USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=18 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= -0.701 USER MOD Set 1.2: A 121 ASN : amide:sc= -2.36! C(o=-3.1!,f=-2.6!) USER MOD Set 2.1: A 80 MET CE :methyl 153:sc= -0.212 (180deg=-0.979) USER MOD Set 2.2: A 89 CYS SG : rot 180:sc= 0.0897 USER MOD Single : A 66 SER OG : rot 180:sc= 0.0733 USER MOD Single : A 67 THR OG1 : rot 73:sc= 1.24 USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 HIS :FLIP no HD1:sc=-0.00593 F(o=-0.53,f=-0.0059) USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ -161:sc= 1.29 (180deg=1.09) USER MOD Single : A 78 LYS NZ :NH3+ 175:sc= 1.22 (180deg=1.14) USER MOD Single : A 79 CYS SG : rot -20:sc= 0.254 USER MOD Single : A 84 SER OG : rot 94:sc= 1.23 USER MOD Single : A 88 GLN : amide:sc= -0.106 X(o=-0.11,f=-0.06) USER MOD Single : A 90 TYR OH : rot -12:sc= 0.0509 USER MOD Single : A 101 ASN : amide:sc= 1.06 K(o=1.1,f=-0.17) USER MOD Single : A 103 THR OG1 : rot 180:sc= -0.0164 USER MOD Single : A 107 THR OG1 : rot 180:sc= -0.117 USER MOD Single : A 111 TYR OH : rot -128:sc= 0.38 USER MOD Single : A 113 ASN : amide:sc= 1.17 K(o=1.2,f=-3.7!) USER MOD Single : A 123 LYS NZ :NH3+ -179:sc= 1.23 (180deg=1.2) USER MOD Single : A1129 DA2 NH2 :NH3+ -94:sc= -0.424 (180deg=-4.56!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 65 17.495 -10.424 1.127 1.00 0.00 N ATOM 2 CA ALA A 65 18.066 -9.609 0.059 1.00 0.00 C ATOM 3 C ALA A 65 17.565 -8.198 0.220 1.00 0.00 C ATOM 4 O ALA A 65 16.441 -8.007 0.628 1.00 0.00 O ATOM 5 CB ALA A 65 17.653 -10.159 -1.295 1.00 0.00 C ATOM 0 HA ALA A 65 19.154 -9.627 0.117 1.00 0.00 H new ATOM 0 HB1 ALA A 65 18.084 -9.544 -2.085 1.00 0.00 H new ATOM 0 HB2 ALA A 65 18.012 -11.183 -1.396 1.00 0.00 H new ATOM 0 HB3 ALA A 65 16.566 -10.145 -1.377 1.00 0.00 H new ATOM 13 N SER A 66 18.382 -7.224 -0.072 1.00 0.00 N ATOM 14 CA SER A 66 17.993 -5.842 0.059 1.00 0.00 C ATOM 15 C SER A 66 17.263 -5.354 -1.202 1.00 0.00 C ATOM 16 O SER A 66 17.531 -5.846 -2.306 1.00 0.00 O ATOM 17 CB SER A 66 19.244 -5.025 0.334 1.00 0.00 C ATOM 18 OG SER A 66 20.300 -5.427 -0.535 1.00 0.00 O ATOM 0 H SER A 66 19.335 -7.363 -0.407 1.00 0.00 H new ATOM 0 HA SER A 66 17.293 -5.725 0.886 1.00 0.00 H new ATOM 0 HB2 SER A 66 19.032 -3.965 0.193 1.00 0.00 H new ATOM 0 HB3 SER A 66 19.550 -5.154 1.372 1.00 0.00 H new ATOM 0 HG SER A 66 21.099 -4.891 -0.348 1.00 0.00 H new ATOM 24 N THR A 67 16.345 -4.425 -1.044 1.00 0.00 N ATOM 25 CA THR A 67 15.600 -3.875 -2.157 1.00 0.00 C ATOM 26 C THR A 67 15.492 -2.349 -1.996 1.00 0.00 C ATOM 27 O THR A 67 15.415 -1.830 -0.867 1.00 0.00 O ATOM 28 CB THR A 67 14.182 -4.519 -2.248 1.00 0.00 C ATOM 29 OG1 THR A 67 14.313 -5.951 -2.311 1.00 0.00 O ATOM 30 CG2 THR A 67 13.417 -4.044 -3.478 1.00 0.00 C ATOM 0 H THR A 67 16.093 -4.029 -0.138 1.00 0.00 H new ATOM 0 HA THR A 67 16.128 -4.102 -3.083 1.00 0.00 H new ATOM 0 HB THR A 67 13.625 -4.216 -1.361 1.00 0.00 H new ATOM 0 HG1 THR A 67 14.571 -6.295 -1.430 1.00 0.00 H new ATOM 0 HG21 THR A 67 12.435 -4.517 -3.501 1.00 0.00 H new ATOM 0 HG22 THR A 67 13.297 -2.961 -3.436 1.00 0.00 H new ATOM 0 HG23 THR A 67 13.971 -4.313 -4.377 1.00 0.00 H new ATOM 38 N GLN A 68 15.535 -1.640 -3.093 1.00 0.00 N ATOM 39 CA GLN A 68 15.440 -0.215 -3.070 1.00 0.00 C ATOM 40 C GLN A 68 14.010 0.219 -3.356 1.00 0.00 C ATOM 41 O GLN A 68 13.412 -0.231 -4.331 1.00 0.00 O ATOM 42 CB GLN A 68 16.385 0.407 -4.087 1.00 0.00 C ATOM 43 CG GLN A 68 16.338 1.913 -4.068 1.00 0.00 C ATOM 44 CD GLN A 68 17.353 2.565 -4.951 1.00 0.00 C ATOM 45 OE1 GLN A 68 17.755 2.031 -5.994 1.00 0.00 O ATOM 46 NE2 GLN A 68 17.792 3.708 -4.540 1.00 0.00 N ATOM 0 H GLN A 68 15.637 -2.040 -4.026 1.00 0.00 H new ATOM 0 HA GLN A 68 15.727 0.130 -2.077 1.00 0.00 H new ATOM 0 HB2 GLN A 68 17.403 0.075 -3.883 1.00 0.00 H new ATOM 0 HB3 GLN A 68 16.127 0.051 -5.084 1.00 0.00 H new ATOM 0 HG2 GLN A 68 15.344 2.239 -4.373 1.00 0.00 H new ATOM 0 HG3 GLN A 68 16.487 2.258 -3.045 1.00 0.00 H new ATOM 0 HE21 GLN A 68 17.433 4.111 -3.675 1.00 0.00 H new ATOM 0 HE22 GLN A 68 18.498 4.208 -5.081 1.00 0.00 H new ATOM 55 N PRO A 69 13.425 1.048 -2.483 1.00 0.00 N ATOM 56 CA PRO A 69 12.086 1.607 -2.687 1.00 0.00 C ATOM 57 C PRO A 69 11.994 2.442 -3.966 1.00 0.00 C ATOM 58 O PRO A 69 12.907 3.218 -4.293 1.00 0.00 O ATOM 59 CB PRO A 69 11.905 2.516 -1.474 1.00 0.00 C ATOM 60 CG PRO A 69 12.770 1.907 -0.448 1.00 0.00 C ATOM 61 CD PRO A 69 13.989 1.473 -1.187 1.00 0.00 C ATOM 0 HA PRO A 69 11.331 0.827 -2.788 1.00 0.00 H new ATOM 0 HB2 PRO A 69 12.205 3.541 -1.693 1.00 0.00 H new ATOM 0 HB3 PRO A 69 10.864 2.550 -1.151 1.00 0.00 H new ATOM 0 HG2 PRO A 69 13.017 2.622 0.337 1.00 0.00 H new ATOM 0 HG3 PRO A 69 12.278 1.062 0.034 1.00 0.00 H new ATOM 0 HD2 PRO A 69 14.708 2.284 -1.301 1.00 0.00 H new ATOM 0 HD3 PRO A 69 14.506 0.658 -0.680 1.00 0.00 H new ATOM 69 N THR A 70 10.911 2.275 -4.679 1.00 0.00 N ATOM 70 CA THR A 70 10.662 3.020 -5.902 1.00 0.00 C ATOM 71 C THR A 70 10.119 4.426 -5.566 1.00 0.00 C ATOM 72 O THR A 70 10.258 5.371 -6.346 1.00 0.00 O ATOM 73 CB THR A 70 9.664 2.246 -6.843 1.00 0.00 C ATOM 74 OG1 THR A 70 9.478 2.938 -8.093 1.00 0.00 O ATOM 75 CG2 THR A 70 8.303 2.047 -6.179 1.00 0.00 C ATOM 0 H THR A 70 10.170 1.618 -4.434 1.00 0.00 H new ATOM 0 HA THR A 70 11.605 3.128 -6.437 1.00 0.00 H new ATOM 0 HB THR A 70 10.112 1.271 -7.034 1.00 0.00 H new ATOM 0 HG1 THR A 70 8.855 2.433 -8.657 1.00 0.00 H new ATOM 0 HG21 THR A 70 7.642 1.509 -6.859 1.00 0.00 H new ATOM 0 HG22 THR A 70 8.426 1.471 -5.262 1.00 0.00 H new ATOM 0 HG23 THR A 70 7.868 3.018 -5.942 1.00 0.00 H new ATOM 83 N HIS A 71 9.551 4.547 -4.393 1.00 0.00 N ATOM 84 CA HIS A 71 8.938 5.758 -3.935 1.00 0.00 C ATOM 85 C HIS A 71 9.282 5.877 -2.460 1.00 0.00 C ATOM 86 O HIS A 71 9.445 4.851 -1.792 1.00 0.00 O ATOM 87 CB HIS A 71 7.415 5.613 -4.137 1.00 0.00 C ATOM 88 CG HIS A 71 6.568 6.837 -3.891 1.00 0.00 C ATOM 89 ND1 HIS A 71 6.449 7.630 -2.799 1.00 0.00 N flip ATOM 90 CD2 HIS A 71 5.637 7.295 -4.785 1.00 0.00 C flip ATOM 91 CE1 HIS A 71 5.449 8.565 -3.017 1.00 0.00 C flip ATOM 92 NE2 HIS A 71 4.995 8.313 -4.232 1.00 0.00 N flip ATOM 0 H HIS A 71 9.503 3.785 -3.717 1.00 0.00 H new ATOM 0 HA HIS A 71 9.280 6.644 -4.470 1.00 0.00 H new ATOM 0 HB2 HIS A 71 7.240 5.281 -5.160 1.00 0.00 H new ATOM 0 HB3 HIS A 71 7.061 4.819 -3.479 1.00 0.00 H new ATOM 0 HD2 HIS A 71 5.457 6.895 -5.772 1.00 0.00 H new ATOM 0 HE1 HIS A 71 5.113 9.335 -2.339 1.00 0.00 H new ATOM 0 HE2 HIS A 71 4.246 8.836 -4.686 1.00 0.00 H new ATOM 100 N SER A 72 9.429 7.076 -1.964 1.00 0.00 N ATOM 101 CA SER A 72 9.715 7.272 -0.571 1.00 0.00 C ATOM 102 C SER A 72 8.424 7.252 0.247 1.00 0.00 C ATOM 103 O SER A 72 7.614 8.194 0.197 1.00 0.00 O ATOM 104 CB SER A 72 10.475 8.570 -0.368 1.00 0.00 C ATOM 105 OG SER A 72 11.682 8.569 -1.125 