USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 299 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASP N :NH3+ 147:sc= 1.14 (180deg=0.454) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot -72:sc= 1.29 USER MOD Single : A 13 ASN : amide:sc= -2.57! C(o=-2.6!,f=-7.9!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 141:sc= 0.204 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN :FLIP amide:sc= -1.63 F(o=-3.8!,f=-1.6) USER MOD Single : A 23 LYS NZ :NH3+ -164:sc= -0.015 (180deg=-0.239) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 169:sc= -0.0308 (180deg=-0.0827) USER MOD Single : A 31 HIS : no HD1:sc= -2.55! C(o=-2.5!,f=-3.8!) USER MOD Single : A 34 SER OG : rot 106:sc= -0.646 USER MOD Single : A 37 ASN : amide:sc= -0.0278 K(o=-0.028,f=-2!) USER MOD Single : A 39 ASN : amide:sc= -0.344 X(o=-0.34,f=0) USER MOD Single : A 44 THR OG1 : rot 37:sc= 0.0759 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 0.684 1.870 -0.919 1.00 0.00 N ATOM 2 CA ASP A 1 1.844 1.690 -1.839 1.00 0.00 C ATOM 3 C ASP A 1 2.525 0.348 -1.558 1.00 0.00 C ATOM 4 O ASP A 1 2.856 0.035 -0.426 1.00 0.00 O ATOM 5 CB ASP A 1 2.966 2.750 -1.669 1.00 0.00 C ATOM 6 CG ASP A 1 2.475 4.189 -1.662 1.00 0.00 C ATOM 7 OD1 ASP A 1 1.326 4.382 -1.293 1.00 0.00 O ATOM 8 OD2 ASP A 1 3.305 5.003 -2.022 1.00 0.00 O ATOM 0 H1 ASP A 1 0.575 2.879 -0.691 1.00 0.00 H new ATOM 0 H2 ASP A 1 -0.182 1.523 -1.380 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.849 1.333 -0.043 1.00 0.00 H new ATOM 0 HA ASP A 1 1.416 1.771 -2.838 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.495 2.555 -0.736 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.688 2.629 -2.476 1.00 0.00 H new ATOM 15 N LYS A 2 2.748 -0.408 -2.595 1.00 0.00 N ATOM 16 CA LYS A 2 3.404 -1.749 -2.407 1.00 0.00 C ATOM 17 C LYS A 2 4.923 -1.605 -2.623 1.00 0.00 C ATOM 18 O LYS A 2 5.370 -0.607 -3.130 1.00 0.00 O ATOM 19 CB LYS A 2 2.781 -2.738 -3.438 1.00 0.00 C ATOM 20 CG LYS A 2 2.195 -4.019 -2.767 1.00 0.00 C ATOM 21 CD LYS A 2 3.314 -4.984 -2.294 1.00 0.00 C ATOM 22 CE LYS A 2 2.676 -6.307 -1.802 1.00 0.00 C ATOM 23 NZ LYS A 2 3.743 -7.329 -1.552 1.00 0.00 N ATOM 0 H LYS A 2 2.511 -0.167 -3.557 1.00 0.00 H new ATOM 0 HA LYS A 2 3.241 -2.130 -1.399 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.992 -2.230 -3.992 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.542 -3.028 -4.162 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.577 -3.733 -1.916 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.545 -4.535 -3.474 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.007 -5.183 -3.111 1.00 0.00 H new ATOM 0 HD3 LYS A 2 3.891 -4.525 -1.491 1.00 0.00 H new ATOM 0 HE2 LYS A 2 2.110 -6.129 -0.888 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.972 -6.679 -2.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 3.306 -8.213 -1.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.265 -7.508 -2.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.399 -6.976 -0.827 1.00 0.00 H new ATOM 37 N LEU A 3 5.699 -2.578 -2.242 1.00 0.00 N ATOM 38 CA LEU A 3 7.194 -2.521 -2.419 1.00 0.00 C ATOM 39 C LEU A 3 7.639 -3.593 -3.411 1.00 0.00 C ATOM 40 O LEU A 3 7.380 -4.761 -3.186 1.00 0.00 O ATOM 41 CB LEU A 3 7.827 -2.750 -1.028 1.00 0.00 C ATOM 42 CG LEU A 3 9.386 -2.793 -1.022 1.00 0.00 C ATOM 43 CD1 LEU A 3 9.841 -2.490 0.385 1.00 0.00 C ATOM 44 CD2 LEU A 3 9.900 -4.176 -1.355 1.00 0.00 C ATOM 0 H LEU A 3 5.361 -3.435 -1.804 1.00 0.00 H new ATOM 0 HA LEU A 3 7.510 -1.557 -2.818 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.496 -1.956 -0.358 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.449 -3.688 -0.622 1.00 0.00 H new ATOM 0 HG LEU A 3 9.758 -2.080 -1.758 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.930 -2.511 0.428 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.486 -1.502 0.677 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.436 -3.238 1.067 1.00 0.00 H new ATOM 0 HD21 LEU A 3 10.990 -4.172 -1.342 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.531 -4.889 -0.617 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.550 -4.466 -2.346 1.00 0.00 H new ATOM 56 N ILE A 4 8.289 -3.189 -4.469 1.00 0.00 N ATOM 57 CA ILE A 4 8.756 -4.191 -5.481 1.00 0.00 C ATOM 58 C ILE A 4 10.292 -4.153 -5.636 1.00 0.00 C ATOM 59 O ILE A 4 10.870 -5.000 -6.289 1.00 0.00 O ATOM 60 CB ILE A 4 8.033 -3.867 -6.812 1.00 0.00 C ATOM 61 CG1 ILE A 4 8.529 -2.525 -7.403 1.00 0.00 C ATOM 62 CG2 ILE A 4 6.535 -3.786 -6.622 1.00 0.00 C ATOM 63 CD1 ILE A 4 9.177 -2.856 -8.723 1.00 0.00 C ATOM 0 H ILE A 4 8.517 -2.217 -4.679 1.00 0.00 H new ATOM 0 HA ILE A 4 8.513 -5.204 -5.162 1.00 0.00 H new ATOM 0 HB ILE A 4 8.265 -4.679 -7.501 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.700 -1.831 -7.540 1.00 0.00 H new ATOM 0 HG13 ILE A 4 9.240 -2.044 -6.731 1.00 0.00 H new ATOM 0 HG21 ILE A 4 6.059 -3.557 -7.576 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.163 -4.741 -6.251 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.301 -3.001 -5.902 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.547 -1.941 -9.186 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.009 -3.541 -8.558 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.445 -3.325 -9.380 1.00 0.00 H new ATOM 75 N GLY A 5 10.932 -3.181 -5.030 1.00 0.00 N ATOM 76 CA GLY A 5 12.427 -3.095 -5.153 1.00 0.00 C ATOM 77 C GLY A 5 12.960 -1.907 -4.353 1.00 0.00 C ATOM 78 O GLY A 5 12.202 -1.203 -3.712 1.00 0.00 O ATOM 0 H GLY A 5 10.495 -2.454 -4.464 1.00 0.00 H new ATOM 0 HA2 GLY A 5 12.882 -4.018 -4.792 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.707 -2.990 -6.201 1.00 0.00 H new ATOM 82 N SER A 6 14.242 -1.692 -4.397 1.00 0.00 N ATOM 83 CA SER A 6 14.856 -0.570 -3.657 1.00 0.00 C ATOM 84 C SER A 6 15.432 0.459 -4.632 1.00 0.00 C ATOM 85 O SER A 6 15.160 0.404 -5.815 1.00 0.00 O ATOM 86 CB SER A 6 15.918 -1.189 -2.744 1.00 0.00 C ATOM 87 OG SER A 6 15.371 -0.972 -1.450 1.00 0.00 O ATOM 0 H SER A 6 14.901 -2.262 -4.928 1.00 0.00 H new ATOM 0 HA SER A 6 14.129 -0.025 -3.055 1.00 0.00 H new ATOM 0 HB2 SER A 6 16.064 -2.249 -2.951 1.00 0.00 H new ATOM 0 HB3 SER A 6 16.887 -0.705 -2.862 1.00 0.00 H new ATOM 0 HG SER A 6 15.427 -0.019 -1.227 1.00 0.00 H new ATOM 93 N CYS A 7 16.206 1.385 -4.131 1.00 0.00 N ATOM 94 CA CYS A 7 16.796 2.419 -5.020 1.00 0.00 C ATOM 95 C CYS A 7 18.311 2.564 -4.767 1.00 0.00 C ATOM 96 O CYS A 7 18.865 3.636 -4.863 1.00 0.00 O ATOM 97 CB CYS A 7 16.062 3.675 -4.722 1.00 0.00 C ATOM 98 SG CYS A 7 14.261 3.731 -4.862 1.00 0.00 S ATOM 0 H CYS A 7 16.453 1.467 -3.145 1.00 0.00 H new ATOM 0 HA CYS A 7 16.697 2.153 -6.072 1.00 0.00 H new ATOM 0 HB2 CYS A 7 16.316 3.963 -3.702 1.00 0.00 H new ATOM 0 HB3 CYS A 7 16.461 4.447 -5.380 1.00 0.00 H new ATOM 103 N VAL A 8 18.965 1.477 -4.470 1.00 0.00 N ATOM 104 CA VAL A 8 20.434 1.519 -4.199 1.00 0.00 C ATOM 105 C VAL A 8 21.209 0.681 -5.231 1.00 0.00 C ATOM 106 O VAL A 8 21.369 -0.511 -5.062 1.00 0.00 O ATOM 107 CB VAL A 8 20.659 0.986 -2.754 1.00 0.00 C ATOM 108 CG1 VAL A 8 22.117 1.081 -2.370 1.00 0.00 C ATOM 109 CG2 VAL A 8 19.834 1.787 -1.773 1.00 0.00 C ATOM 0 H VAL A 8 18.543 0.551 -4.402 1.00 0.00 H new ATOM 0 HA VAL A 8 20.807 2.540 -4.284 1.00 0.00 H new ATOM 0 HB VAL A 8 20.352 -0.059 -2.726 1.00 0.00 H new ATOM 0 HG11 VAL A 8 22.252 0.703 -1.356 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.715 0.487 -3.061 1.00 0.00 H new ATOM 0 HG13 VAL A 8 22.438 2.122 -2.415 1.00 0.00 H new ATOM 0 HG21 VAL A 8 19.998 1.407 -0.765 1.00 0.00 H new ATOM 0 HG22 VAL A 8 20.131 2.835 -1.819 1.00 0.00 H new ATOM 0 HG23 VAL A 8 18.778 1.697 -2.027 1.00 0.00 H new ATOM 119 N TRP A 9 21.644 1.321 -6.273 1.00 0.00 N ATOM 120 CA TRP A 9 22.432 0.639 -7.361 1.00 0.00 C ATOM 121 C TRP A 9 23.538 -0.250 -6.724 1.00 0.00 C ATOM 122 O TRP A 9 24.627 0.225 -6.457 1.00 0.00 O ATOM 123 CB TRP A 9 23.051 1.751 -8.248 1.00 0.00 C ATOM 124 CG TRP A 9 23.191 1.314 -9.713 1.00 0.00 C ATOM 125 CD1 TRP A 9 22.279 1.607 -10.684 1.00 0.00 C ATOM 126 CD2 TRP A 9 24.201 0.598 -10.252 1.00 0.00 C ATOM 127 NE1 TRP A 9 22.800 1.051 -11.760 1.00 0.00 N ATOM 128 CE2 TRP A 9 23.952 0.419 -11.610 1.00 0.00 C ATOM 129 CE3 TRP A 9 25.361 0.059 -9.691 1.00 0.00 C ATOM 130 CZ2 TRP A 9 24.845 -0.289 -12.406 1.00 0.00 C ATOM 131 CZ3 TRP A 9 26.261 -0.652 -10.486 1.00 0.00 C ATOM 132 CH2 TRP A 9 26.001 -0.826 -11.844 1.00 0.00 C ATOM 0 H TRP A 9 21.488 2.316 -6.431 1.00 0.00 H new ATOM 0 HA TRP A 9 21.797 -0.008 -7.967 1.00 0.00 H new ATOM 0 HB2 TRP A 9 22.428 2.644 -8.195 1.00 0.00 H new ATOM 0 HB3 TRP A 9 24.031 2.022 -7.856 1.00 0.00 H new ATOM 0 HD1 TRP A 9 21.355 2.160 -10.594 1.00 0.00 H new ATOM 0 HE1 TRP A 9 22.336 1.106 -12.667 1.00 0.00 H new ATOM 0 HE3 TRP A 9 25.562 0.193 -8.638 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 24.643 -0.423 -13.458 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 27.158 -1.067 -10.049 1.00 0.00 H new ATOM 0 HH2 TRP A 9 26.696 -1.377 -12.461 1.00 0.00 H new ATOM 143 N GLY A 10 23.256 -1.502 -6.486 1.00 0.00 N ATOM 144 CA GLY A 10 24.272 -2.417 -5.869 1.00 0.00 C ATOM 145 C GLY A 10 23.542 -3.480 -5.048 1.00 0.00 C ATOM 146 O GLY A 10 23.993 -4.603 -4.946 1.00 0.00 O ATOM 0 H GLY A 10 22.358 -1.939 -6.693 1.00 0.00 H new ATOM 0 HA2 GLY A 10 24.876 -2.888 -6.644 