLU A 127 -8.740 13.032 -5.250 1.00 0.00 O ATOM 914 CB GLU A 127 -6.893 15.199 -5.536 1.00 0.00 C ATOM 915 CG GLU A 127 -6.318 16.525 -5.023 1.00 0.00 C ATOM 916 CD GLU A 127 -4.805 16.599 -5.038 1.00 0.00 C ATOM 917 OE1 GLU A 127 -4.232 17.028 -6.061 1.00 0.00 O ATOM 918 OE2 GLU A 127 -4.165 16.240 -4.031 1.00 0.00 O ATOM 0 H GLU A 127 -4.740 13.767 -3.793 1.00 0.00 H new ATOM 0 HA GLU A 127 -6.816 14.289 -3.611 1.00 0.00 H new ATOM 0 HB2 GLU A 127 -6.486 15.001 -6.528 1.00 0.00 H new ATOM 0 HB3 GLU A 127 -7.972 15.306 -5.650 1.00 0.00 H new ATOM 0 HG2 GLU A 127 -6.715 17.338 -5.630 1.00 0.00 H new ATOM 0 HG3 GLU A 127 -6.667 16.688 -4.004 1.00 0.00 H new ATOM 925 N GLY A 128 -7.080 11.618 -4.754 1.00 0.00 N ATOM 926 CA GLY A 128 -7.914 10.458 -4.937 1.00 0.00 C ATOM 927 C GLY A 128 -7.955 10.046 -6.381 1.00 0.00 C ATOM 928 O GLY A 128 -6.957 10.278 -7.093 1.00 0.00 O ATOM 929 OXT GLY A 128 -8.982 9.493 -6.842 1.00 0.00 O ATOM 0 H GLY A 128 -6.115 11.416 -4.491 1.00 0.00 H new ATOM 0 HA2 GLY A 128 -7.536 9.635 -4.331 1.00 0.00 H new ATOM 0 HA3 GLY A 128 -8.924 10.673 -4.588 1.00 0.00 H new TER 933 GLY A 128 HETATM 934 C1 DA2 A1129 -9.795 -2.023 -0.762 1.00 0.00 C HETATM 935 C2 DA2 A1129 -10.084 -3.734 1.038 1.00 0.00 C HETATM 936 N DA2 A1129 -13.934 -6.298 4.469 1.00 0.00 N HETATM 937 CA DA2 A1129 -14.555 -6.433 3.167 1.00 0.00 C HETATM 938 CB DA2 A1129 -14.189 -5.231 2.290 1.00 0.00 C HETATM 939 CG DA2 A1129 -14.463 -5.408 0.798 1.00 0.00 C HETATM 940 CD DA2 A1129 -14.033 -4.186 0.035 1.00 0.00 C HETATM 941 NE DA2 A1129 -12.626 -3.919 0.264 1.00 0.00 N HETATM 942 CZ DA2 A1129 -11.887 -3.073 -0.387 1.00 0.00 C HETATM 943 NH2 DA2 A1129 -12.375 -2.348 -1.367 1.00 0.00 N HETATM 944 NH1 DA2 A1129 -10.641 -2.949 -0.058 1.00 0.00 N HETATM 945 C DA2 A1129 -14.051 -7.705 2.548 1.00 0.00 C HETATM 946 O DA2 A1129 -14.858 -8.596 2.251 1.00 0.00 O HETATM 947 OXT DA2 A1129 -12.840 -7.835 2.379 1.00 0.00 O HETATM 0 HNH2 DA2 A1129 -11.924 -2.612 -2.243 1.00 0.00 H new HETATM 0 HCG2 DA2 A1129 -13.930 -6.283 0.426 1.00 0.00 H new HETATM 0 HCG1 DA2 A1129 -15.526 -5.590 0.636 1.00 0.00 H new HETATM 0 HCD2 DA2 A1129 -14.214 -4.332 -1.030 1.00 0.00 H new HETATM 0 HCD1 DA2 A1129 -14.628 -3.327 0.345 1.00 0.00 H new HETATM 0 HCB2 DA2 A1129 -14.742 -4.361 2.644 1.00 0.00 H new HETATM 0 HCB1 DA2 A1129 -13.130 -5.012 2.425 1.00 0.00 H new HETATM 0 HC23 DA2 A1129 -9.263 -4.347 0.666 1.00 0.00 H new HETATM 0 HC22 DA2 A1129 -9.713 -3.064 1.814 1.00 0.00 H new HETATM 0 HC21 DA2 A1129 -10.859 -4.378 1.455 1.00 0.00 H new HETATM 0 HC13 DA2 A1129 -9.411 -1.278 -0.065 1.00 0.00 H new HETATM 0 HC12 DA2 A1129 -8.961 -2.562 -1.213 1.00 0.00 H new HETATM 0 HC11 DA2 A1129 -10.370 -1.526 -1.543 1.00 0.00 H new HETATM 0 HNE DA2 A1129 -12.173 -4.448 1.009 1.00 0.00 H new HETATM 0 HN2 DA2 A1129 -14.076 -7.017 5.179 1.00 0.00 H new HETATM 0 HN1 DA2 A1129 -13.355 -5.484 4.676 1.00 0.00 H new HETATM 0 HCA DA2 A1129 -15.641 -6.466 3.260 1.00 0.00 H new