1.00 0.00 O ATOM 0 H SER A 72 9.355 7.935 -2.508 1.00 0.00 H new ATOM 0 HA SER A 72 10.345 6.454 -0.221 1.00 0.00 H new ATOM 0 HB2 SER A 72 9.852 9.413 -0.668 1.00 0.00 H new ATOM 0 HB3 SER A 72 10.703 8.702 0.690 1.00 0.00 H new ATOM 0 HG SER A 72 12.158 9.414 -0.983 1.00 0.00 H new ATOM 111 N TRP A 73 8.214 6.169 0.941 1.00 0.00 N ATOM 112 CA TRP A 73 7.055 5.991 1.780 1.00 0.00 C ATOM 113 C TRP A 73 7.452 5.975 3.239 1.00 0.00 C ATOM 114 O TRP A 73 8.594 5.617 3.571 1.00 0.00 O ATOM 115 CB TRP A 73 6.314 4.692 1.424 1.00 0.00 C ATOM 116 CG TRP A 73 5.642 4.728 0.091 1.00 0.00 C ATOM 117 CD1 TRP A 73 5.984 4.036 -1.036 1.00 0.00 C ATOM 118 CD2 TRP A 73 4.506 5.519 -0.252 1.00 0.00 C ATOM 119 NE1 TRP A 73 5.112 4.350 -2.051 1.00 0.00 N ATOM 120 CE2 TRP A 73 4.202 5.255 -1.592 1.00 0.00 C ATOM 121 CE3 TRP A 73 3.712 6.424 0.454 1.00 0.00 C ATOM 122 CZ2 TRP A 73 3.143 5.862 -2.245 1.00 0.00 C ATOM 123 CZ3 TRP A 73 2.664 7.025 -0.196 1.00 0.00 C ATOM 124 CH2 TRP A 73 2.389 6.740 -1.531 1.00 0.00 C ATOM 0 H TRP A 73 8.850 5.372 0.942 1.00 0.00 H new ATOM 0 HA TRP A 73 6.384 6.832 1.606 1.00 0.00 H new ATOM 0 HB2 TRP A 73 7.023 3.864 1.441 1.00 0.00 H new ATOM 0 HB3 TRP A 73 5.567 4.488 2.192 1.00 0.00 H new ATOM 0 HD1 TRP A 73 6.812 3.348 -1.117 1.00 0.00 H new ATOM 0 HE1 TRP A 73 5.141 3.967 -2.996 1.00 0.00 H new ATOM 0 HE3 TRP A 73 3.918 6.647 1.490 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 2.924 5.647 -3.280 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 2.043 7.730 0.336 1.00 0.00 H new ATOM 0 HH2 TRP A 73 1.555 7.229 -2.012 1.00 0.00 H new ATOM 135 N LYS A 74 6.550 6.393 4.107 1.00 0.00 N ATOM 136 CA LYS A 74 6.793 6.325 5.530 1.00 0.00 C ATOM 137 C LYS A 74 5.581 5.696 6.217 1.00 0.00 C ATOM 138 O LYS A 74 4.488 5.650 5.644 1.00 0.00 O ATOM 139 CB LYS A 74 7.051 7.697 6.153 1.00 0.00 C ATOM 140 CG LYS A 74 5.815 8.547 6.250 1.00 0.00 C ATOM 141 CD LYS A 74 6.008 9.685 7.211 1.00 0.00 C ATOM 142 CE LYS A 74 4.692 10.355 7.512 1.00 0.00 C ATOM 143 NZ LYS A 74 4.119 11.062 6.341 1.00 0.00 N ATOM 0 H LYS A 74 5.643 6.783 3.849 1.00 0.00 H new ATOM 0 HA LYS A 74 7.689 5.722 5.674 1.00 0.00 H new ATOM 0 HB2 LYS A 74 7.471 7.563 7.150 1.00 0.00 H new ATOM 0 HB3 LYS A 74 7.800 8.223 5.560 1.00 0.00 H new ATOM 0 HG2 LYS A 74 5.563 8.939 5.265 1.00 0.00 H new ATOM 0 HG3 LYS A 74 4.974 7.934 6.574 1.00 0.00 H new ATOM 0 HD2 LYS A 74 6.454 9.316 8.135 1.00 0.00 H new ATOM 0 HD3 LYS A 74 6.703 10.411 6.789 1.00 0.00 H new ATOM 0 HE2 LYS A 74 3.981 9.606 7.861 1.00 0.00 H new ATOM 0 HE3 LYS A 74 4.831 11.066 8.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 3.412 11.753 6.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 4.877 11.556 5.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 3.665 10.373 5.708 1.00 0.00 H new ATOM 157 N VAL A 75 5.793 5.184 7.400 1.00 0.00 N ATOM 158 CA VAL A 75 4.735 4.616 8.215 1.00 0.00 C ATOM 159 C VAL A 75 3.755 5.716 8.618 1.00 0.00 C ATOM 160 O VAL A 75 4.178 6.813 9.006 1.00 0.00 O ATOM 161 CB VAL A 75 5.305 3.901 9.476 1.00 0.00 C ATOM 162 CG1 VAL A 75 4.190 3.358 10.361 1.00 0.00 C ATOM 163 CG2 VAL A 75 6.232 2.770 9.068 1.00 0.00 C ATOM 0 H VAL A 75 6.714 5.146 7.836 1.00 0.00 H new ATOM 0 HA VAL A 75 4.212 3.863 7.625 1.00 0.00 H new ATOM 0 HB VAL A 75 5.866 4.640 10.048 1.00 0.00 H new ATOM 0 HG11 VAL A 75 4.624 2.866 11.231 1.00 0.00 H new ATOM 0 HG12 VAL A 75 3.553 4.179 10.689 1.00 0.00 H new ATOM 0 HG13 VAL A 75 3.595 2.640 9.797 1.00 0.00 H new ATOM 0 HG21 VAL A 75 6.622 2.280 9.960 1.00 0.00 H new ATOM 0 HG22 VAL A 75 5.681 2.046 8.468 1.00 0.00 H new ATOM 0 HG23 VAL A 75 7.059 3.171 8.483 1.00 0.00 H new ATOM 173 N GLY A 76 2.476 5.435 8.526 1.00 0.00 N ATOM 174 CA GLY A 76 1.490 6.409 8.884 1.00 0.00 C ATOM 175 C GLY A 76 1.279 7.404 7.783 1.00 0.00 C ATOM 176 O GLY A 76 1.185 8.617 8.028 1.00 0.00 O ATOM 0 H GLY A 76 2.102 4.541 8.207 1.00 0.00 H new ATOM 0 HA2 GLY A 76 0.548 5.909 9.110 1.00 0.00 H new ATOM 0 HA3 GLY A 76 1.801 6.928 9.791 1.00 0.00 H new ATOM 180 N ASP A 77 1.257 6.916 6.569 1.00 0.00 N ATOM 181 CA ASP A 77 1.008 7.765 5.430 1.00 0.00 C ATOM 182 C ASP A 77 -0.164 7.209 4.706 1.00 0.00 C ATOM 183 O ASP A 77 -0.422 5.990 4.768 1.00 0.00 O ATOM 184 CB ASP A 77 2.152 7.738 4.444 1.00 0.00 C ATOM 185 CG ASP A 77 2.463 9.086 3.804 1.00 0.00 C ATOM 186 OD1 ASP A 77 1.727 9.535 2.906 1.00 0.00 O ATOM 187 OD2 ASP A 77 3.486 9.704 4.171 1.00 0.00 O ATOM 0 H ASP A 77 1.409 5.933 6.343 1.00 0.00 H new ATOM 0 HA ASP A 77 0.862 8.782 5.793 1.00 0.00 H new ATOM 0 HB2 ASP A 77 3.046 7.376 4.953 1.00 0.00 H new ATOM 0 HB3 ASP A 77 1.920 7.020 3.657 1.00 0.00 H new ATOM 192 N LYS A 78 -0.856 8.051 4.038 1.00 0.00 N ATOM 193 CA LYS A 78 -1.920 7.659 3.213 1.00 0.00 C ATOM 194 C LYS A 78 -1.446 7.509 1.828 1.00 0.00 C ATOM 195 O LYS A 78 -0.791 8.386 1.273 1.00 0.00 O ATOM 196 CB LYS A 78 -3.049 8.641 3.294 1.00 0.00 C ATOM 197 CG LYS A 78 -3.863 8.474 4.536 1.00 0.00 C ATOM 198 CD LYS A 78 -4.677 7.185 4.462 1.00 0.00 C ATOM 199 CE LYS A 78 -5.574 6.977 5.660 1.00 0.00 C ATOM 200 NZ LYS A 78 -6.653 7.982 5.737 1.00 0.00 N ATOM 0 H LYS A 78 -0.690 9.057 4.054 1.00 0.00 H new ATOM 0 HA LYS A 78 -2.298 6.697 3.558 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -2.649 9.654 3.259 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -3.693 8.523 2.422 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -3.209 8.451 5.408 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -4.530 9.327 4.660 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -5.286 7.199 3.558 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -3.997 6.338 4.374 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -6.012 5.980 5.613 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -4.976 7.020 6.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -7.290 7.748 6.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -6.240 8.924 5.