1.00 0.00 H new ATOM 0 HA3 GLY A 10 24.953 -1.851 -5.234 1.00 0.00 H new ATOM 150 N ALA A 11 22.424 -3.112 -4.478 1.00 0.00 N ATOM 151 CA ALA A 11 21.645 -4.093 -3.654 1.00 0.00 C ATOM 152 C ALA A 11 20.985 -5.106 -4.610 1.00 0.00 C ATOM 153 O ALA A 11 20.764 -4.815 -5.770 1.00 0.00 O ATOM 154 CB ALA A 11 20.584 -3.342 -2.889 1.00 0.00 C ATOM 0 H ALA A 11 22.016 -2.180 -4.545 1.00 0.00 H new ATOM 0 HA ALA A 11 22.293 -4.617 -2.952 1.00 0.00 H new ATOM 0 HB1 ALA A 11 20.008 -4.042 -2.284 1.00 0.00 H new ATOM 0 HB2 ALA A 11 21.057 -2.605 -2.240 1.00 0.00 H new ATOM 0 HB3 ALA A 11 19.920 -2.836 -3.590 1.00 0.00 H new ATOM 160 N VAL A 12 20.640 -6.261 -4.116 1.00 0.00 N ATOM 161 CA VAL A 12 20.002 -7.292 -4.999 1.00 0.00 C ATOM 162 C VAL A 12 18.478 -7.065 -5.115 1.00 0.00 C ATOM 163 O VAL A 12 17.681 -7.976 -5.023 1.00 0.00 O ATOM 164 CB VAL A 12 20.392 -8.668 -4.361 1.00 0.00 C ATOM 165 CG1 VAL A 12 19.765 -8.848 -2.996 1.00 0.00 C ATOM 166 CG2 VAL A 12 20.060 -9.833 -5.263 1.00 0.00 C ATOM 0 H VAL A 12 20.769 -6.541 -3.144 1.00 0.00 H new ATOM 0 HA VAL A 12 20.351 -7.242 -6.030 1.00 0.00 H new ATOM 0 HB VAL A 12 21.475 -8.654 -4.236 1.00 0.00 H new ATOM 0 HG11 VAL A 12 20.058 -9.814 -2.585 1.00 0.00 H new ATOM 0 HG12 VAL A 12 20.105 -8.053 -2.332 1.00 0.00 H new ATOM 0 HG13 VAL A 12 18.680 -8.807 -3.086 1.00 0.00 H new ATOM 0 HG21 VAL A 12 20.349 -10.764 -4.776 1.00 0.00 H new ATOM 0 HG22 VAL A 12 18.988 -9.845 -5.462 1.00 0.00 H new ATOM 0 HG23 VAL A 12 20.602 -9.731 -6.203 1.00 0.00 H new ATOM 176 N ASN A 13 18.110 -5.829 -5.300 1.00 0.00 N ATOM 177 CA ASN A 13 16.653 -5.493 -5.428 1.00 0.00 C ATOM 178 C ASN A 13 16.435 -4.101 -6.026 1.00 0.00 C ATOM 179 O ASN A 13 15.365 -3.561 -5.875 1.00 0.00 O ATOM 180 CB ASN A 13 16.012 -5.564 -4.020 1.00 0.00 C ATOM 181 CG ASN A 13 16.839 -4.702 -3.058 1.00 0.00 C ATOM 182 OD1 ASN A 13 17.478 -3.746 -3.446 1.00 0.00 O ATOM 183 ND2 ASN A 13 16.861 -4.990 -1.792 1.00 0.00 N ATOM 0 H ASN A 13 18.747 -5.035 -5.369 1.00 0.00 H new ATOM 0 HA ASN A 13 16.188 -6.210 -6.105 1.00 0.00 H new ATOM 0 HB2 ASN A 13 14.982 -5.208 -4.055 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.981 -6.596 -3.671 1.00 0.00 H new ATOM 0 HD21 ASN A 13 17.407 -4.418 -1.148 1.00 0.00 H new ATOM 0 HD22 ASN A 13 16.332 -5.789 -1.441 1.00 0.00 H new ATOM 190 N TYR A 14 17.408 -3.532 -6.680 1.00 0.00 N ATOM 191 CA TYR A 14 17.205 -2.163 -7.259 1.00 0.00 C ATOM 192 C TYR A 14 16.326 -2.240 -8.510 1.00 0.00 C ATOM 193 O TYR A 14 16.273 -3.262 -9.162 1.00 0.00 O ATOM 194 CB TYR A 14 18.599 -1.617 -7.569 1.00 0.00 C ATOM 195 CG TYR A 14 18.579 -0.241 -8.246 1.00 0.00 C ATOM 196 CD1 TYR A 14 18.280 0.880 -7.508 1.00 0.00 C ATOM 197 CD2 TYR A 14 18.865 -0.107 -9.587 1.00 0.00 C ATOM 198 CE1 TYR A 14 18.262 2.142 -8.075 1.00 0.00 C ATOM 199 CE2 TYR A 14 18.851 1.138 -10.167 1.00 0.00 C ATOM 200 CZ TYR A 14 18.555 2.264 -9.425 1.00 0.00 C ATOM 201 OH TYR A 14 18.565 3.484 -10.061 1.00 0.00 O ATOM 0 H TYR A 14 18.327 -3.945 -6.841 1.00 0.00 H new ATOM 0 HA TYR A 14 16.688 -1.500 -6.565 1.00 0.00 H new ATOM 0 HB2 TYR A 14 19.169 -1.549 -6.642 1.00 0.00 H new ATOM 0 HB3 TYR A 14 19.122 -2.323 -8.214 1.00 0.00 H new ATOM 0 HD1 TYR A 14 18.053 0.773 -6.458 1.00 0.00 H new ATOM 0 HD2 TYR A 14 19.100 -0.978 -10.180 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.025 3.012 -7.480 1.00 0.00 H new ATOM 0 HE2 TYR A 14 19.075 1.238 -11.219 1.00 0.00 H new ATOM 0 HH TYR A 14 18.794 3.359 -11.005 1.00 0.00 H new ATOM 211 N THR A 15 15.647 -1.173 -8.813 1.00 0.00 N ATOM 212 CA THR A 15 14.771 -1.136 -10.007 1.00 0.00 C ATOM 213 C THR A 15 15.177 -0.049 -11.003 1.00 0.00 C ATOM 214 O THR A 15 14.784 1.091 -10.850 1.00 0.00 O ATOM 215 CB THR A 15 13.330 -0.911 -9.534 1.00 0.00 C ATOM 216 OG1 THR A 15 13.397 -0.120 -8.349 1.00 0.00 O ATOM 217 CG2 THR A 15 12.711 -2.216 -9.103 1.00 0.00 C ATOM 0 H THR A 15 15.664 -0.309 -8.271 1.00 0.00 H new ATOM 0 HA THR A 15 14.866 -2.085 -10.535 1.00 0.00 H new ATOM 0 HB THR A 15 12.756 -0.454 -10.340 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.667 0.534 -8.351 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.688 -2.041 -8.770 1.00 0.00 H new ATOM 0 HG22 THR A 15 12.705 -2.911 -9.943 1.00 0.00 H new ATOM 0 HG23 THR A 15 13.292 -2.641 -8.284 1.00 0.00 H new ATOM 225 N SER A 16 15.954 -0.396 -11.994 1.00 0.00 N ATOM 226 CA SER A 16 16.383 0.593 -13.013 1.00 0.00 C ATOM 227 C SER A 16 15.135 1.305 -13.585 1.00 0.00 C ATOM 228 O SER A 16 15.171 2.468 -13.933 1.00 0.00 O ATOM 229 CB SER A 16 17.123 -0.210 -14.048 1.00 0.00 C ATOM 230 OG SER A 16 18.409 -0.440 -13.479 1.00 0.00 O ATOM 0 H SER A 16 16.313 -1.340 -12.139 1.00 0.00 H new ATOM 0 HA SER A 16 17.026 1.380 -12.619 1.00 0.00 H new ATOM 0 HB2 SER A 16 16.611 -1.148 -14.261 1.00 0.00 H new ATOM 0 HB3 SER A 16 17.199 0.333 -14.990 1.00 0.00 H new ATOM 0 HG SER A 16 18.953 -0.965 -14.102 1.00 0.00 H new ATOM 236 N ASP A 17 14.055 0.574 -13.678 1.00 0.00 N ATOM 237 CA ASP A 17 12.788 1.149 -14.213 1.00 0.00 C ATOM 238 C ASP A 17 11.642 0.771 -13.246 1.00 0.00 C ATOM 239 O ASP A 17 10.830 -0.086 -13.526 1.00 0.00 O ATOM 240 CB ASP A 17 12.571 0.564 -15.627 1.00 0.00 C ATOM 241 CG ASP A 17 11.637 1.467 -16.444 1.00 0.00 C ATOM 242 OD1 ASP A 17 10.619 1.892 -15.917 1.00 0.00 O ATOM 243 OD2 ASP A 17 12.013 1.681 -17.581 1.00 0.00 O ATOM 0 H ASP A 17 13.998 -0.407 -13.403 1.00 0.00 H new ATOM 0 HA ASP A 17 12.822 2.236 -14.288 1.00 0.00 H new ATOM 0 HB2 ASP A 17 13.529 0.465 -16.137 1.00 0.00 H new ATOM 0 HB3 ASP A 17 12.145 -0.437 -15.552 1.00 0.00 H new ATOM 248 N CYS A 18 11.612 1.402 -12.109 1.00 0.00 N ATOM 249 CA CYS A 18 10.555 1.135 -11.083 1.00 0.00 C ATOM 250 C CYS A 18 9.145 1.068 -11.703 1.00 0.00 C ATOM 251 O CYS A 18 8.494 0.045 -11.673 1.00 0.00 O ATOM 252 CB CYS A 18 10.671 2.248 -10.061 1.00 0.00 C ATOM 253 SG CYS A 18 9.874 2.133 -8.442 1.00 0.00 S ATOM 0 H CYS A 18 12.292 2.112 -11.836 1.00 0.00 H new ATOM 0 HA CYS A 18 10.703 0.160 -10.619 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.735 2.402 -9.880 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.294 3.154 -10.536 1.00 0.00 H new ATOM 258 N ASN A 19 8.690 2.162 -12.274 1.00 0.00 N ATOM 259 CA ASN A 19 7.320 2.142 -12.884 1.00 0.00 C ATOM 260 C ASN A 19 7.268 1.145 -14.049 1.00 0.00 C ATOM 261 O ASN A 19 6.243 0.534 -14.266 1.00 0.00 O ATOM 262 CB ASN A 19 6.917 3.539 -13.403 1.00 0.00 C ATOM 263 CG ASN A 19 5.384 3.597 -13.602 1.00 0.00 C ATOM 264 OD1 ASN A 19 4.639 2.528 -13.628 1.00 0.00 O flip ATOM 265 ND2 ASN A 19 4.811 4.656 -13.743 1.00 0.00 N flip ATOM 0 H ASN A 19 9.194 3.046 -12.343 1.00 0.00 H new ATOM 0 HA ASN A 19 6.621 1.838 -12.105 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.231 4.306 -12.695 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.424 3.748 -14.345 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.340 5.528 -13.732 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.799 4.675 -13.873 1.00 0.00 H new ATOM 272 N GLY A 20 8.335 0.982 -14.787 1.00 0.00 N ATOM 273 CA GLY A 20 8.322 0.006 -15.929 1.00 0.00 C ATOM 274 C GLY A 20 7.975 -1.365 -15.349 1.00 0.00 C ATOM 275 O GLY A 20 7.041 -2.027 -15.769 1.00 0.00 O ATOM 0 H GLY A 20 9.215 1.479 -14.653 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.590 0.302 -16.680 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.293 -0.020 -16.424 1.00 0.00 H new ATOM 279 N GLU A 21 8.734 -1.779 -14.369 1.00 0.00 N ATOM 280 CA GLU A 21 8.464 -3.107 -13.729 1.00 0.00 C ATOM 281 C GLU A 21 7.055 -3.049 -13.109 1.00 0.00 C ATOM 282 O GLU A 21 6.252 -3.941 -13.281 1.00 0.00 O ATOM 283 CB GLU A 21 9.569 -3.345 -12.671 1.00 0.00 C ATOM 284 CG GLU A 21 9.511 -4.797 -12.092 1.00 0.00 C ATOM 285 CD GLU A 21 9.416 -5.898 -13.178 1.00 0.00 C ATOM 286 OE1 GLU A 21 10.316 -6.141 -13.960 1.00 0.00 O ATOM 287 OE2 GLU A 21 8.372 -6.520 -13.212 1.00 0.00 O ATOM 0 H GLU A 21 9.524 -1.262 -13.984 1.00 0.00 H new ATOM 0 HA GLU A 21 8.486 -3.935 -14.437 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.547 -3.171 -13.120 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.458 -2.625 -11.860 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.400 -4.973 -11.486 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.651 -4.879 -11.428 1.00 0.00 H new ATOM 294 N CYS A 22 6.780 -1.997 -12.396 1.00 0.00 N ATOM 295 CA CYS A 22 5.442 -1.813 -11.746 1.00 0.00 C ATOM 296 C CYS A 22 4.313 -2.103 -12.762 1.00 0.00 C ATOM 297 O CYS A 22 3.402 -2.871 -12.510 1.00 0.00 O ATOM 298 CB CYS A 22 5.394 -0.399 -11.247 1.00 0.00 C ATOM 299 SG CYS A 22 4.307 -0.126 -9.839 1.00 0.00 S ATOM 0 H CYS A 22 7.437 -1.235 -12.229 1.00 0.00 H new ATOM 0 HA CYS A 22 5.299 -2.505 -10.916 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.403 -0.092 -10.973 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.075 0.248 -12.064 1.00 0.00 H new ATOM 304 N LYS A 23 4.400 -1.479 -13.905 1.00 0.00 N ATOM 305 CA LYS A 23 3.371 -1.681 -14.979 1.00 0.00 C ATOM 306 C LYS A 23 3.416 -3.177 -15.314 1.00 0.00 C ATOM 307 O LYS A 23 2.394 -3.817 -15.459 1.00 0.00 O ATOM 308 CB LYS A 23 3.748 -0.794 -16.214 1.00 0.00 C ATOM 309 CG LYS A 23 2.523 0.048 -16.705 1.00 0.00 C ATOM 310 CD LYS A 23 1.990 0.952 -15.546 1.00 0.00 C ATOM 311 CE LYS A 23 0.941 1.967 -16.041 1.00 0.00 C ATOM 312 