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -7.190 7.983 4.846 1.00 0.00 H new ATOM 214 N CYS A 79 -1.788 6.430 1.272 1.00 0.00 N ATOM 215 CA CYS A 79 -1.398 6.091 -0.037 1.00 0.00 C ATOM 216 C CYS A 79 -2.553 5.421 -0.689 1.00 0.00 C ATOM 217 O CYS A 79 -3.609 5.249 -0.066 1.00 0.00 O ATOM 218 CB CYS A 79 -0.202 5.143 0.026 1.00 0.00 C ATOM 219 SG CYS A 79 -0.481 3.670 1.042 1.00 0.00 S ATOM 0 H CYS A 79 -2.369 5.725 1.725 1.00 0.00 H new ATOM 0 HA CYS A 79 -1.109 6.976 -0.604 1.00 0.00 H new ATOM 0 HB2 CYS A 79 0.054 4.830 -0.986 1.00 0.00 H new ATOM 0 HB3 CYS A 79 0.658 5.685 0.419 1.00 0.00 H new ATOM 0 HG CYS A 79 -1.467 3.888 1.861 1.00 0.00 H new ATOM 225 N MET A 80 -2.409 5.081 -1.906 1.00 0.00 N ATOM 226 CA MET A 80 -3.400 4.330 -2.550 1.00 0.00 C ATOM 227 C MET A 80 -2.782 3.052 -2.944 1.00 0.00 C ATOM 228 O MET A 80 -1.705 3.036 -3.512 1.00 0.00 O ATOM 229 CB MET A 80 -4.008 5.049 -3.745 1.00 0.00 C ATOM 230 CG MET A 80 -4.611 6.396 -3.396 1.00 0.00 C ATOM 231 SD MET A 80 -5.745 7.001 -4.648 1.00 0.00 S ATOM 232 CE MET A 80 -7.059 5.794 -4.458 1.00 0.00 C ATOM 0 H MET A 80 -1.601 5.316 -2.483 1.00 0.00 H new ATOM 0 HA MET A 80 -4.235 4.168 -1.869 1.00 0.00 H new ATOM 0 HB2 MET A 80 -3.239 5.190 -4.505 1.00 0.00 H new ATOM 0 HB3 MET A 80 -4.779 4.417 -4.185 1.00 0.00 H new ATOM 0 HG2 MET A 80 -5.137 6.317 -2.445 1.00 0.00 H new ATOM 0 HG3 MET A 80 -3.810 7.122 -3.258 1.00 0.00 H new ATOM 0 HE1 MET A 80 -8.007 6.236 -4.765 1.00 0.00 H new ATOM 0 HE2 MET A 80 -6.846 4.924 -5.079 1.00 0.00 H new ATOM 0 HE3 MET A 80 -7.123 5.487 -3.414 1.00 0.00 H new ATOM 242 N ALA A 81 -3.419 2.001 -2.636 1.00 0.00 N ATOM 243 CA ALA A 81 -2.877 0.721 -2.896 1.00 0.00 C ATOM 244 C ALA A 81 -3.774 0.004 -3.822 1.00 0.00 C ATOM 245 O ALA A 81 -4.981 0.248 -3.842 1.00 0.00 O ATOM 246 CB ALA A 81 -2.707 -0.058 -1.607 1.00 0.00 C ATOM 0 H ALA A 81 -4.338 1.994 -2.193 1.00 0.00 H new ATOM 0 HA ALA A 81 -1.892 0.827 -3.351 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -2.289 -1.040 -1.828 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -2.033 0.482 -0.942 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -3.676 -0.177 -1.123 1.00 0.00 H new ATOM 252 N VAL A 82 -3.207 -0.838 -4.596 1.00 0.00 N ATOM 253 CA VAL A 82 -3.945 -1.626 -5.518 1.00 0.00 C ATOM 254 C VAL A 82 -4.451 -2.837 -4.784 1.00 0.00 C ATOM 255 O VAL A 82 -3.674 -3.564 -4.191 1.00 0.00 O ATOM 256 CB VAL A 82 -3.050 -2.043 -6.712 1.00 0.00 C ATOM 257 CG1 VAL A 82 -3.784 -2.976 -7.663 1.00 0.00 C ATOM 258 CG2 VAL A 82 -2.577 -0.802 -7.448 1.00 0.00 C ATOM 0 H VAL A 82 -2.201 -1.006 -4.612 1.00 0.00 H new ATOM 0 HA VAL A 82 -4.781 -1.055 -5.921 1.00 0.00 H new ATOM 0 HB VAL A 82 -2.190 -2.587 -6.322 1.00 0.00 H new ATOM 0 HG11 VAL A 82 -3.125 -3.247 -8.488 1.00 0.00 H new ATOM 0 HG12 VAL A 82 -4.086 -3.877 -7.128 1.00 0.00 H new ATOM 0 HG13 VAL A 82 -4.668 -2.474 -8.055 1.00 0.00 H new ATOM 0 HG21 VAL A 82 -1.947 -1.095 -8.288 1.00 0.00 H new ATOM 0 HG22 VAL A 82 -3.439 -0.247 -7.817 1.00 0.00 H new ATOM 0 HG23 VAL A 82 -2.004 -0.172 -6.768 1.00 0.00 H new ATOM 268 N TRP A 83 -5.747 -3.001 -4.757 1.00 0.00 N ATOM 269 CA TRP A 83 -6.347 -4.122 -4.100 1.00 0.00 C ATOM 270 C TRP A 83 -6.024 -5.350 -4.896 1.00 0.00 C ATOM 271 O TRP A 83 -6.278 -5.383 -6.076 1.00 0.00 O ATOM 272 CB TRP A 83 -7.869 -3.946 -4.022 1.00 0.00 C ATOM 273 CG TRP A 83 -8.557 -4.940 -3.135 1.00 0.00 C ATOM 274 CD1 TRP A 83 -7.991 -5.647 -2.122 1.00 0.00 C ATOM 275 CD2 TRP A 83 -9.950 -5.296 -3.136 1.00 0.00 C ATOM 276 NE1 TRP A 83 -8.925 -6.433 -1.521 1.00 0.00 N ATOM 277 CE2 TRP A 83 -10.132 -6.224 -2.103 1.00 0.00 C ATOM 278 CE3 TRP A 83 -11.057 -4.928 -3.902 1.00 0.00 C ATOM 279 CZ2 TRP A 83 -11.363 -6.782 -1.811 1.00 0.00 C ATOM 280 CZ3 TRP A 83 -12.284 -5.487 -3.607 1.00 0.00 C ATOM 281 CH2 TRP A 83 -12.423 -6.405 -2.565 1.00 0.00 C ATOM 0 H TRP A 83 -6.412 -2.360 -5.190 1.00 0.00 H new ATOM 0 HA TRP A 83 -5.961 -4.207 -3.084 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -8.089 -2.941 -3.662 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -8.285 -4.023 -5.027 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -6.951 -5.593 -1.836 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -8.745 -7.079 -0.752 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -10.955 -4.219 -4.710 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -11.476 -7.495 -1.008 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -13.149 -5.210 -4.191 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -13.396 -6.824 -2.356 1.00 0.00 H new ATOM 292 N SER A 84 -5.488 -6.342 -4.253 1.00 0.00 N ATOM 293 CA SER A 84 -5.106 -7.572 -4.903 1.00 0.00 C ATOM 294 C SER A 84 -6.291 -8.263 -5.581 1.00 0.00 C ATOM 295 O SER A 84 -6.135 -8.939 -6.584 1.00 0.00 O ATOM 296 CB SER A 84 -4.498 -8.504 -3.879 1.00 0.00 C ATOM 297 OG SER A 84 -3.225 -8.049 -3.426 1.00 0.00 O ATOM 0 H SER A 84 -5.299 -6.327 -3.251 1.00 0.00 H new ATOM 0 HA SER A 84 -4.382 -7.327 -5.681 1.00 0.00 H new ATOM 0 HB2 SER A 84 -5.173 -8.596 -3.028 1.00 0.00 H new ATOM 0 HB3 SER A 84 -4.393 -9.499 -4.312 1.00 0.00 H new ATOM 0 HG SER A 84 -3.339 -7.515 -2.612 1.00 0.00 H new ATOM 303 N GLU A 85 -7.455 -8.052 -5.040 1.00 0.00 N ATOM 304 CA GLU A 85 -8.647 -8.721 -5.522 1.00 0.00 C ATOM 305 C GLU A 85 -9.306 -8.039 -6.714 1.00 0.00 C ATOM 306 O GLU A 85 -9.732 -8.707 -7.646 1.00 0.00 O ATOM 307 CB GLU A 85 -9.633 -8.881 -4.397 1.00 0.00 C ATOM 308 CG GLU A 85 -9.117 -9.770 -3.296 1.00 0.00 C ATOM 309 CD GLU A 85 -10.177 -10.149 -2.298 1.00 0.00 C ATOM 310 OE1 GLU A 85 -11.140 -10.844 -2.682 1.00 0.00 O ATOM 311 OE2 GLU A 85 -10.035 -9.820 -1.101 1.00 0.00 O ATOM 0 H GLU A 85 -7.614 -7.418 -4.257 1.00 0.00 H new ATOM 0 HA GLU A 85 -8.324 -9.697 -5.884 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -9.871 -7.900 -3.985 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -10.562 -9.296 -4.789 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -8.699 -10.676 -3.735 1.00 0.00 H new ATOM 0 HG3 GLU A 85 -8.304 -9.262 -2.778 1.00 0.00 H new ATOM 318 N ASP A 86 -9.393 -6.731 -6.694 1.00 0.00 N ATOM 319 CA ASP A 86 -10.092 -6.021 -7.784 1.00 0.00 C ATOM 320 C ASP A 86 -9.099 -5.342 -8.695 1.00 0.00 C ATOM 321 O ASP A 86 -9.419 -4.932 -9.806 1.00 0.00 O ATOM 322 CB ASP A 86 -11.068 -5.004 -7.199 1.00 0.00 C ATOM 323 CG ASP A 86 -11.986 -4.344 -8.209 1.00 0.00 C ATOM 324 OD1 ASP A 86 -12.476 -5.021 -9.147 1.00 0.00 O ATOM 325 OD2 ASP A 86 -12.287 -3.167 -8.038 1.00 0.00 O ATOM 0 H ASP A 86 -9.006 -6.133 -5.964 1.00 0.00 H new ATOM 0 HA ASP A 86 -10.653 -6.746 -8.374 1.00 0.00 H new ATOM 0 HB2 ASP A 86 -11.679 -5.501 -6.445 1.00 0.00 H new ATOM 0 HB3 ASP A 86 -10.498 -4.229 -6.687 1.00 0.00 H new ATOM 330 N GLY A 87 -7.886 -5.218 -8.210 1.00 0.00 N ATOM 331 CA GLY A 87 -6.823 -4.621 -8.997 1.00 0.00 C ATOM 332 C GLY A 87 -6.983 -3.124 -9.181 1.00 0.00 C ATOM 333 O GLY A 87 -6.338 -2.527 -10.030 1.00 0.00 O ATOM 0 H GLY A 87 -7.607 -5.521 -7.277 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -5.866 -4.821 -8.514 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -6.792 -5.099 -9.976 1.00 0.00 H new ATOM 337 N GLN A 88 -7.864 -2.522 -8.415 1.00 0.00 N ATOM 338 CA GLN A 88 -8.056 -1.087 -8.480 1.00 0.00 C ATOM 339 C GLN A 88 -7.371 -0.437 -7.302 1.00 0.00 C ATOM 340 O GLN A 88 -7.057 -1.119 -6.322 1.00 0.00 O ATOM 341 CB GLN A 88 -9.533 -0.731 -8.467 1.00 0.00 C ATOM 342 CG GLN A 88 -10.352 -1.341 -9.588 1.00 0.00 C ATOM 343 CD GLN A 88 -9.813 -1.025 -10.962 1.00 0.00 C ATOM 344 OE1 GLN A 88 -10.121 0.019 -11.542 1.00 0.00 O ATOM 345 NE2 GLN A 88 -9.075 -1.942 -11.521 1.00 0.00 N ATOM 0 H GLN A 88 -8.460 -3.001 -7.740 1.00 0.00 H new ATOM 0 HA GLN A 88 -7.624 -0.723 -9.412 