NZ LYS A 23 1.566 2.953 -16.976 1.00 0.00 N ATOM 0 H LYS A 23 5.147 -0.829 -14.148 1.00 0.00 H new ATOM 0 HA LYS A 23 2.366 -1.392 -14.673 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.568 -0.126 -15.948 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.104 -1.429 -17.025 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.814 0.667 -17.554 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.731 -0.616 -17.051 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.550 0.325 -14.770 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.824 1.486 -15.090 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.129 1.443 -16.545 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.503 2.490 -15.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.937 3.773 -17.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.479 3.267 -16.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.717 2.505 -17.902 1.00 0.00 H new ATOM 326 N ARG A 24 4.604 -3.712 -15.442 1.00 0.00 N ATOM 327 CA ARG A 24 4.767 -5.167 -15.744 1.00 0.00 C ATOM 328 C ARG A 24 4.087 -5.981 -14.616 1.00 0.00 C ATOM 329 O ARG A 24 3.681 -7.111 -14.814 1.00 0.00 O ATOM 330 CB ARG A 24 6.291 -5.482 -15.796 1.00 0.00 C ATOM 331 CG ARG A 24 6.575 -6.444 -16.935 1.00 0.00 C ATOM 332 CD ARG A 24 8.101 -6.692 -17.118 1.00 0.00 C ATOM 333 NE ARG A 24 8.703 -7.422 -15.943 1.00 0.00 N ATOM 334 CZ ARG A 24 9.296 -8.554 -16.126 1.00 0.00 C ATOM 335 NH1 ARG A 24 8.548 -9.572 -16.426 1.00 0.00 N ATOM 336 NH2 ARG A 24 10.587 -8.570 -15.997 1.00 0.00 N ATOM 0 H ARG A 24 5.479 -3.196 -15.349 1.00 0.00 H new ATOM 0 HA ARG A 24 4.309 -5.428 -16.698 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.858 -4.561 -15.934 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.615 -5.917 -14.850 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.073 -7.392 -16.743 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.158 -6.045 -17.860 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.267 -7.270 -18.027 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.610 -5.737 -17.250 1.00 0.00 H new ATOM 0 HE ARG A 24 8.642 -7.022 -15.007 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.538 -9.456 -16.508 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.971 -10.488 -16.580 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.087 -7.713 -15.761 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.102 -9.440 -16.132 1.00 0.00 H new ATOM 350 N ARG A 25 3.982 -5.384 -13.459 1.00 0.00 N ATOM 351 CA ARG A 25 3.347 -6.075 -12.293 1.00 0.00 C ATOM 352 C ARG A 25 1.842 -5.853 -12.273 1.00 0.00 C ATOM 353 O ARG A 25 1.183 -6.223 -11.319 1.00 0.00 O ATOM 354 CB ARG A 25 3.914 -5.519 -10.989 1.00 0.00 C ATOM 355 CG ARG A 25 5.448 -5.539 -11.018 1.00 0.00 C ATOM 356 CD ARG A 25 5.953 -6.301 -9.797 1.00 0.00 C ATOM 357 NE ARG A 25 7.238 -6.918 -10.222 1.00 0.00 N ATOM 358 CZ ARG A 25 7.231 -8.188 -10.481 1.00 0.00 C ATOM 359 NH1 ARG A 25 7.120 -9.024 -9.495 1.00 0.00 N ATOM 360 NH2 ARG A 25 7.325 -8.543 -11.721 1.00 0.00 N ATOM 0 H ARG A 25 4.312 -4.438 -13.268 1.00 0.00 H new ATOM 0 HA ARG A 25 3.559 -7.140 -12.390 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.561 -4.499 -10.838 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.553 -6.110 -10.147 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.802 -6.015 -11.933 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.839 -4.521 -11.016 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.100 -5.632 -8.949 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.237 -7.061 -9.484 1.00 0.00 H new ATOM 0 HE ARG A 25 8.090 -6.364 -10.306 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.040 -8.677 -8.539 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.112 -10.028 -9.676 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.401 -7.834 -12.450 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.323 -9.532 -11.970 1.00 0.00 H new ATOM 374 N GLY A 26 1.314 -5.247 -13.301 1.00 0.00 N ATOM 375 CA GLY A 26 -0.157 -5.000 -13.331 1.00 0.00 C ATOM 376 C GLY A 26 -0.475 -3.819 -12.399 1.00 0.00 C ATOM 377 O GLY A 26 -1.633 -3.553 -12.138 1.00 0.00 O ATOM 0 H GLY A 26 1.831 -4.915 -14.115 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.483 -4.778 -14.347 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.697 -5.891 -13.010 1.00 0.00 H new ATOM 381 N TYR A 27 0.532 -3.125 -11.919 1.00 0.00 N ATOM 382 CA TYR A 27 0.262 -1.964 -11.002 1.00 0.00 C ATOM 383 C TYR A 27 -0.012 -0.707 -11.838 1.00 0.00 C ATOM 384 O TYR A 27 0.382 -0.608 -12.984 1.00 0.00 O ATOM 385 CB TYR A 27 1.490 -1.717 -10.101 1.00 0.00 C ATOM 386 CG TYR A 27 1.763 -2.897 -9.157 1.00 0.00 C ATOM 387 CD1 TYR A 27 0.734 -3.634 -8.606 1.00 0.00 C ATOM 388 CD2 TYR A 27 3.060 -3.228 -8.827 1.00 0.00 C ATOM 389 CE1 TYR A 27 0.991 -4.669 -7.747 1.00 0.00 C ATOM 390 CE2 TYR A 27 3.312 -4.272 -7.964 1.00 0.00 C ATOM 391 CZ TYR A 27 2.281 -4.995 -7.420 1.00 0.00 C ATOM 392 OH TYR A 27 2.538 -6.037 -6.556 1.00 0.00 O ATOM 0 H TYR A 27 1.516 -3.307 -12.117 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.605 -2.190 -10.381 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.367 -1.542 -10.725 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.331 -0.813 -9.513 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.288 -3.391 -8.856 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.882 -2.667 -9.247 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.172 -5.232 -7.325 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.332 -4.524 -7.713 1.00 0.00 H new ATOM 0 HH TYR A 27 3.506 -6.131 -6.435 1.00 0.00 H new ATOM 402 N LYS A 28 -0.669 0.241 -11.232 1.00 0.00 N ATOM 403 CA LYS A 28 -1.013 1.518 -11.936 1.00 0.00 C ATOM 404 C LYS A 28 0.238 2.404 -12.097 1.00 0.00 C ATOM 405 O LYS A 28 0.308 3.211 -13.006 1.00 0.00 O ATOM 406 CB LYS A 28 -2.142 2.208 -11.081 1.00 0.00 C ATOM 407 CG LYS A 28 -1.655 2.465 -9.612 1.00 0.00 C ATOM 408 CD LYS A 28 -2.764 2.184 -8.521 1.00 0.00 C ATOM 409 CE LYS A 28 -3.810 3.302 -8.357 1.00 0.00 C ATOM 410 NZ LYS A 28 -4.869 2.887 -7.372 1.00 0.00 N ATOM 0 H LYS A 28 -0.989 0.189 -10.265 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.375 1.339 -12.949 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.428 3.152 -11.544 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.031 1.577 -11.068 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.789 1.834 -9.409 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.324 3.500 -9.523 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.280 1.259 -8.778 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.275 2.020 -7.561 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.324 4.216 -8.015 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.268 3.525 -9.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.459 3.709 -7.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.464 2.146 -7.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.417 2.519 -6.511 1.00 0.00 H new ATOM 424 N GLY A 29 1.189 2.243 -11.215 1.00 0.00 N ATOM 425 CA GLY A 29 2.434 3.064 -11.303 1.00 0.00 C ATOM 426 C GLY A 29 3.317 2.809 -10.089 1.00 0.00 C ATOM 427 O GLY A 29 2.827 2.391 -9.064 1.00 0.00 O ATOM 0 H GLY A 29 1.159 1.581 -10.440 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.977 2.818 -12.215 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.178 4.122 -11.360 1.00 0.00 H new ATOM 431 N GLY A 30 4.594 3.052 -10.206 1.00 0.00 N ATOM 432 CA GLY A 30 5.521 2.829 -9.052 1.00 0.00 C ATOM 433 C GLY A 30 6.786 3.668 -9.274 1.00 0.00 C ATOM 434 O GLY A 30 7.153 3.955 -10.397 1.00 0.00 O ATOM 0 H GLY A 30 5.041 3.398 -11.055 1.00 0.00 H new ATOM 0 HA2 GLY A 30 5.037 3.113 -8.117 1.00 0.00 H new ATOM 0 HA3 GLY A 30 5.777 1.773 -8.970 1.00 0.00 H new ATOM 438 N HIS A 31 7.431 4.036 -8.199 1.00 0.00 N ATOM 439 CA HIS A 31 8.670 4.885 -8.324 1.00 0.00 C ATOM 440 C HIS A 31 9.371 4.927 -6.962 1.00 0.00 C ATOM 441 O HIS A 31 8.859 4.422 -5.982 1.00 0.00 O ATOM 442 CB HIS A 31 8.310 6.339 -8.613 1.00 0.00 C ATOM 443 CG HIS A 31 7.164 6.718 -7.614 1.00 0.00 C ATOM 444 ND1 HIS A 31 5.975 6.168 -7.538 1.00 0.00 N ATOM 445 CD2 HIS A 31 7.175 7.679 -6.595 1.00 0.00 C ATOM 446 CE1 HIS A 31 5.268 6.694 -6.579 1.00 0.00 C ATOM 447 NE2 HIS A 31 6.003 7.606 -6.017 1.00 0.00 N ATOM 0 H HIS A 31 7.163 3.793 -7.245 1.00 0.00 H new ATOM 0 HA HIS A 31 9.281 4.460 -9.120 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.175 6.988 -8.476 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.981 6.460 -9.645 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.986 8.345 -6.338 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.260 6.423 -6.303 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.707 8.186 -5.232 1.00 0.00 H new ATOM 456 N CYS A 32 10.517 5.562 -6.927 1.00 0.00 N ATOM 457 CA CYS A 32 11.231 5.646 -5.619 1.00 0.00 C ATOM 458 C CYS A 32 10.497 6.681 -4.739 1.00 0.00 C ATOM 459 O CYS A 32 9.623 7.384 -5.215 1.00 0.00 O ATOM 460 CB CYS A 32 12.696 6.072 -5.854 1.00 0.00 C ATOM 461 SG CYS A 32 13.786 5.657 -4.474 1.00 0.00 S ATOM 0 H CYS A 32 10.976 6.011 -7.720 1.00 0.00 H new ATOM 0 HA CYS A 32 11.236 4.677 -5.120 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.067 5.591 -6.759 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.732 7.148 -6.027 1.00 0.00 H new ATOM 466 N GLY A 33 10.845 6.744 -3.481 1.00 0.00 N ATOM 467 CA GLY A 33 10.161 7.742 -2.584 1.00 0.00 C ATOM 468 C GLY A 33 10.663 7.634 -1.149 1.00 0.00 C ATOM 469 O GLY A 33 9.884 7.708 -0.218 1.00 0.00 O ATOM 0 H GLY A 33 11.557 6.164 -3.036 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.337 8.751 -2.958 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.084 7.577 -2.608 1.00 0.00 H new ATOM 473 N SER A 34 11.952 7.483 -0.991 1.00 0.00 N ATOM 474 CA SER A 34 12.506 7.364 0.377 1.00 0.00 C ATOM 475 C SER A 34 13.640 8.418 0.509 1.00 0.00 C ATOM 476 O SER A 34 13.587 9.460 -0.115 1.00 0.00 O ATOM 477 CB SER A 34 12.929 5.866 0.460 1.00 0.00 C ATOM 478 OG SER A 34 11.818 5.107 -0.043 1.00 0.00 O ATOM 0 H SER A 34 12.635 7.438 -1.747 1.00 0.00 H new ATOM 0 HA SER A 34 11.839 7.579 1.212 1.00 0.00 H new ATOM 0 HB2 SER A 34 13.826 5.682 -0.131 1.00 0.00 H new ATOM 0 HB3 SER A 34 13.160 5.583 1.487 1.00 0.00 H new ATOM 0 HG SER A 34 12.028 4.775 -0.941 1.00 0.00 H new ATOM 484 N PHE A 35 14.630 8.151 1.317 1.00 0.00 N ATOM 485 CA PHE A 35 15.763 9.127 1.489 1.00 0.00 C ATOM 486 C PHE A 35 16.897 8.769 0.526 1.00 0.00 C ATOM 487 O PHE A 35 17.221 7.607 0.377 1.00 0.00 O ATOM 488 CB PHE A 35 16.272 9.072 2.932 1.00 0.00 C ATOM 489 CG PHE A 35 17.341 10.153 3.141 1.00 0.00 C ATOM 490 CD1 PHE A 35 18.658 9.913 2.800 1.00 0.00 C ATOM 491 CD2 PHE A 35 16.994 11.384 3.664 1.00 0.00 C ATOM 492 CE1 PHE A 35 19.615 10.890 2.980 1.00 0.00 C ATOM 493 CE2 PHE A 35 17.951 12.362 3.843 1.00 0.00 C ATOM 494 CZ PHE A 35 19.263 12.116 3.501 1.00 0.00 C ATOM 0 H PHE A 35 14.710 7.298 1.871 1.00 0.00 H new ATOM 0 HA PHE A 35 15.411 10.135 1.271 1.00 0.00 H new ATOM 0 HB2 PHE A 35 15.445 9.224 3.626 1.00 0.00 H new ATOM 0 HB3 PHE A 35 16.689 8.088 3.144 1.00 0.00 H new ATOM 0 HD1 PHE A 35 18.940 8.955 2.390 1.00 0.00 H new ATOM 0 HD2 PHE A 35 15.967 11.582 3.934 1.00 0.00 H new ATOM 0 HE1 PHE A 35 20.643 10.693 2.712 1.00 0.00 H new ATOM 0 HE2 PHE A 35 17.671 13.322 4.252 1.00 0.00 H new ATOM 0 HZ PHE A 35 20.012 12.881 3.641 1.00 0.00 H new ATOM 504 N ALA A 36 17.486 9.764 -0.070 1.00 0.00 N ATOM 505 CA ALA A 36 18.607 9.557 -1.052 1.00 0.00 C ATOM 506 C ALA A 36 18.318 8.365 -1.996 1.00 0.00 C ATOM 507 O ALA A 36 19.215 7.651 -2.391 1.00 0.00 O ATOM 508 CB ALA A 36 19.884 9.312 -0.283 1.00 0.00 C ATOM 0 H ALA A 36 17.237 10.742 0.080 1.00 0.00 H new ATOM 0 HA ALA A 36 18.704 10.449 -1.671 1.00 0.00 H new ATOM 0 HB1 ALA A 36 20.706 9.160 -0.982 1.00 0.00 H new ATOM 0 HB2 ALA A 36 20.099 10.174 0.349 1.00 0.00 H new ATOM 0 HB3 ALA A 36 19.769 8.425 0.340 1.00 0.00 H new ATOM 514 N ASN A 37 17.063 8.182 -2.350 1.00 0.00 N ATOM 515 CA ASN A 37 16.688 7.045 -3.269 1.00 0.00 C ATOM 516 C ASN A 37 17.134 5.716 -2.655 1.00 0.00 C ATOM 517 O ASN A 37 18.171 5.196 -3.000 1.00 0.00 O ATOM 518 CB ASN A 37 17.383 7.211 -4.646 1.00 0.00 C ATOM 519 CG ASN A 37 17.123 8.580 -5.272 1.00 0.00 C ATOM 520 OD1 ASN A 37 17.528 9.614 -4.781 1.00 0.00 O ATOM 521 ND2 ASN A 37 16.442 8.637 -6.376 1.00 0.00 N ATOM 0 H ASN A 37 16.284 8.766 -2.046 1.00 0.00 H new ATOM 0 HA ASN A 37 15.606 7.054 -3.403 1.00 0.00 H new ATOM 0 HB2 ASN A 37 18.457 7.068 -4.527 1.00 0.00 H new ATOM 0 HB3 ASN A 37 17.031 6.433 -5.323 1.00 0.00 H new ATOM 0 HD21 ASN A 37 16.256 9.539 -6.815 1.00 0.00 H new ATOM 0 HD22 ASN A 37 16.093 7.780 -6.805 1.00 0.00 H new ATOM 528 N VAL A 38 16.354 5.182 -1.753 1.00 0.00 N ATOM 529 CA VAL A 38 16.726 3.879 -1.110 1.00 0.00 C ATOM 530 C VAL A 38 15.642 2.808 -1.298 1.00 0.00 C ATOM 531 O VAL A 38 15.937 1.627 -1.308 1.00 0.00 O ATOM 532 CB VAL A 38 17.002 4.195 0.385 1.00 0.00 C ATOM 533 CG1 VAL A 38 15.811 4.699 1.164 1.00 0.00 C ATOM 534 CG2 VAL A 38 17.680 3.050 1.098 1.00 0.00 C ATOM 0 H VAL A 38 15.475 5.588 -1.431 1.00 0.00 H new ATOM 0 HA VAL A 38 17.612 3.451 -1.580 1.00 0.00 H new ATOM 0 HB VAL A 38 17.695 5.036 0.351 1.00 0.00 H new ATOM 0 HG11 VAL A 38 16.106 4.891 2.196 1.00 0.00 H new ATOM 0 HG12 VAL A 38 15.446 5.622 0.714 1.00 0.00 H new ATOM 0 HG13 VAL A 38 15.020 3.949 1.146 1.00 0.00 H new ATOM 0 HG21 VAL A 38 17.851 3.320 2.140 1.00 0.00 H new ATOM 0 HG22 VAL A 38 17.045 2.166 1.052 1.00 0.00 H new ATOM 0 HG23 VAL A 38 18.635 2.836 0.617 1.00 0.00 H new ATOM 544 N ASN A 39 14.413 3.227 -1.439 1.00 0.00 N ATOM 545 CA ASN A 39 13.302 2.227 -1.629 1.00 0.00 C ATOM 546 C ASN A 39 12.373 2.592 -2.795 1.00 0.00 C ATOM 547 O ASN A 39 12.187 3.767 -3.062 1.00 0.00 O ATOM 548 CB ASN A 39 12.443 2.114 -0.347 1.00 0.00 C ATOM 549 CG ASN A 39 12.828 0.835 0.395 1.00 0.00 C ATOM 550 OD1 ASN A 39 13.876 0.733 0.995 1.00 0.00 O ATOM 