1.00 0.00 H new ATOM 0 HB2 GLN A 88 -9.958 -1.046 -7.514 1.00 0.00 H new ATOM 0 HB3 GLN A 88 -9.630 0.354 -8.516 1.00 0.00 H new ATOM 0 HG2 GLN A 88 -10.384 -2.423 -9.458 1.00 0.00 H new ATOM 0 HG3 GLN A 88 -11.378 -0.981 -9.516 1.00 0.00 H new ATOM 0 HE21 GLN A 88 -8.842 -2.792 -11.008 1.00 0.00 H new ATOM 0 HE22 GLN A 88 -8.730 -1.810 -12.472 1.00 0.00 H new ATOM 354 N CYS A 89 -7.163 0.856 -7.369 1.00 0.00 N ATOM 355 CA CYS A 89 -6.499 1.555 -6.295 1.00 0.00 C ATOM 356 C CYS A 89 -7.515 2.055 -5.270 1.00 0.00 C ATOM 357 O CYS A 89 -8.588 2.558 -5.631 1.00 0.00 O ATOM 358 CB CYS A 89 -5.651 2.704 -6.853 1.00 0.00 C ATOM 359 SG CYS A 89 -6.566 3.868 -7.888 1.00 0.00 S ATOM 0 H CYS A 89 -7.443 1.444 -8.154 1.00 0.00 H new ATOM 0 HA CYS A 89 -5.830 0.862 -5.784 1.00 0.00 H new ATOM 0 HB2 CYS A 89 -5.205 3.249 -6.021 1.00 0.00 H new ATOM 0 HB3 CYS A 89 -4.831 2.285 -7.436 1.00 0.00 H new ATOM 0 HG CYS A 89 -5.763 4.800 -8.307 1.00 0.00 H new ATOM 365 N TYR A 90 -7.188 1.876 -4.017 1.00 0.00 N ATOM 366 CA TYR A 90 -8.017 2.282 -2.887 1.00 0.00 C ATOM 367 C TYR A 90 -7.153 2.978 -1.858 1.00 0.00 C ATOM 368 O TYR A 90 -5.940 2.777 -1.854 1.00 0.00 O ATOM 369 CB TYR A 90 -8.695 1.077 -2.248 1.00 0.00 C ATOM 370 CG TYR A 90 -9.749 0.412 -3.103 1.00 0.00 C ATOM 371 CD1 TYR A 90 -9.419 -0.562 -4.040 1.00 0.00 C ATOM 372 CD2 TYR A 90 -11.074 0.752 -2.960 1.00 0.00 C ATOM 373 CE1 TYR A 90 -10.388 -1.172 -4.808 1.00 0.00 C ATOM 374 CE2 TYR A 90 -12.051 0.147 -3.721 1.00 0.00 C ATOM 375 CZ TYR A 90 -11.703 -0.813 -4.643 1.00 0.00 C ATOM 376 OH TYR A 90 -12.682 -1.398 -5.417 1.00 0.00 O ATOM 0 H TYR A 90 -6.314 1.432 -3.735 1.00 0.00 H new ATOM 0 HA TYR A 90 -8.790 2.960 -3.249 1.00 0.00 H new ATOM 0 HB2 TYR A 90 -7.932 0.339 -1.998 1.00 0.00 H new ATOM 0 HB3 TYR A 90 -9.154 1.391 -1.311 1.00 0.00 H new ATOM 0 HD1 TYR A 90 -8.385 -0.845 -4.168 1.00 0.00 H new ATOM 0 HD2 TYR A 90 -11.354 1.506 -2.239 1.00 0.00 H new ATOM 0 HE1 TYR A 90 -10.115 -1.925 -5.533 1.00 0.00 H new ATOM 0 HE2 TYR A 90 -13.087 0.426 -3.594 1.00 0.00 H new ATOM 0 HH TYR A 90 -12.265 -1.895 -6.152 1.00 0.00 H new ATOM 386 N GLU A 91 -7.754 3.788 -0.999 1.00 0.00 N ATOM 387 CA GLU A 91 -6.980 4.540 -0.010 1.00 0.00 C ATOM 388 C GLU A 91 -6.526 3.603 1.095 1.00 0.00 C ATOM 389 O GLU A 91 -7.334 2.909 1.709 1.00 0.00 O ATOM 390 CB GLU A 91 -7.803 5.674 0.614 1.00 0.00 C ATOM 391 CG GLU A 91 -6.966 6.594 1.522 1.00 0.00 C ATOM 392 CD GLU A 91 -7.777 7.617 2.295 1.00 0.00 C ATOM 393 OE1 GLU A 91 -8.124 8.680 1.739 1.00 0.00 O ATOM 394 OE2 GLU A 91 -8.056 7.390 3.498 1.00 0.00 O ATOM 0 H GLU A 91 -8.761 3.944 -0.962 1.00 0.00 H new ATOM 0 HA GLU A 91 -6.124 4.978 -0.523 1.00 0.00 H new ATOM 0 HB2 GLU A 91 -8.253 6.269 -0.181 1.00 0.00 H new ATOM 0 HB3 GLU A 91 -8.620 5.246 1.194 1.00 0.00 H new ATOM 0 HG2 GLU A 91 -6.411 5.978 2.230 1.00 0.00 H new ATOM 0 HG3 GLU A 91 -6.231 7.118 0.910 1.00 0.00 H new ATOM 401 N ALA A 92 -5.256 3.578 1.337 1.00 0.00 N ATOM 402 CA ALA A 92 -4.697 2.729 2.354 1.00 0.00 C ATOM 403 C ALA A 92 -3.655 3.461 3.162 1.00 0.00 C ATOM 404 O ALA A 92 -2.989 4.368 2.663 1.00 0.00 O ATOM 405 CB ALA A 92 -4.108 1.489 1.732 1.00 0.00 C ATOM 0 H ALA A 92 -4.570 4.144 0.838 1.00 0.00 H new ATOM 0 HA ALA A 92 -5.500 2.436 3.031 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -3.688 0.855 2.513 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -4.888 0.943 1.201 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -3.322 1.771 1.032 1.00 0.00 H new ATOM 411 N GLU A 93 -3.529 3.089 4.396 1.00 0.00 N ATOM 412 CA GLU A 93 -2.564 3.675 5.275 1.00 0.00 C ATOM 413 C GLU A 93 -1.476 2.659 5.602 1.00 0.00 C ATOM 414 O GLU A 93 -1.764 1.498 5.886 1.00 0.00 O ATOM 415 CB GLU A 93 -3.251 4.188 6.541 1.00 0.00 C ATOM 416 CG GLU A 93 -2.314 4.810 7.551 1.00 0.00 C ATOM 417 CD GLU A 93 -3.053 5.458 8.702 1.00 0.00 C ATOM 418 OE1 GLU A 93 -3.406 4.762 9.669 1.00 0.00 O ATOM 419 OE2 GLU A 93 -3.302 6.676 8.660 1.00 0.00 O ATOM 0 H GLU A 93 -4.099 2.362 4.828 1.00 0.00 H new ATOM 0 HA GLU A 93 -2.093 4.526 4.783 1.00 0.00 H new ATOM 0 HB2 GLU A 93 -4.003 4.925 6.259 1.00 0.00 H new ATOM 0 HB3 GLU A 93 -3.779 3.360 7.015 1.00 0.00 H new ATOM 0 HG2 GLU A 93 -1.643 4.044 7.939 1.00 0.00 H new ATOM 0 HG3 GLU A 93 -1.693 5.556 7.055 1.00 0.00 H new ATOM 426 N ILE A 94 -0.248 3.092 5.489 1.00 0.00 N ATOM 427 CA ILE A 94 0.920 2.271 5.762 1.00 0.00 C ATOM 428 C ILE A 94 1.107 2.017 7.252 1.00 0.00 C ATOM 429 O ILE A 94 1.239 2.951 8.051 1.00 0.00 O ATOM 430 CB ILE A 94 2.178 2.932 5.191 1.00 0.00 C ATOM 431 CG1 ILE A 94 1.990 3.161 3.699 1.00 0.00 C ATOM 432 CG2 ILE A 94 3.404 2.065 5.450 1.00 0.00 C ATOM 433 CD1 ILE A 94 3.013 4.062 3.085 1.00 0.00 C ATOM 0 H ILE A 94 -0.019 4.043 5.199 1.00 0.00 H new ATOM 0 HA ILE A 94 0.757 1.308 5.277 1.00 0.00 H new ATOM 0 HB ILE A 94 2.336 3.891 5.685 1.00 0.00 H new ATOM 0 HG12 ILE A 94 2.017 2.198 3.189 1.00 0.00 H new ATOM 0 HG13 ILE A 94 1.000 3.585 3.529 1.00 0.00 H new ATOM 0 HG21 ILE A 94 4.288 2.552 5.037 1.00 0.00 H new ATOM 0 HG22 ILE A 94 3.533 1.929 6.524 1.00 0.00 H new ATOM 0 HG23 ILE A 94 3.269 1.093 4.975 1.00 0.00 H new ATOM 0 HD11 ILE A 94 2.808 4.173 2.020 1.00 0.00 H new ATOM 0 HD12 ILE A 94 2.973 5.039 3.566 1.00 0.00 H new ATOM 0 HD13 ILE A 94 4.005 3.631 3.220 1.00 0.00 H new ATOM 445 N GLU A 95 1.151 0.754 7.587 1.00 0.00 N ATOM 446 CA GLU A 95 1.305 0.284 8.944 1.00 0.00 C ATOM 447 C GLU A 95 2.756 -0.073 9.234 1.00 0.00 C ATOM 448 O GLU A 95 3.278 0.206 10.305 1.00 0.00 O ATOM 449 CB GLU A 95 0.461 -0.962 9.100 1.00 0.00 C ATOM 450 CG GLU A 95 -1.005 -0.721 8.864 1.00 0.00 C ATOM 451 CD GLU A 95 -1.623 0.092 9.960 1.00 0.00 C ATOM 452 OE1 GLU A 95 -1.901 -0.473 11.043 1.00 0.00 O ATOM 453 OE2 GLU A 95 -1.830 1.289 9.786 1.00 0.00 O ATOM 0 H GLU A 95 1.079 -0.001 6.905 1.00 0.00 H new ATOM 0 HA GLU A 95 0.996 1.068 9.635 1.00 0.00 H new ATOM 0 HB2 GLU A 95 0.814 -1.721 8.402 1.00 0.00 H new ATOM 0 HB3 GLU A 95 0.599 -1.363 10.104 1.00 0.00 H new ATOM 0 HG2 GLU A 95 -1.139 -0.208 7.912 1.00 0.00 H new ATOM 0 HG3 GLU A 95 -1.522 -1.678 8.786 1.00 0.00 H new ATOM 460 N GLU A 96 3.399 -0.685 8.270 1.00 0.00 N ATOM 461 CA GLU A 96 4.745 -1.175 8.416 1.00 0.00 C ATOM 462 C GLU A 96 5.415 -1.187 7.062 1.00 0.00 C ATOM 463 O GLU A 96 4.766 -1.466 6.068 1.00 0.00 O ATOM 464 CB GLU A 96 4.702 -2.591 9.028 1.00 0.00 C ATOM 465 CG GLU A 96 5.995 -3.371 8.935 1.00 0.00 C ATOM 466 CD GLU A 96 5.938 -4.696 9.652 1.00 0.00 C ATOM 467 OE1 GLU A 96 5.386 -5.668 9.101 1.00 0.00 O ATOM 468 OE2 GLU A 96 6.454 -4.799 10.775 1.00 0.00 O ATOM 0 H GLU A 96 2.995 -0.858 7.350 1.00 0.00 H new ATOM 0 HA GLU A 96 5.319 -0.528 9.080 1.00 0.00 H new ATOM 0 HB2 GLU A 96 4.421 -2.508 10.078 1.00 0.00 H new ATOM 0 HB3 GLU A 96 3.916 -3.160 8.532 1.00 0.00 H new ATOM 0 HG2 GLU A 96 6.235 -3.542 7.886 1.00 0.00 H new ATOM 0 HG3 GLU A 96 6.804 -2.773 9.353 1.00 0.00 H new ATOM 475 N ILE A 97 6.680 -0.861 7.014 1.00 0.00 N ATOM 476 CA ILE A 97 7.416 -0.871 5.764 1.00 0.00 C ATOM 477 C ILE A 97 8.555 -1.850 5.852 1.00 0.00 C ATOM 478 O ILE A 97 9.291 -1.860 6.832 1.00 0.00 O ATOM 479 CB ILE A 97 7.990 0.527 5.418 1.00 0.00 C ATOM 480 CG1 ILE A 97 6.867 1.540 5.305 1.00 0.00 C ATOM 481 CG2 ILE A 97 8.806 0.488 4.111 1.00 0.00 C ATOM 482 CD1 ILE A 97 7.340 2.927 5.029 1.00 0.00 C ATOM 0 H ILE A 97 7.230 -0.583 7.827 1.00 0.00 H new ATOM 0 HA ILE A 97 6.718 -1.161 4.979 1.00 0.00 H new ATOM 0 HB ILE A 97 8.660 0.826 6.224 1.00 0.00 H new ATOM 0 HG12 ILE A 97 6.189 1.231 4.509 1.00 0.00 H new ATOM 0 HG13 ILE A 97 6.293 1.538 6.232 1.00 0.00 H new ATOM 0 HG21 ILE A 97 9.195 1.483 3.895 1.00 0.00 H new ATOM 0 HG22 ILE A 97 9.636 -0.210 4.221 1.00 0.00 H new ATOM 0 HG23 ILE A 97 8.165 0.164 3.291 1.00 0.00 H new ATOM 0 HD11 ILE A 97 6.483 3.597 4.961 1.00 0.00 H new ATOM 0 HD12 ILE A 97 7.994 3.256 5.836 1.00 0.00 H new ATOM 0 HD13 ILE A 97 7.889 2.944 4.087 1.00 0.00 H new ATOM 494 N ASP A 98 8.683 -2.677 4.855 1.00 0.00 N ATOM 495 CA ASP A 98 9.785 -3.585 4.753 1.00 0.00 C ATOM 496 C ASP A 98 10.464 -3.341 3.435 1.00 0.00 C ATOM 497 O ASP A 98 10.065 -3.901 2.405 1.00 0.00 O ATOM 498 CB ASP A 98 9.319 -5.035 4.815 1.00 0.00 C ATOM 499 CG ASP A 98 10.474 -6.010 4.834 1.00 0.00 C ATOM 500 OD1 ASP A 98 11.226 -6.044 5.822 1.00 0.00 O ATOM 501 OD2 ASP A 98 10.651 -6.750 3.850 1.00 0.00 O ATOM 0 H ASP A 98 8.018 -2.739 4.084 1.00 0.00 H new ATOM 0 HA ASP A 98 10.465 -3.416 5.588 1.00 0.00 H new ATOM 0 HB2 ASP A 98 8.709 -5.180 5.707 1.00 0.00 H new ATOM 0 HB3 ASP A 98 8.682 -5.246 3.956 1.00 0.00 H new ATOM 506 N GLU A 99 11.437 -2.458 3.440 1.00 0.00 N ATOM 507 CA GLU A 99 12.171 -2.116 2.242 1.00 0.00 C ATOM 508 C GLU A 99 13.007 -3.269 1.739 1.00 0.00 C ATOM 509 O GLU A 99 13.361 -3.306 0.570 1.00 0.00 O ATOM 510 CB GLU A 99 12.997 -0.859 2.408 1.00 0.00 C ATOM 511 CG GLU A 99 14.003 -0.897 3.529 1.00 0.00 C ATOM 512 CD GLU A 99 14.832 0.347 3.547 1.00 0.00 C ATOM 513 OE1 GLU A 99 14.405 1.345 4.172 1.00 0.00 O ATOM 514 OE2 GLU A 99 15.911 0.364 2.919 1.00 0.00 O ATOM 0 H GLU A 99 11.742 -1.957 4.274 1.00 0.00 H new ATOM 0 HA GLU A 99 11.424 -1.902 1.478 1.00 0.00 H new ATOM 0 HB2 GLU A 99 13.524 -0.664 1.474 1.00 0.00 H new ATOM 0 HB3 GLU A 99 12.322 -0.019 2.575 1.00 0.00 H new ATOM 0 HG2 GLU A 99 13.486 -1.008 4.482 1.00 0.00 H new ATOM 0 HG3 GLU A 99 14.649 -1.767 3.413 1.00 0.00 H new ATOM 521 N GLU A 100 13.283 -4.212 2.626 1.00 0.00 N ATOM 522 CA GLU A 100 14.044 -5.399 2.304 1.00 0.00 C ATOM 523 C GLU A 100 13.388 -6.149 1.146 1.00 0.00 C ATOM 524 O GLU A 100 14.057 -6.580 0.228 1.00 0.00 O ATOM 525 CB GLU A 100 14.182 -6.284 3.545 1.00 0.00 C ATOM 526 CG GLU A 100 15.012 -7.522 3.329 1.00 0.00 C ATOM 527 CD GLU A 100 15.278 -8.277 4.588 1.00 0.00 C ATOM 528 OE1 GLU A 100 16.241 -7.936 5.301 1.00 0.00 O ATOM 529 OE2 GLU A 100 14.547 -9.232 4.891 1.00 0.00 O ATOM 0 H GLU A 100 12.980 -4.170 3.599 1.00 0.00 H new ATOM 0 HA GLU A 100 15.046 -5.111 1.985 1.00 0.00 H new ATOM 0 HB2 GLU A 100 14.627 -5.697 4.349 1.00 0.00 H new ATOM 0 HB3 GLU A 100 13.188 -6.580 3.879 1.00 0.00 H new ATOM 0 HG2 GLU A 100 14.501 -8.176 2.622 1.00 0.00 H new ATOM 0 HG3 GLU A 100 15.962 -7.240 2.874 1.00 0.00 H new ATOM 536 N ASN A 101 12.078 -6.264 1.180 1.00 0.00 N ATOM 537 CA ASN A 101 11.335 -6.871 0.063 1.00 0.00 C ATOM 538 C ASN A 101 10.697 -5.795 -0.786 1.00 0.00 C ATOM 539 O ASN A 101 10.057 -6.078 -1.801 1.00 0.00 O ATOM 540 CB ASN A 101 10.251 -7.826 0.564 1.00 0.00 C ATOM 541 CG ASN A 101 10.800 -9.075 1.206 1.00 0.00 C ATOM 542 OD1 ASN A 101 10.989 -10.101 0.551 1.00 0.00 O ATOM 543 ND2 ASN A 101 11.063 -9.001 2.472 1.00 0.00 N ATOM 0 H ASN A 101 11.496 -5.952 1.957 1.00 0.00 H new ATOM 0 HA ASN A 101 12.048 -7.439 -0.534 1.00 0.00 H new ATOM 0 HB2 ASN A 101 9.622 -7.303 1.284 1.00 0.00 H new ATOM 0 HB3 ASN A 101 9.611 -8.108 -0.272 1.00 0.00 H new ATOM 0 HD21 ASN A 101 11.441 -9.811 2.963 1.00 0.00 H new ATOM 0 HD22 ASN A 101 10.892 -8.132 2.978 1.00 0.00 H new ATOM 550 N GLY A 102 10.887 -4.556 -0.369 1.00 0.00 N ATOM 551 CA GLY A 102 10.283 -3.421 -1.034 1.00 0.00 C ATOM 552 C GLY A 102 8.779 -3.454 -0.903 1.00 0.00 C ATOM 553 O GLY A 102 8.056 -3.126 -1.843 1.00 0.00 O ATOM 0 H GLY A 102 11.462 -4.311 0.437 1.00 0.00 H new ATOM 0 HA2 GLY A 102 10.669 -2.496 -0.605 1.00 0.00 H new ATOM 0 HA3 GLY A 102 10.560 -3.423 -2.088 1.00 0.00 H new ATOM 557 N THR A 103 8.307 -3.845 0.256 1.00 0.00 N ATOM 558 CA THR A 103 6.908 -4.018 0.494 1.00 0.00 C ATOM 559 C THR A 103 6.490 -3.270 1.725 1.00 0.00 C ATOM 560 O THR A 103 7.301 -3.010 2.591 1.00 0.00 O ATOM 561 CB THR A 103 6.597 -5.513 0.686 1.00 0.00 C ATOM 562 OG1 THR A 103 7.471 -6.045 1.706 1.00 0.00 O ATOM 563 CG2 THR A 103 6.811 -6.286 -0.599 1.00 0.00 C ATOM 0 H THR A 103 8.895 -4.052 1.063 1.00 0.00 H new ATOM 0 HA THR A 103 6.359 -3.630 -0.364 1.00 0.00 H new ATOM 0 HB THR A 103 5.552 -5.615 0.980 1.00 0.00 H new ATOM 0 HG1 THR A 103 7.279 -6.997 1.837 1.00 0.00 H new ATOM 0 HG21 THR A 103 6.584 -7.339 -0.432 1.00 0.00 H new ATOM 0 HG22 THR A 103 6.155 -5.891 -1.375 1.00 0.00 H new ATOM 0 HG23 THR A 103 7.849 -6.185 -0.916 1.00 0.00 H new ATOM 571 N ALA A 104 5.256 -2.931 1.801 1.00 0.00 N ATOM 572 CA ALA A 104 4.726 -2.293 2.953 1.00 0.00 C ATOM 573 C ALA A 104 3.396 -2.896 3.291 1.00 0.00 C ATOM 574 O ALA A 104 2.663 -3.354 2.407 1.00 0.00 O ATOM 575 CB ALA A 104 4.596 -0.805 2.729 1.00 0.00 C ATOM 0 H ALA A 104 4.576 -3.090 1.058 1.00 0.00 H new ATOM 0 HA ALA A 104 5.409 -2.445 3.789 1.00 0.00 H new ATOM 0 HB1 ALA A 104 4.188 -0.337 3.625 1.00 0.00 H new ATOM 0 HB2 ALA A 104 5.577 -0.382 2.513 1.00 0.00 H new ATOM 0 HB3 ALA A 104 3.929 -0.621 1.887 1.00 0.00 H new ATOM 581 N ALA A 105 3.108 -2.940 4.544 1.00 0.00 N ATOM 582 CA ALA A 105 1.862 -3.422 5.015 1.00 0.00 C ATOM 583 C ALA A 105 0.961 -2.258 5.149 1.00 0.00 C ATOM 584 O ALA A 105 1.280 -1.293 5.845 1.00 0.00 O ATOM 585 CB ALA A 105 2.015 -4.134 6.330 1.00 0.00 C ATOM 0 H ALA A 105 3.744 -2.636 5.281 1.00 0.00 H new ATOM 0 HA ALA A 105 1.450 -4.147 4.313 1.00 0.00 H new ATOM 0 HB1 ALA A 105 1.042 -4.492 6.665 1.00 0.00 H new ATOM 0 HB2 ALA A 105 2.691 -4.980 6.209 1.00 0.00 H new ATOM 0 HB3 ALA A 105 2.423 -3.446 7.071 1.00 0.00 H new ATOM 591 N ILE A 106 -0.118 -2.317 4.476 1.00 0.00 N ATOM 592 CA ILE A 106 -1.038 -1.233 4.439 1.00 0.00 C ATOM 593 C ILE A 106 -2.412 -1.696 4.829 1.00 0.00 C ATOM 594 O ILE A 106 -2.744 -2.876 4.690 1.00 0.00 O ATOM 595 CB ILE A 106 -1.042 -0.540 3.034 1.00 0.00 C ATOM 596 CG1 ILE A 106 -1.281 -1.536 1.896 1.00 0.00 C ATOM 597 CG2 ILE A 106 0.226 0.249 2.790 1.00 0.00 C ATOM 598 CD1 ILE A 106 -2.724 -1.823 1.616 