551 ND2 ASN A 39 12.021 -0.184 0.389 1.00 0.00 N ATOM 0 H ASN A 39 14.124 4.205 -1.432 1.00 0.00 H new ATOM 0 HA ASN A 39 13.787 1.277 -1.853 1.00 0.00 H new ATOM 0 HB2 ASN A 39 12.603 2.983 0.292 1.00 0.00 H new ATOM 0 HB3 ASN A 39 11.384 2.097 -0.603 1.00 0.00 H new ATOM 0 HD21 ASN A 39 12.277 -1.040 0.881 1.00 0.00 H new ATOM 0 HD22 ASN A 39 11.132 -0.127 -0.108 1.00 0.00 H new ATOM 558 N CYS A 40 11.800 1.601 -3.445 1.00 0.00 N ATOM 559 CA CYS A 40 10.883 1.887 -4.586 1.00 0.00 C ATOM 560 C CYS A 40 9.515 1.300 -4.255 1.00 0.00 C ATOM 561 O CYS A 40 9.372 0.123 -3.974 1.00 0.00 O ATOM 562 CB CYS A 40 11.446 1.274 -5.894 1.00 0.00 C ATOM 563 SG CYS A 40 11.448 2.496 -7.231 1.00 0.00 S ATOM 0 H CYS A 40 11.931 0.612 -3.231 1.00 0.00 H new ATOM 0 HA CYS A 40 10.793 2.962 -4.739 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.460 0.913 -5.724 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.845 0.412 -6.184 1.00 0.00 H new ATOM 568 N TRP A 41 8.529 2.147 -4.325 1.00 0.00 N ATOM 569 CA TRP A 41 7.131 1.727 -4.008 1.00 0.00 C ATOM 570 C TRP A 41 6.235 1.742 -5.245 1.00 0.00 C ATOM 571 O TRP A 41 6.454 2.507 -6.161 1.00 0.00 O ATOM 572 CB TRP A 41 6.581 2.697 -2.965 1.00 0.00 C ATOM 573 CG TRP A 41 7.612 2.751 -1.836 1.00 0.00 C ATOM 574 CD1 TRP A 41 8.657 3.617 -1.753 1.00 0.00 C ATOM 575 CD2 TRP A 41 7.644 1.921 -0.790 1.00 0.00 C ATOM 576 NE1 TRP A 41 9.263 3.246 -0.641 1.00 0.00 N ATOM 577 CE2 TRP A 41 8.730 2.220 0.025 1.00 0.00 C ATOM 578 CE3 TRP A 41 6.765 0.882 -0.483 1.00 0.00 C ATOM 579 CZ2 TRP A 41 8.929 1.444 1.173 1.00 0.00 C ATOM 580 CZ3 TRP A 41 6.966 0.119 0.655 1.00 0.00 C ATOM 581 CH2 TRP A 41 8.053 0.398 1.489 1.00 0.00 C ATOM 0 H TRP A 41 8.630 3.126 -4.592 1.00 0.00 H new ATOM 0 HA TRP A 41 7.143 0.703 -3.633 1.00 0.00 H new ATOM 0 HB2 TRP A 41 6.427 3.686 -3.398 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.614 2.358 -2.592 1.00 0.00 H new ATOM 0 HD1 TRP A 41 8.925 4.414 -2.431 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.101 3.722 -0.306 1.00 0.00 H new ATOM 0 HE3 TRP A 41 5.928 0.673 -1.133 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 9.767 1.654 1.822 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.288 -0.686 0.897 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.217 -0.194 2.378 1.00 0.00 H new ATOM 592 N CYS A 42 5.235 0.915 -5.258 1.00 0.00 N ATOM 593 CA CYS A 42 4.292 0.839 -6.398 1.00 0.00 C ATOM 594 C CYS A 42 2.907 1.225 -5.910 1.00 0.00 C ATOM 595 O CYS A 42 2.691 1.367 -4.723 1.00 0.00 O ATOM 596 CB CYS A 42 4.299 -0.581 -6.949 1.00 0.00 C ATOM 597 SG CYS A 42 5.444 -0.825 -8.323 1.00 0.00 S ATOM 0 H CYS A 42 5.026 0.267 -4.499 1.00 0.00 H new ATOM 0 HA CYS A 42 4.588 1.523 -7.194 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.558 -1.271 -6.146 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.292 -0.838 -7.278 1.00 0.00 H new ATOM 602 N GLU A 43 1.999 1.384 -6.824 1.00 0.00 N ATOM 603 CA GLU A 43 0.616 1.752 -6.443 1.00 0.00 C ATOM 604 C GLU A 43 -0.396 0.717 -6.940 1.00 0.00 C ATOM 605 O GLU A 43 -0.212 0.113 -7.983 1.00 0.00 O ATOM 606 CB GLU A 43 0.378 3.149 -7.034 1.00 0.00 C ATOM 607 CG GLU A 43 0.334 4.116 -5.871 1.00 0.00 C ATOM 608 CD GLU A 43 -0.997 3.819 -5.121 1.00 0.00 C ATOM 609 OE1 GLU A 43 -2.022 4.150 -5.706 1.00 0.00 O ATOM 610 OE2 GLU A 43 -0.894 3.261 -4.036 1.00 0.00 O ATOM 0 H GLU A 43 2.157 1.274 -7.826 1.00 0.00 H new ATOM 0 HA GLU A 43 0.484 1.769 -5.361 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.175 3.416 -7.728 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.556 3.177 -7.595 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.192 3.976 -5.214 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.364 5.148 -6.220 1.00 0.00 H new ATOM 617 N THR A 44 -1.448 0.530 -6.189 1.00 0.00 N ATOM 618 CA THR A 44 -2.502 -0.463 -6.588 1.00 0.00 C ATOM 619 C THR A 44 -3.876 0.184 -6.403 1.00 0.00 C ATOM 620 O THR A 44 -3.977 0.963 -5.471 1.00 0.00 O ATOM 621 CB THR A 44 -2.372 -1.706 -5.718 1.00 0.00 C ATOM 622 OG1 THR A 44 -2.361 -1.189 -4.396 1.00 0.00 O ATOM 623 CG2 THR A 44 -1.029 -2.345 -5.968 1.00 0.00 C ATOM 624 OXT THR A 44 -4.779 -0.076 -7.172 1.00 0.00 O ATOM 0 H THR A 44 -1.628 1.021 -5.313 1.00 0.00 H new ATOM 0 HA THR A 44 -2.381 -0.755 -7.631 1.00 0.00 H new ATOM 0 HB THR A 44 -3.158 -2.438 -5.906 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.975 -0.427 -4.337 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.929 -3.236 -5.348 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.948 -2.623 -7.019 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.238 -1.638 -5.718 1.00 0.00 H new TER 632 THR A 44