1.00 0.00 C ATOM 0 H ILE A 106 -0.400 -3.127 3.924 1.00 0.00 H new ATOM 0 HA ILE A 106 -0.716 -0.487 5.165 1.00 0.00 H new ATOM 0 HB ILE A 106 -1.879 0.159 3.043 1.00 0.00 H new ATOM 0 HG12 ILE A 106 -0.818 -1.150 0.988 1.00 0.00 H new ATOM 0 HG13 ILE A 106 -0.777 -2.472 2.137 1.00 0.00 H new ATOM 0 HG21 ILE A 106 0.182 0.713 1.805 1.00 0.00 H new ATOM 0 HG22 ILE A 106 0.325 1.023 3.551 1.00 0.00 H new ATOM 0 HG23 ILE A 106 1.085 -0.420 2.838 1.00 0.00 H new ATOM 0 HD11 ILE A 106 -2.800 -2.537 0.796 1.00 0.00 H new ATOM 0 HD12 ILE A 106 -3.191 -2.242 2.507 1.00 0.00 H new ATOM 0 HD13 ILE A 106 -3.232 -0.899 1.340 1.00 0.00 H new ATOM 610 N THR A 107 -3.176 -0.798 5.342 1.00 0.00 N ATOM 611 CA THR A 107 -4.525 -1.062 5.712 1.00 0.00 C ATOM 612 C THR A 107 -5.439 -0.142 4.925 1.00 0.00 C ATOM 613 O THR A 107 -5.291 1.076 4.977 1.00 0.00 O ATOM 614 CB THR A 107 -4.719 -0.863 7.230 1.00 0.00 C ATOM 615 OG1 THR A 107 -3.817 -1.741 7.912 1.00 0.00 O ATOM 616 CG2 THR A 107 -6.146 -1.182 7.660 1.00 0.00 C ATOM 0 H THR A 107 -2.877 0.161 5.521 1.00 0.00 H new ATOM 0 HA THR A 107 -4.772 -2.098 5.481 1.00 0.00 H new ATOM 0 HB THR A 107 -4.521 0.180 7.477 1.00 0.00 H new ATOM 0 HG1 THR A 107 -3.922 -1.630 8.880 1.00 0.00 H new ATOM 0 HG21 THR A 107 -6.245 -1.030 8.735 1.00 0.00 H new ATOM 0 HG22 THR A 107 -6.840 -0.525 7.136 1.00 0.00 H new ATOM 0 HG23 THR A 107 -6.376 -2.219 7.417 1.00 0.00 H new ATOM 624 N PHE A 108 -6.327 -0.732 4.158 1.00 0.00 N ATOM 625 CA PHE A 108 -7.268 0.000 3.358 1.00 0.00 C ATOM 626 C PHE A 108 -8.243 0.705 4.253 1.00 0.00 C ATOM 627 O PHE A 108 -8.999 0.067 5.013 1.00 0.00 O ATOM 628 CB PHE A 108 -7.990 -0.926 2.391 1.00 0.00 C ATOM 629 CG PHE A 108 -7.081 -1.541 1.370 1.00 0.00 C ATOM 630 CD1 PHE A 108 -6.757 -0.845 0.218 1.00 0.00 C ATOM 631 CD2 PHE A 108 -6.562 -2.812 1.550 1.00 0.00 C ATOM 632 CE1 PHE A 108 -5.937 -1.403 -0.737 1.00 0.00 C ATOM 633 CE2 PHE A 108 -5.736 -3.370 0.598 1.00 0.00 C ATOM 634 CZ PHE A 108 -5.422 -2.665 -0.547 1.00 0.00 C ATOM 0 H PHE A 108 -6.413 -1.745 4.075 1.00 0.00 H new ATOM 0 HA PHE A 108 -6.731 0.741 2.766 1.00 0.00 H new ATOM 0 HB2 PHE A 108 -8.480 -1.719 2.956 1.00 0.00 H new ATOM 0 HB3 PHE A 108 -8.774 -0.367 1.880 1.00 0.00 H new ATOM 0 HD1 PHE A 108 -7.153 0.148 0.066 1.00 0.00 H new ATOM 0 HD2 PHE A 108 -6.806 -3.370 2.442 1.00 0.00 H new ATOM 0 HE1 PHE A 108 -5.698 -0.851 -1.634 1.00 0.00 H new ATOM 0 HE2 PHE A 108 -5.333 -4.361 0.748 1.00 0.00 H new ATOM 0 HZ PHE A 108 -4.774 -3.103 -1.292 1.00 0.00 H new ATOM 644 N ALA A 109 -8.231 1.997 4.153 1.00 0.00 N ATOM 645 CA ALA A 109 -9.002 2.849 4.998 1.00 0.00 C ATOM 646 C ALA A 109 -10.470 2.744 4.657 1.00 0.00 C ATOM 647 O ALA A 109 -10.855 2.795 3.486 1.00 0.00 O ATOM 648 CB ALA A 109 -8.500 4.273 4.880 1.00 0.00 C ATOM 0 H ALA A 109 -7.671 2.499 3.464 1.00 0.00 H new ATOM 0 HA ALA A 109 -8.887 2.533 6.035 1.00 0.00 H new ATOM 0 HB1 ALA A 109 -9.091 4.922 5.527 1.00 0.00 H new ATOM 0 HB2 ALA A 109 -7.453 4.316 5.181 1.00 0.00 H new ATOM 0 HB3 ALA A 109 -8.594 4.607 3.847 1.00 0.00 H new ATOM 654 N GLY A 110 -11.274 2.549 5.664 1.00 0.00 N ATOM 655 CA GLY A 110 -12.689 2.397 5.467 1.00 0.00 C ATOM 656 C GLY A 110 -13.082 0.943 5.502 1.00 0.00 C ATOM 657 O GLY A 110 -14.098 0.569 6.081 1.00 0.00 O ATOM 0 H GLY A 110 -10.971 2.491 6.636 1.00 0.00 H new ATOM 0 HA2 GLY A 110 -13.229 2.943 6.241 1.00 0.00 H new ATOM 0 HA3 GLY A 110 -12.976 2.833 4.510 1.00 0.00 H new ATOM 661 N TYR A 111 -12.281 0.113 4.875 1.00 0.00 N ATOM 662 CA TYR A 111 -12.544 -1.308 4.863 1.00 0.00 C ATOM 663 C TYR A 111 -11.934 -1.979 6.066 1.00 0.00 C ATOM 664 O TYR A 111 -12.565 -2.818 6.702 1.00 0.00 O ATOM 665 CB TYR A 111 -12.031 -1.946 3.584 1.00 0.00 C ATOM 666 CG TYR A 111 -12.549 -1.257 2.368 1.00 0.00 C ATOM 667 CD1 TYR A 111 -13.809 -1.533 1.881 1.00 0.00 C ATOM 668 CD2 TYR A 111 -11.780 -0.315 1.717 1.00 0.00 C ATOM 669 CE1 TYR A 111 -14.293 -0.891 0.771 1.00 0.00 C ATOM 670 CE2 TYR A 111 -12.248 0.340 0.609 1.00 0.00 C ATOM 671 CZ TYR A 111 -13.513 0.047 0.131 1.00 0.00 C ATOM 672 OH TYR A 111 -14.003 0.696 -0.988 1.00 0.00 O ATOM 0 H TYR A 111 -11.443 0.396 4.367 1.00 0.00 H new ATOM 0 HA TYR A 111 -13.624 -1.446 4.904 1.00 0.00 H new ATOM 0 HB2 TYR A 111 -10.941 -1.921 3.578 1.00 0.00 H new ATOM 0 HB3 TYR A 111 -12.326 -2.995 3.559 1.00 0.00 H new ATOM 0 HD1 TYR A 111 -14.424 -2.266 2.382 1.00 0.00 H new ATOM 0 HD2 TYR A 111 -10.791 -0.090 2.088 1.00 0.00 H new ATOM 0 HE1 TYR A 111 -15.281 -1.119 0.400 1.00 0.00 H new ATOM 0 HE2 TYR A 111 -11.635 1.078 0.113 1.00 0.00 H new ATOM 0 HH TYR A 111 -13.354 0.623 -1.719 1.00 0.00 H new ATOM 682 N GLY A 112 -10.720 -1.609 6.392 1.00 0.00 N ATOM 683 CA GLY A 112 -10.053 -2.206 7.522 1.00 0.00 C ATOM 684 C GLY A 112 -9.224 -3.392 7.113 1.00 0.00 C ATOM 685 O GLY A 112 -8.611 -4.048 7.948 1.00 0.00 O ATOM 0 H GLY A 112 -10.177 -0.903 5.895 1.00 0.00 H new ATOM 0 HA2 GLY A 112 -9.415 -1.464 8.002 1.00 0.00 H new ATOM 0 HA3 GLY A 112 -10.793 -2.516 8.260 1.00 0.00 H new ATOM 689 N ASN A 113 -9.207 -3.679 5.824 1.00 0.00 N ATOM 690 CA ASN A 113 -8.420 -4.785 5.304 1.00 0.00 C ATOM 691 C ASN A 113 -6.982 -4.413 5.261 1.00 0.00 C ATOM 692 O ASN A 113 -6.649 -3.260 5.025 1.00 0.00 O ATOM 693 CB ASN A 113 -8.841 -5.193 3.909 1.00 0.00 C ATOM 694 CG ASN A 113 -10.111 -5.991 3.836 1.00 0.00 C ATOM 695 OD1 ASN A 113 -11.042 -5.839 4.646 1.00 0.00 O ATOM 696 ND2 ASN A 113 -10.162 -6.846 2.873 1.00 0.00 N ATOM 0 H ASN A 113 -9.729 -3.162 5.117 1.00 0.00 H new ATOM 0 HA ASN A 113 -8.588 -5.626 5.977 1.00 0.00 H new ATOM 0 HB2 ASN A 113 -8.960 -4.294 3.304 1.00 0.00 H new ATOM 0 HB3 ASN A 113 -8.037 -5.776 3.459 1.00 0.00 H new ATOM 0 HD21 ASN A 113 -10.989 -7.430 2.753 1.00 0.00 H new ATOM 0 HD22 ASN A 113 -9.375 -6.938 2.231 1.00 0.00 H new ATOM 703 N ALA A 114 -6.138 -5.363 5.447 1.00 0.00 N ATOM 704 CA ALA A 114 -4.724 -5.107 5.465 1.00 0.00 C ATOM 705 C ALA A 114 -4.010 -6.142 4.658 1.00 0.00 C ATOM 706 O ALA A 114 -4.407 -7.311 4.659 1.00 0.00 O ATOM 707 CB ALA A 114 -4.205 -5.086 6.891 1.00 0.00 C ATOM 0 H ALA A 114 -6.396 -6.339 5.591 1.00 0.00 H new ATOM 0 HA ALA A 114 -4.537 -4.128 5.023 1.00 0.00 H new ATOM 0 HB1 ALA A 114 -3.133 -4.891 6.885 1.00 0.00 H new ATOM 0 HB2 ALA A 114 -4.713 -4.302 7.452 1.00 0.00 H new ATOM 0 HB3 ALA A 114 -4.396 -6.050 7.362 1.00 0.00 H new ATOM 713 N GLU A 115 -3.011 -5.732 3.931 1.00 0.00 N ATOM 714 CA GLU A 115 -2.233 -6.641 3.139 1.00 0.00 C ATOM 715 C GLU A 115 -0.827 -6.102 2.976 1.00 0.00 C ATOM 716 O GLU A 115 -0.589 -4.893 3.154 1.00 0.00 O ATOM 717 CB GLU A 115 -2.895 -6.897 1.767 1.00 0.00 C ATOM 718 CG GLU A 115 -3.014 -5.700 0.857 1.00 0.00 C ATOM 719 CD GLU A 115 -3.611 -6.104 -0.481 1.00 0.00 C ATOM 720 OE1 GLU A 115 -4.849 -6.178 -0.607 1.00 0.00 O ATOM 721 OE2 GLU A 115 -2.846 -6.389 -1.423 1.00 0.00 O ATOM 0 H GLU A 115 -2.713 -4.759 3.870 1.00 0.00 H new ATOM 0 HA GLU A 115 -2.184 -7.600 3.656 1.00 0.00 H new ATOM 0 HB2 GLU A 115 -2.324 -7.667 1.249 1.00 0.00 H new ATOM 0 HB3 GLU A 115 -3.893 -7.300 1.937 1.00 0.00 H new ATOM 0 HG2 GLU A 115 -3.639 -4.940 1.326 1.00 0.00 H new ATOM 0 HG3 GLU A 115 -2.031 -5.254 0.703 1.00 0.00 H new ATOM 728 N VAL A 116 0.092 -6.980 2.680 1.00 0.00 N ATOM 729 CA VAL A 116 1.450 -6.601 2.412 1.00 0.00 C ATOM 730 C VAL A 116 1.574 -6.432 0.921 1.00 0.00 C ATOM 731 O VAL A 116 1.384 -7.381 0.161 1.00 0.00 O ATOM 732 CB VAL A 116 2.467 -7.661 2.916 1.00 0.00 C ATOM 733 CG1 VAL A 116 3.897 -7.221 2.625 1.00 0.00 C ATOM 734 CG2 VAL A 116 2.288 -7.907 4.404 1.00 0.00 C ATOM 0 H VAL A 116 -0.082 -7.983 2.618 1.00 0.00 H new ATOM 0 HA VAL A 116 1.681 -5.677 2.942 1.00 0.00 H new ATOM 0 HB VAL A 116 2.277 -8.592 2.382 1.00 0.00 H new ATOM 0 HG11 VAL A 116 4.592 -7.979 2.987 1.00 0.00 H new ATOM 0 HG12 VAL A 116 4.027 -7.093 1.550 1.00 0.00 H new ATOM 0 HG13 VAL A 116 4.097 -6.276 3.129 1.00 0.00 H new ATOM 0 HG21 VAL A 116 3.009 -8.653 4.739 1.00 0.00 H new ATOM 0 HG22 VAL A 116 2.449 -6.977 4.949 1.00 0.00 H new ATOM 0 HG23 VAL A 116 1.277 -8.269 4.594 1.00 0.00 H new ATOM 744 N THR A 117 1.836 -5.249 0.505 1.00 0.00 N ATOM 745 CA THR A 117 1.886 -4.945 -0.881 1.00 0.00 C ATOM 746 C THR A 117 3.186 -4.212 -1.187 1.00 0.00 C ATOM 747 O THR A 117 3.691 -3.455 -0.350 1.00 0.00 O ATOM 748 CB THR A 117 0.634 -4.122 -1.322 1.00 0.00 C ATOM 749 OG1 THR A 117 0.555 -4.045 -2.748 1.00 0.00 O ATOM 750 CG2 THR A 117 0.656 -2.720 -0.748 1.00 0.00 C ATOM 0 H THR A 117 2.024 -4.456 1.119 1.00 0.00 H new ATOM 0 HA THR A 117 1.867 -5.871 -1.456 1.00 0.00 H new ATOM 0 HB THR A 117 -0.242 -4.643 -0.935 1.00 0.00 H new ATOM 0 HG1 THR A 117 -0.237 -3.527 -3.004 1.00 0.00 H new ATOM 0 HG21 THR A 117 -0.231 -2.178 -1.077 1.00 0.00 H new ATOM 0 HG22 THR A 117 0.666 -2.773 0.341 1.00 0.00 H new ATOM 0 HG23 THR A 117 1.549 -2.199 -1.094 1.00 0.00 H new ATOM 758 N PRO A 118 3.809 -4.504 -2.324 1.00 0.00 N ATOM 759 CA PRO A 118 5.025 -3.849 -2.720 1.00 0.00 C ATOM 760 C PRO A 118 4.799 -2.354 -2.890 1.00 0.00 C ATOM 761 O PRO A 118 3.721 -1.920 -3.303 1.00 0.00 O ATOM 762 CB PRO A 118 5.375 -4.501 -4.056 1.00 0.00 C ATOM 763 CG PRO A 118 4.094 -5.021 -4.555 1.00 0.00 C ATOM 764 CD PRO A 118 3.335 -5.440 -3.343 1.00 0.00 C ATOM 0 HA PRO A 118 5.820 -3.953 -1.982 1.00 0.00 H new ATOM 0 HB2 PRO A 118 5.808 -3.780 -4.749 1.00 0.00 H new ATOM 0 HB3 PRO A 118 6.106 -5.300 -3.929 1.00 0.00 H new ATOM 0 HG2 PRO A 118 3.552 -4.258 -5.113 1.00 0.00 H new ATOM 0 HG3 PRO A 118 4.248 -5.862 -5.231 1.00 0.00 H new ATOM 0 HD2 PRO A 118 2.258 -5.363 -3.493 1.00 0.00 H new ATOM 0 HD3 PRO A 118 3.546 -6.474 -3.071 1.00 0.00 H new ATOM 772 N LEU A 119 5.799 -1.582 -2.549 1.00 0.00 N ATOM 773 CA LEU A 119 5.781 -0.116 -2.668 1.00 0.00 C ATOM 774 C LEU A 119 5.423 0.325 -4.084 1.00 0.00 C ATOM 775 O LEU A 119 4.910 1.414 -4.287 1.00 0.00 O ATOM 776 CB LEU A 119 7.131 0.468 -2.270 1.00 0.00 C ATOM 777 CG LEU A 119 7.671 0.029 -0.911 1.00 0.00 C ATOM 778 CD1 LEU A 119 9.008 0.660 -0.647 1.00 0.00 C ATOM 779 CD2 LEU A 119 6.701 0.369 0.191 1.00 0.00 C ATOM 0 H LEU A 119 6.674 -1.946 -2.171 1.00 0.00 H new ATOM 0 HA LEU A 119 5.014 0.259 -1.990 1.00 0.00 H new ATOM 0 HB2 LEU A 119 7.861 0.200 -3.034 1.00 0.00 H new ATOM 0 HB3 LEU A 119 7.051 1.555 -2.274 1.00 0.00 H new ATOM 0 HG LEU A 119 7.795 -1.054 -0.931 1.00 0.00 H new ATOM 0 HD11 LEU A 119 9.378 0.336 0.326 1.00 0.00 H new ATOM 0 HD12 LEU A 119 9.712 0.358 -1.422 1.00 0.00 H new ATOM 0 HD13 LEU A 119 8.906 1.745 -0.653 1.00 0.00 H new ATOM 0 HD21 LEU A 119 7.110 0.046 1.148 1.00 0.00 H new ATOM 0 HD22 LEU A 119 6.537 1.446 0.212 1.00 0.00 H new ATOM 0 HD23 LEU A 119 5.753 -0.139 0.011 1.00 0.00 H new ATOM 791 N LEU A 120 5.711 -0.538 -5.061 1.00 0.00 N ATOM 792 CA LEU A 120 5.375 -0.283 -6.453 1.00 0.00 C ATOM 793 C LEU A 120 3.852 -0.218 -6.645 1.00 0.00 C ATOM 794 O LEU A 120 3.355 0.439 -7.556 1.00 0.00 O ATOM 795 CB LEU A 120 6.027 -1.353 -7.373 1.00 0.00 C ATOM 796 CG LEU A 120 5.440 -2.781 -7.367 1.00 0.00 C ATOM 797 CD1 LEU A 120 4.308 -2.907 -8.358 1.00 0.00 C ATOM 798 CD2 LEU A 120 6.511 -3.810 -7.646 1.00 0.00 C ATOM 0 H LEU A 120 6.182 -1.429 -4.904 1.00 0.00 H new ATOM 0 HA LEU A 120 5.778 0.689 -6.737 1.00 0.00 H new ATOM 0 HB2 LEU A 120 5.985 -0.981 -8.397 1.00 0.00 H new ATOM 0 HB3 LEU A 120 7.081 -1.426 -7.103 1.00 0.00 H new ATOM 0 HG LEU A 120 5.040 -2.970 -6.371 1.00 0.00 H new ATOM 0 HD11 LEU A 120 3.914 -3.923 -8.333 1.00 0.00 H new ATOM 0 HD12 LEU A 120 3.517 -2.204 -8.098 1.00 0.00 H new ATOM 0 HD13 LEU A 120 4.675 -2.685 -9.360 1.00 0.00 H new ATOM 0 HD21 LEU A 120 6.070 -4.807 -7.636 1.00 0.00 H new ATOM 0 HD22 LEU A 120 6.953 -3.619 -8.624 1.00 0.00 H new ATOM 0 HD23 LEU A 120 7.284 -3.748 -6.880 1.00 0.00 H new ATOM 810 N ASN A 121 3.122 -0.882 -5.758 1.00 0.00 N ATOM 811 CA ASN A 121 1.665 -0.921 -5.818 1.00 0.00 C ATOM 812 C ASN A 121 1.074 0.223 -5.076 1.00 0.00 C ATOM 813 O ASN A 121 -0.124 0.492 -5.179 1.00 0.00 O ATOM 814 CB ASN A 121 1.115 -2.230 -5.271 1.00 0.00 C ATOM 815 CG ASN A 121 1.178 -3.356 -6.255 1.00 0.00 C ATOM 816 OD1 ASN A 121 1.112 -3.158 -7.464 1.00 0.00 O ATOM 817 ND2 ASN A 121 1.244 -4.537 -5.762 1.00 0.00 N ATOM 0 H ASN A 121 3.520 -1.407 -4.979 1.00 0.00 H new ATOM 0 HA ASN A 121 1.385 -0.847 -6.869 1.00 0.00 H new ATOM 0 HB2 ASN A 121 1.675 -2.506 -4.377 1.00 0.00 H new ATOM 0 HB3 ASN A 121 0.079 -2.081 -4.965 1.00 0.00 H new ATOM 0 HD21 ASN A 121 1.243 -5.348 -6.380 1.00 0.00 H new ATOM 0 HD22 ASN A 121 1.298 -4.666 -4.752 1.00 0.00 H new ATOM 824 N LEU A 122 1.894 0.879 -4.311 1.00 0.00 N ATOM 825 CA LEU A 122 1.463 2.040 -3.602 1.00 0.00 C ATOM 826 C LEU A 122 1.616 3.245 -4.489 1.00 0.00 C ATOM 827 O LEU A 122 2.697 3.511 -5.038 1.00 0.00 O ATOM 828 CB LEU A 122 2.278 2.221 -2.326 1.00 0.00 C ATOM 829 CG LEU A 122 2.214 1.070 -1.338 1.00 0.00 C ATOM 830 CD1 LEU A 122 3.029 1.370 -0.103 1.00 0.00 C ATOM 831 CD2 LEU A 122 0.786 0.779 -0.963 1.00 0.00 C ATOM 0 H LEU A 122 2.871 0.626 -4.163 1.00 0.00 H new ATOM 0 HA LEU A 122 0.416 1.921 -3.323 1.00 0.00 H new ATOM 0 HB2 LEU A 122 3.320 2.382 -2.602 1.00 0.00 H new ATOM 0 HB3 LEU A 122 1.937 3.127 -1.824 1.00 0.00 H new ATOM 0 HG LEU A 122 2.638 0.188 -1.819 1.00 0.00 H new ATOM 0 HD11 LEU A 122 2.966 0.529 0.588 1.00 0.00 H new ATOM 0 HD12 LEU A 122 4.070 1.531 -0.384 1.00 0.00 H new ATOM 0 HD13 LEU A 122 2.641 2.267 0.380 1.00 0.00 H new ATOM 0 HD21 LEU A 122 0.757 -0.049 -0.254 1.00 0.00 H new ATOM 0 HD22 LEU A 122 0.342 1.664 -0.506 1.00 0.00 H new ATOM 0 HD23 LEU A 122 0.223 0.511 -1.857 1.00 0.00 H new ATOM 843 N LYS A 123 0.547 3.949 -4.632 1.00 0.00 N ATOM 844 CA LYS A 123 0.483 5.136 -5.427 1.00 0.00 C ATOM 845 C LYS A 123 0.207 6.285 -4.477 1.00 0.00 C ATOM 846 O LYS A 123 -0.335 6.056 -3.384 1.00 0.00 O ATOM 847 CB LYS A 123 -0.674 5.027 -6.449 1.00 0.00 C ATOM 848 CG LYS A 123 -0.766 3.696 -7.198 1.00 0.00 C ATOM 849 CD LYS A 123 0.512 3.330 -7.944 1.00 0.00 C ATOM 850 CE LYS A 123 0.347 1.985 -8.635 1.00 0.00 C ATOM 851 NZ LYS A 123 1.579 1.529 -9.310 1.00 0.00 N ATOM 0 H LYS A 123 -0.339 3.710 -4.186 1.00 0.00 H new ATOM 0 HA LYS A 123 1.413 5.286 -5.976 1.00 0.00 H new ATOM 0 HB2 LYS A 123 -1.615 5.196 -5.926 1.00 0.00 H new ATOM 0 HB3 LYS A 123 -0.567 5.829 -7.180 1.00 0.00 H new ATOM 0 HG2 LYS A 123 -1.003 2.904 -6.488 1.00 0.00 H new ATOM 0 HG3 LYS A 123 -1.591 3.744 -7.908 1.00 0.00 H new ATOM 0 HD2 LYS A 123 0.746 4.099 -8.680 1.00 0.00 H new ATOM 0 HD3 LYS A 123 1.350 3.290 -7.248 1.00 0.00 H new ATOM 0 HE2 LYS A 123 0.045 1.239 -7.900 1.00 0.00 H new ATOM 0 HE3 LYS A 123 -0.457 2.055 -9.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 123 1.402 0.617 -9.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 123 1.866 2.232 -10.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 123 2.338 1.417 -8.608 1.00 0.00 H new ATOM 865 N PRO A 124 0.566 7.512 -4.828 1.00 0.00 N ATOM 866 CA PRO A 124 0.262 8.660 -3.993 1.00 0.00 C ATOM 867 C PRO A 124 -1.237 8.956 -4.017 1.00 0.00 C ATOM 868 O PRO A 124 -1.956 8.528 -4.940 1.00 0.00 O ATOM 869 CB PRO A 124 1.058 9.801 -4.635 1.00 0.00 C ATOM 870 CG PRO A 124 1.271 9.384 -6.051 1.00 0.00 C ATOM 871 CD PRO A 124 1.290 7.883 -6.062 1.00 0.00 C ATOM 0 HA PRO A 124 0.523 8.507 -2.946 1.00 0.00 H new ATOM 0 HB2 PRO A 124 0.511 10.742 -4.580 1.00 0.00 H new ATOM 0 HB3 PRO A 124 2.008 9.955 -4.123 1.00 0.00 H new ATOM 0 HG2 PRO A 124 0.475 9.765 -6.690 1.00 0.00 H new ATOM 0 HG3 PRO A 124 2.209 9.785 -6.436 1.00 0.00 H new ATOM 0 HD2 PRO A 124 0.799 7.483 -6.949 1.00 0.00 H new ATOM 0 HD3 PRO A 124 2.309 7.496 -6.060 1.00 0.00 H new ATOM 879 N VAL A 125 -1.727 9.629 -3.003 1.00 0.00 N ATOM 880 CA VAL A 125 -3.122 10.002 -2.972 1.00 0.00 C ATOM 881 C VAL A 125 -3.309 11.238 -3.841 1.00 0.00 C ATOM 882 O VAL A 125 -3.273 12.377 -3.370 1.00 0.00 O ATOM 883 CB VAL A 125 -3.671 10.236 -1.528 1.00 0.00 C ATOM 884 CG1 VAL A 125 -5.150 10.609 -1.548 1.00 0.00 C ATOM 885 CG2 VAL A 125 -3.469 9.001 -0.665 1.00 0.00 C ATOM 0 H VAL A 125 -1.185 9.928 -2.193 1.00 0.00 H new ATOM 0 HA VAL A 125 -3.704 9.169 -3.365 1.00 0.00 H new ATOM 0 HB VAL A 125 -3.109 11.067 -1.100 1.00 0.00 H new ATOM 0 HG11 VAL A 125 -5.500 10.765 -0.527 1.00 0.00 H new ATOM 0 HG12 VAL A 125 -5.286 11.525 -2.122 1.00 0.00 H new ATOM 0 HG13 VAL A 125 -5.722 9.804 -2.009 1.00 0.00 H new ATOM 0 HG21 VAL A 125 -3.859 9.188 0.335 1.00 0.00 H new ATOM 0 HG22 VAL A 125 -3.997 8.157 -1.108 1.00 0.00 H new ATOM 0 HG23 VAL A 125 -2.405 8.771 -0.602 1.00 0.00 H new ATOM 895 N GLU A 126 -3.365 10.989 -5.119 1.00 0.00 N ATOM 896 CA GLU A 126 -3.531 11.995 -6.108 1.00 0.00 C ATOM 897 C GLU A 126 -4.992 12.064 -6.533 1.00 0.00 C ATOM 898 O GLU A 126 -5.485 11.242 -7.307 1.00 0.00 O ATOM 899 CB GLU A 126 -2.580 11.736 -7.288 1.00 0.00 C ATOM 900 CG GLU A 126 -2.647 10.320 -7.857 1.00 0.00 C ATOM 901 CD GLU A 126 -1.739 10.121 -9.030 1.00 0.00 C ATOM 902 OE1 GLU A 126 -2.176 10.357 -10.181 1.00 0.00 O ATOM 903 OE2 GLU A 126 -0.584 9.732 -8.840 1.00 0.00 O ATOM 0 H GLU A 126 -3.293 10.047 -5.505 1.00 0.00 H new ATOM 0 HA GLU A 126 -3.269 12.970 -5.697 1.00 0.00 H new ATOM 0 HB2 GLU A 126 -2.808 12.445 -8.084 1.00 0.00 H new ATOM 0 HB3 GLU A 126 -1.558 11.936 -6.965 1.00 0.00 H new ATOM 0 HG2 GLU A 126 -2.385 9.607 -7.076 1.00 0.00 H new ATOM 0 HG3 GLU A 126 -3.672 10.102 -8.156 1.00 0.00 H new ATOM 910 N GLU A 127 -5.689 13.019 -5.997 1.00 0.00 N ATOM 911 CA GLU A 127 -7.108 13.161 -6.235 1.00 0.00 C ATOM 912 C GLU A 127 -7.359 14.088 -7.422 1.00 0.00 C ATOM 913 O GLU A 127 -7.970 15.149 -7.291 1.00 0.00 O ATOM 914 CB GLU A 127 -7.811 13.667 -4.970 1.00 0.00 C ATOM 915 CG GLU A 127 -7.572 12.781 -3.753 1.00 0.00 C ATOM 916 CD GLU A 127 -8.327 13.237 -2.536 1.00 0.00 C ATOM 917 OE1 GLU A 127 -9.495 12.839 -2.362 1.00 0.00 O ATOM 918 OE2 GLU A 127 -7.778 14.002 -1.724 1.00 0.00 O ATOM 0 H GLU A 127 -5.296 13.729 -5.379 1.00 0.00 H new ATOM 0 HA GLU A 127 -7.525 12.185 -6.482 1.00 0.00 H new ATOM 0 HB2 GLU A 127 -7.465 14.677 -4.749 1.00 0.00 H new ATOM 0 HB3 GLU A 127 -8.883 13.732 -5.159 1.00 0.00 H new ATOM 0 HG2 GLU A 127 -7.864 11.758 -3.992 1.00 0.00 H new ATOM 0 HG3 GLU A 127 -6.506 12.764 -3.527 1.00 0.00 H new ATOM 925 N GLY A 128 -6.838 13.698 -8.556 1.00 0.00 N ATOM 926 CA GLY A 128 -6.988 14.473 -9.756 1.00 0.00 C ATOM 927 C GLY A 128 -8.146 13.986 -10.579 1.00 0.00 C ATOM 928 O GLY A 128 -9.271 14.480 -10.400 1.00 0.00 O ATOM 929 OXT GLY A 128 -7.957 13.073 -11.407 1.00 0.00 O ATOM 0 H GLY A 128 -6.301 12.839 -8.672 1.00 0.00 H new ATOM 0 HA2 GLY A 128 -7.138 15.521 -9.498 1.00 0.00 H new ATOM 0 HA3 GLY A 128 -6.072 14.417 -10.344 1.00 0.00 H new TER 933 GLY A 128 HETATM 934 C1 DA2 A1129 -9.597 -2.199 -0.930 1.00 0.00 C HETATM 935 C2 DA2 A1129 -9.841 -3.955 0.847 1.00 0.00 C HETATM 936 N DA2 A1129 -13.872 -6.540 4.350 1.00 0.00 N HETATM 937 CA DA2 A1129 -14.313 -6.748 2.978 1.00 0.00 C HETATM 938 CB DA2 A1129 -13.894 -5.562 2.102 1.00 0.00 C HETATM 939 CG DA2 A1129 -14.235 -5.694 0.623 1.00 0.00 C HETATM 940 CD DA2 A1129 -13.824 -4.450 -0.124 1.00 0.00 C HETATM 941 NE DA2 A1129 -12.411 -4.163 0.099 1.00 0.00 N HETATM 942 CZ DA2 A1129 -11.683 -3.298 -0.547 1.00 0.00 C HETATM 943 NH2 DA2 A1129 -12.181 -2.572 -1.507 1.00 0.00 N HETATM 944 NH1 DA2 A1129 -10.427 -3.156 -0.226 1.00 0.00 N HETATM 945 C DA2 A1129 -13.694 -8.022 2.479 1.00 0.00 C HETATM 946 O DA2 A1129 -14.431 -8.943 2.115 1.00 0.00 O HETATM 947 OXT DA2 A1129 -12.469 -8.122 2.486 1.00 0.00 O HETATM 0 HNH2 DA2 A1129 -12.012 -3.030 -2.403 1.00 0.00 H new HETATM 0 HCG2 DA2 A1129 -13.728 -6.563 0.202 1.00 0.00 H new HETATM 0 HCG1 DA2 A1129 -15.306 -5.861 0.503 1.00 0.00 H new HETATM 0 HCD2 DA2 A1129 -14.011 -4.580 -1.190 1.00 0.00 H new HETATM 0 HCD1 DA2 A1129 -14.429 -3.605 0.205 1.00 0.00 H new HETATM 0 HCB2 DA2 A1129 -14.369 -4.660 2.489 1.00 0.00 H new HETATM 0 HCB1 DA2 A1129 -12.817 -5.422 2.199 1.00 0.00 H new HETATM 0 HC23 DA2 A1129 -9.019 -4.550 0.450 1.00 0.00 H new HETATM 0 HC22 DA2 A1129 -9.466 -3.295 1.629 1.00 0.00 H new HETATM 0 HC21 DA2 A1129 -10.600 -4.617 1.264 1.00 0.00 H new HETATM 0 HC13 DA2 A1129 -9.211 -1.463 -0.224 1.00 0.00 H new HETATM 0 HC12 DA2 A1129 -8.764 -2.719 -1.404 1.00 0.00 H new HETATM 0 HC11 DA2 A1129 -10.190 -1.694 -1.692 1.00 0.00 H new HETATM 0 HNE DA2 A1129 -11.946 -4.694 0.836 1.00 0.00 H new HETATM 0 HN2 DA2 A1129 -14.073 -7.242 5.062 1.00 0.00 H new HETATM 0 HN1 DA2 A1129 -13.362 -5.692 4.599 1.00 0.00 H new HETATM 0 HCA DA2 A1129 -15.400 -6.823 2.936 1.00 0.00 H new