USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 355 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 89:sc= 0.121 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 32:sc= 0.345 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -19:sc= 0.714 USER MOD Single : A 21 ASN : amide:sc= -5.13 K(o=-5.1,f=-8!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl -122:sc= -0.375 (180deg=-2) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 30:sc= 0.168 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.087 -22.196 -0.652 1.00 0.00 N ATOM 2 CA GLY A 1 13.416 -23.375 -1.167 1.00 0.00 C ATOM 3 C GLY A 1 13.025 -24.345 -0.069 1.00 0.00 C ATOM 4 O GLY A 1 13.803 -25.226 0.296 1.00 0.00 O ATOM 0 H1 GLY A 1 14.334 -21.565 -1.441 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.455 -21.697 0.007 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.954 -22.480 -0.152 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.524 -23.072 -1.714 1.00 0.00 H new ATOM 0 HA3 GLY A 1 14.070 -23.880 -1.878 1.00 0.00 H new ATOM 8 N SER A 2 11.816 -24.182 0.459 1.00 0.00 N ATOM 9 CA SER A 2 11.325 -25.047 1.526 1.00 0.00 C ATOM 10 C SER A 2 10.367 -26.098 0.974 1.00 0.00 C ATOM 11 O SER A 2 9.434 -25.779 0.238 1.00 0.00 O ATOM 12 CB SER A 2 10.625 -24.217 2.603 1.00 0.00 C ATOM 13 OG SER A 2 9.520 -23.511 2.065 1.00 0.00 O ATOM 0 H SER A 2 11.159 -23.459 0.166 1.00 0.00 H new ATOM 0 HA SER A 2 12.180 -25.557 1.970 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.287 -24.870 3.407 1.00 0.00 H new ATOM 0 HB3 SER A 2 11.332 -23.513 3.041 1.00 0.00 H new ATOM 0 HG SER A 2 8.719 -24.073 2.112 1.00 0.00 H new ATOM 19 N SER A 3 10.605 -27.355 1.337 1.00 0.00 N ATOM 20 CA SER A 3 9.766 -28.455 0.877 1.00 0.00 C ATOM 21 C SER A 3 8.293 -28.166 1.149 1.00 0.00 C ATOM 22 O SER A 3 7.486 -28.077 0.225 1.00 0.00 O ATOM 23 CB SER A 3 10.177 -29.759 1.563 1.00 0.00 C ATOM 24 OG SER A 3 11.549 -30.040 1.345 1.00 0.00 O ATOM 0 H SER A 3 11.372 -27.636 1.948 1.00 0.00 H new ATOM 0 HA SER A 3 9.905 -28.559 -0.199 1.00 0.00 H new ATOM 0 HB2 SER A 3 9.983 -29.687 2.633 1.00 0.00 H new ATOM 0 HB3 SER A 3 9.570 -30.580 1.183 1.00 0.00 H new ATOM 0 HG SER A 3 11.787 -30.877 1.795 1.00 0.00 H new ATOM 30 N GLY A 4 7.951 -28.020 2.425 1.00 0.00 N ATOM 31 CA GLY A 4 6.576 -27.743 2.798 1.00 0.00 C ATOM 32 C GLY A 4 6.153 -26.332 2.442 1.00 0.00 C ATOM 33 O GLY A 4 6.988 -25.434 2.337 1.00 0.00 O ATOM 0 H GLY A 4 8.602 -28.089 3.208 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.917 -28.454 2.299 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.456 -27.896 3.871 1.00 0.00 H new ATOM 37 N SER A 5 4.851 -26.135 2.256 1.00 0.00 N ATOM 38 CA SER A 5 4.319 -24.823 1.905 1.00 0.00 C ATOM 39 C SER A 5 4.149 -23.956 3.148 1.00 0.00 C ATOM 40 O SER A 5 3.514 -24.363 4.121 1.00 0.00 O ATOM 41 CB SER A 5 2.977 -24.970 1.184 1.00 0.00 C ATOM 42 OG SER A 5 2.008 -25.567 2.028 1.00 0.00 O ATOM 0 H SER A 5 4.146 -26.867 2.342 1.00 0.00 H new ATOM 0 HA SER A 5 5.030 -24.336 1.238 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.626 -23.991 0.858 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.107 -25.577 0.288 1.00 0.00 H new ATOM 0 HG SER A 5 2.184 -25.314 2.958 1.00 0.00 H new ATOM 48 N SER A 6 4.721 -22.757 3.108 1.00 0.00 N ATOM 49 CA SER A 6 4.636 -21.831 4.232 1.00 0.00 C ATOM 50 C SER A 6 4.622 -20.385 3.746 1.00 0.00 C ATOM 51 O SER A 6 5.645 -19.852 3.317 1.00 0.00 O ATOM 52 CB SER A 6 5.812 -22.048 5.188 1.00 0.00 C ATOM 53 OG SER A 6 5.579 -21.414 6.434 1.00 0.00 O ATOM 0 H SER A 6 5.248 -22.404 2.310 1.00 0.00 H new ATOM 0 HA SER A 6 3.704 -22.026 4.762 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.967 -23.116 5.343 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.725 -21.655 4.741 1.00 0.00 H new ATOM 0 HG SER A 6 6.343 -21.569 7.028 1.00 0.00 H new ATOM 59 N GLY A 7 3.453 -19.756 3.815 1.00 0.00 N ATOM 60 CA GLY A 7 3.325 -18.378 3.379 1.00 0.00 C ATOM 61 C GLY A 7 2.203 -18.188 2.378 1.00 0.00 C ATOM 62 O GLY A 7 2.338 -17.426 1.420 1.00 0.00 O ATOM 0 H GLY A 7 2.592 -20.176 4.165 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.146 -17.741 4.245 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.265 -18.053 2.933 1.00 0.00 H new ATOM 66 N ASP A 8 1.092 -18.883 2.597 1.00 0.00 N ATOM 67 CA ASP A 8 -0.058 -18.789 1.706 1.00 0.00 C ATOM 68 C ASP A 8 -1.036 -17.724 2.194 1.00 0.00 C ATOM 69 O ASP A 8 -1.385 -16.804 1.455 1.00 0.00 O ATOM 70 CB ASP A 8 -0.765 -20.141 1.606 1.00 0.00 C ATOM 71 CG ASP A 8 0.091 -21.193 0.929 1.00 0.00 C ATOM 72 OD1 ASP A 8 1.214 -21.446 1.414 1.00 0.00 O ATOM 73 OD2 ASP A 8 -0.361 -21.763 -0.087 1.00 0.00 O ATOM 0 H ASP A 8 0.964 -19.518 3.385 1.00 0.00 H new ATOM 0 HA ASP A 8 0.301 -18.503 0.718 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.032 -20.483 2.606 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.695 -20.021 1.051 1.00 0.00 H new ATOM 78 N GLU A 9 -1.476 -17.858 3.441 1.00 0.00 N ATOM 79 CA GLU A 9 -2.415 -16.908 4.025 1.00 0.00 C ATOM 80 C GLU A 9 -1.993 -15.472 3.728 1.00 0.00 C ATOM 81 O GLU A 9 -2.821 -14.627 3.392 1.00 0.00 O ATOM 82 CB GLU A 9 -2.515 -17.119 5.538 1.00 0.00 C ATOM 83 CG GLU A 9 -3.344 -18.331 5.930 1.00 0.00 C ATOM 84 CD GLU A 9 -4.788 -18.219 5.480 1.00 0.00 C ATOM 85 OE1 GLU A 9 -5.070 -18.536 4.306 1.00 0.00 O ATOM 86 OE2 GLU A 9 -5.636 -17.816 6.304 1.00 0.00 O ATOM 0 H GLU A 9 -1.197 -18.615 4.066 1.00 0.00 H new ATOM 0 HA GLU A 9 -3.393 -17.081 3.576 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.511 -17.228 5.948 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -2.950 -16.229 5.993 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.900 -19.227 5.495 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.313 -18.453 7.013 1.00 0.00 H new ATOM 93 N GLY A 10 -0.697 -15.204 3.856 1.00 0.00 N ATOM 94 CA GLY A 10 -0.186 -13.870 3.598 1.00 0.00 C ATOM 95 C GLY A 10 -0.328 -13.466 2.144 1.00 0.00 C ATOM 96 O GLY A 10 0.629 -13.548 1.374 1.00 0.00 O ATOM 0 H GLY A 10 0.008 -15.887 4.134 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.717 -13.153 4.225 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.865 -13.825 3.883 1.00 0.00 H new ATOM 100 N TYR A 11 -1.525 -13.029 1.768 1.00 0.00 N ATOM 101 CA TYR A 11 -1.789 -12.614 0.395 1.00 0.00 C ATOM 102 C TYR A 11 -2.879 -11.548 0.349 1.00 0.00 C ATOM 103 O TYR A 11 -3.902 -11.660 1.025 1.00 0.00 O ATOM 104 CB TYR A 11 -2.202 -13.818 -0.453 1.00 0.00 C ATOM 105 CG TYR A 11 -3.645 -14.228 -0.260 1.00 0.00 C ATOM 106 CD1 TYR A 11 -4.001 -15.151 0.716 1.00 0.00 C ATOM 107 CD2 TYR A 11 -4.652 -13.695 -1.055 1.00 0.00 C ATOM 108 CE1 TYR A 11 -5.317 -15.529 0.895 1.00 0.00 C ATOM 109 CE2 TYR A 11 -5.971 -14.066 -0.882 1.00 0.00 C ATOM 110 CZ TYR A 11 -6.299 -14.984 0.094 1.00 0.00 C ATOM 111 OH TYR A 11 -7.611 -15.357 0.269 1.00 0.00 O ATOM 0 H TYR A 11 -2.327 -12.953 2.394 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.872 -12.188 -0.012 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.037 -13.585 -1.505 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.557 -14.662 -0.209 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -3.235 -15.580 1.345 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -4.399 -12.978 -1.822 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.576 -16.248 1.658 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.741 -13.640 -1.507 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.175 -14.880 -0.375 1.00 0.00 H new ATOM 121 N TRP A 12 -2.653 -10.514 -0.454 1.00 0.00 N ATOM 122 CA TRP A 12 -3.615 -9.427 -0.590 1.00 0.00 C ATOM 123 C TRP A 12 -4.460 -9.602 -1.847 1.00 0.00 C ATOM 124 O TRP A 12 -3.936 -9.890 -2.923 1.00 0.00 O ATOM 125 CB TRP A 12 -2.891 -8.080 -0.631 1.00 0.00 C ATOM 126 CG TRP A 12 -2.007 -7.917 -1.830 1.00 0.00 C ATOM 127 CD1 TRP A 12 -0.738 -8.398 -1.984 1.00 0.00 C ATOM 128 CD2 TRP A 12 -2.325 -7.222 -3.041 1.00 0.00 C ATOM 129 NE1 TRP A 12 -0.249 -8.045 -3.218 1.00 0.00 N ATOM 130 CE2 TRP A 12 -1.203 -7.324 -3.886 1.00 0.00 C ATOM 131 CE3 TRP A 12 -3.449 -6.527 -3.494 1.00 0.00 C ATOM 132 CZ2 TRP A 12 -1.174 -6.755 -5.156 1.00 0.00 C ATOM 133 CZ3 TRP A 12 -3.419 -5.962 -4.755 1.00 0.00 C ATOM 134 CH2 TRP A 12 -2.288 -6.079 -5.574 1.00 0.00 C ATOM 0 H TRP A 12 -1.812 -10.406 -1.021 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.276 -9.450 0.276 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -3.629 -7.278 -0.621 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -2.290 -7.971 0.272 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -0.199 -8.971 -1.245 1.00 0.00 H new ATOM 0 HE1 TRP A 12 0.675 -8.282 -3.579 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.326 -6.433 -2.870 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -0.303 -6.844 -5.789 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.282 -5.421 -5.115 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -2.296 -5.627 -6.555 1.00 0.00 H new ATOM 145 N ASP A 13 -5.769 -9.426 -1.704 1.00 0.00 N ATOM 146 CA ASP A 13 -6.687 -9.564 -2.829 1.00 0.00 C ATOM 147 C ASP A 13 -6.759 -8.269 -3.632 1.00 0.00 C ATOM 148 O ASP A 13 -6.416 -7.196 -3.133 1.00 0.00 O ATOM 149 CB ASP A 13 -8.081 -9.949 -2.333 1.00 0.00 C ATOM 150 CG ASP A 13 -8.634 -8.956 -1.329 1.00 0.00 C ATOM 151 OD1 ASP A 13 -8.950 -7.818 -1.734 1.00 0.00 O ATOM 152 OD2 ASP A 13 -8.752 -9.319 -0.140 1.00 0.00 O ATOM 0 H ASP A 13 -6.218 -9.187 -0.820 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.311 -10.354 -3.479 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.760 -10.018 -3.183 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.041 -10.938 -1.877 1.00 0.00 H new ATOM 157 N CYS A 14 -7.207 -8.376 -4.878 1.00 0.00 N ATOM 158 CA CYS A 14 -7.323 -7.215 -5.752 1.00 0.00 C ATOM 159 C CYS A 14 -8.773 -6.750 -5.849 1.00 0.00 C ATOM 160 O CYS A 14 -9.698 -7.493 -5.520 1.00 0.00 O ATOM 161 CB CYS A 14 -6.788 -7.545 -7.147 1.00 0.00 C ATOM 162 SG CYS A 14 -7.059 -6.229 -8.378 1.00 0.00 S ATOM 0 H CYS A 14 -7.496 -9.256 -5.306 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.729 -6.408 -5.323 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.719 -7.747 -7.076 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.263 -8.461 -7.499 1.00 0.00 H new ATOM 167 N SER A 15 -8.964 -5.515 -6.302 1.00 0.00 N ATOM 168 CA SER A 15 -10.301 -4.949 -6.439 1.00 0.00 C ATOM 169 C SER A 15 -10.653 -4.737 -7.908 1.00 0.00 C ATOM 170 O SER A 15 -11.816 -4.835 -8.300 1.00 0.00 O ATOM 171 CB SER A 15 -10.395 -3.622 -5.683 1.00 0.00 C ATOM 172 OG SER A 15 -10.709 -3.834 -4.318 1.00 0.00 O ATOM 0 H SER A 15 -8.210 -4.887 -6.580 1.00 0.00 H new ATOM 0 HA SER A 15 -11.014 -5.654 -6.011 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.449 -3.087 -5.763 1.00 0.00 H new ATOM 0 HB3 SER A 15 -11.157 -2.992 -6.141 1.00 0.00 H new ATOM 0 HG SER A 15 -10.762 -2.971 -3.857 1.00 0.00 H new ATOM 178 N VAL A 16 -9.640 -4.445 -8.717 1.00 0.00 N ATOM 179 CA VAL A 16 -9.840 -4.220 -10.144 1.00 0.00 C ATOM 180 C VAL A 16 -10.242 -5.508 -10.852 1.00 0.00 C ATOM 181 O VAL A 16 -11.354 -5.626 -11.368 1.00 0.00 O ATOM 182 CB VAL A 16 -8.570 -3.657 -10.807 1.00 0.00 C ATOM 183 CG1 VAL A 16 -8.713 -3.656 -12.322 1.00 0.00 C ATOM 184 CG2 VAL A 16 -8.275 -2.256 -10.291 1.00 0.00 C ATOM 0 H VAL A 16 -8.672 -4.359 -8.409 1.00 0.00 H new ATOM 0 HA VAL A 16 -10.644 -3.490 -10.240 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.730 -4.300 -10.545 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.805 -3.255 -12.773 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.872 -4.676 -12.673 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.564 -3.037 -12.607 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.374 -1.874 -10.771 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -9.114 -1.600 -10.520 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.125 -2.290 -9.212 1.00 0.00 H new ATOM 194 N CYS A 17 -9.330 -6.474 -10.874 1.00 0.00 N ATOM 195 CA CYS A 17 -9.588 -7.756 -11.520 1.00 0.00 C ATOM 196 C CYS A 17 -9.857 -8.842 -10.483 1.00 0.00 C ATOM 197 O CYS A 17 -10.137 -9.991 -10.828 1.00 0.00 O ATOM 198 CB CYS A 17 -8.401 -8.157 -12.397 1.00 0.00 C ATOM 199 SG CYS A 17 -6.877 -8.518 -11.467 1.00 0.00 S ATOM 0 H CYS A 17 -8.405 -6.394 -10.452 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.474 -7.648 -12.146 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.675 -9.036 -12.980 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.199 -7.354 -13.106 1.00 0.00 H new ATOM 204 N THR A 18 -9.771 -8.472 -9.209 1.00 0.00 N ATOM 205 CA THR A 18 -10.005 -9.413 -8.121 1.00 0.00 C ATOM 206 C THR A 18 -9.090 -10.627 -8.239 1.00 0.00 C ATOM 207 O THR A 18 -9.466 -11.739 -7.867 1.00 0.00 O ATOM 208 CB THR A 18 -11.469 -9.890 -8.095 1.00 0.00 C ATOM 209 OG1 THR A 18 -11.694 -10.840 -9.142 1.00 0.00 O ATOM 210 CG2 THR A 18 -12.423 -8.715 -8.256 1.00 0.00 C ATOM 0 H THR A 18 -9.541 -7.526 -8.905 1.00 0.00 H new ATOM 0 HA THR A 18 -9.787 -8.884 -7.193 1.00 0.00 H new ATOM 0 HB THR A 18 -11.657 -10.362 -7.131 1.00 0.00 H new ATOM 0 HG1 THR A 18 -10.989 -10.755 -9.818 1.00 0.00 H new ATOM 0 HG21 THR A 18 -13.451 -9.076 -8.235 1.00 0.00 H new ATOM 0 HG22 THR A 18 -12.270 -8.008 -7.441 1.00 0.00 H new ATOM 0 HG23 THR A 18 -12.232 -8.219 -9.208 1.00 0.00 H new ATOM 218 N PHE A 19 -7.886 -10.407 -8.757 1.00 0.00 N ATOM 219 CA PHE A 19 -6.917 -11.483 -8.924 1.00 0.00 C ATOM 220 C PHE A 19 -6.079 -11.661 -7.661 1.00 0.00 C ATOM 221 O PHE A 19 -5.679 -10.685 -7.026 1.00 0.00 O ATOM 222 CB PHE A 19 -6.005 -11.197 -10.119 1.00 0.00 C ATOM 223 CG PHE A 19 -5.023 -12.298 -10.401 1.00 0.00 C ATOM 224 CD1 PHE A 19 -5.400 -13.406 -11.143 1.00 0.00 C ATOM 225 CD2 PHE A 19 -3.724 -12.225 -9.925 1.00 0.00 C ATOM 226 CE1 PHE A 19 -4.499 -14.421 -11.404 1.00 0.00 C ATOM 227 CE2 PHE A 19 -2.818 -13.237 -10.183 1.00 0.00 C ATOM 228 CZ PHE A 19 -3.206 -14.336 -10.924 1.00 0.00 C ATOM 0 H PHE A 19 -7.558 -9.493 -9.068 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.466 -12.407 -9.108 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.620 -11.034 -11.004 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.459 -10.272 -9.936 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.409 -13.477 -11.521 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.415 -11.367 -9.346 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.805 -15.280 -11.983 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.808 -13.168 -9.806 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.500 -15.128 -11.128 1.00 0.00 H new ATOM 238 N ARG A 20 -5.817 -12.914 -7.303 1.00 0.00 N ATOM 239 CA ARG A 20 -5.029 -13.220 -6.116 1.00 0.00 C ATOM 240 C ARG A 20 -3.548 -12.946 -6.361 1.00 0.00 C ATOM 241 O ARG A 20 -2.944 -13.513 -7.271 1.00 0.00 O ATOM 242 CB ARG A 20 -5.228 -14.681 -5.708 1.00 0.00 C ATOM 243 CG ARG A 20 -4.411 -15.092 -4.494 1.00 0.00 C ATOM 244 CD ARG A 20 -4.786 -16.486 -4.016 1.00 0.00 C ATOM 245 NE ARG A 20 -6.197 -16.578 -3.652 1.00 0.00 N ATOM 246 CZ ARG A 20 -6.884 -17.715 -3.656 1.00 0.00 C ATOM 247 NH1 ARG A 20 -6.292 -18.850 -4.002 1.00 0.00 N ATOM 248 NH2 ARG A 20 -8.165 -17.719 -3.312 1.00 0.00 N ATOM 0 H ARG A 20 -6.139 -13.733 -7.818 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.371 -12.574 -5.307 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.284 -14.850 -5.498 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.963 -15.323 -6.548 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.350 -15.064 -4.742 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.569 -14.375 -3.688 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.566 -17.210 -4.801 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.172 -16.752 -3.156 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.682 -15.723 -3.380 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.307 -18.851 -4.266 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.822 -19.722 -4.004 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.624 -16.848 -3.044 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.691 -18.593 -3.316 1.00 0.00 H new ATOM 262 N ASN A 21 -2.969 -12.073 -5.542 1.00 0.00 N ATOM 263 CA ASN A 21 -1.559 -11.724 -5.671 1.00 0.00 C ATOM 264 C ASN A 21 -0.804 -12.027 -4.381 1.00 0.00 C ATOM 265 O ASN A 21 -1.349 -11.897 -3.285 1.00 0.00 O ATOM 266 CB ASN A 21 -1.410 -10.243 -6.027 1.00 0.00 C ATOM 267 CG ASN A 21 -2.458 -9.778 -7.020 1.00 0.00 C ATOM 268 OD1 ASN A 21 -2.259 -9.858 -8.232 1.00 0.00 O ATOM 269 ND2 ASN A 21 -3.582 -9.290 -6.509 1.00 0.00 N ATOM 0 H ASN A 21 -3.454 -11.595 -4.783 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.132 -12.328 -6.471 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.483 -9.645 -5.119 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.417 -10.070 -6.443 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.324 -8.963 -7.128 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.704 -9.243 -5.497 1.00 0.00 H new ATOM 276 N SER A 22 0.455 -12.430 -4.520 1.00 0.00 N ATOM 277 CA SER A 22 1.286 -12.755 -3.366 1.00 0.00 C ATOM 278 C SER A 22 1.700 -11.490 -2.622 1.00 0.00 C ATOM 279 O SER A 22 1.872 -10.430 -3.224 1.00 0.00 O ATOM 280 CB SER A 22 2.528 -13.531 -3.808 1.00 0.00 C ATOM 281 OG SER A 22 3.124 -14.205 -2.713 1.00 0.00 O ATOM 0 H SER A 22 0.922 -12.539 -5.420 1.00 0.00 H new ATOM 0 HA SER A 22 0.700 -13.377 -2.690 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.255 -14.252 -4.578 1.00 0.00 H new ATOM 0 HB3 SER A 22 3.249 -12.846 -4.254 1.00 0.00 H new ATOM 0 HG SER A 22 3.915 -14.695 -3.022 1.00 0.00 H new ATOM 287 N ALA A 23 1.860 -11.609 -1.308 1.00 0.00 N ATOM 288 CA ALA A 23 2.256 -10.476 -0.481 1.00 0.00 C ATOM 289 C ALA A 23 3.468 -9.763 -1.070 1.00 0.00 C ATOM 290 O ALA A 23 3.456 -8.546 -1.249 1.00 0.00 O ATOM 291 CB ALA A 23 2.552 -10.937 0.939 1.00 0.00 C ATOM 0 H ALA A 23 1.721 -12.479 -0.793 1.00 0.00 H new ATOM 0 HA ALA A 23 1.427 -9.769 -0.457 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.847 -10.081 1.546 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.660 -11.395 1.366 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.362 -11.666 0.923 1.00 0.00 H new ATOM 297 N GLU A 24 4.512 -10.530 -1.369 1.00 0.00 N ATOM 298 CA GLU A 24 5.733 -9.969 -1.938 1.00 0.00 C ATOM 299 C GLU A 24 5.410 -8.998 -3.070 1.00 0.00 C ATOM 300 O GLU A 24 5.953 -7.896 -3.130 1.00 0.00 O ATOM 301 CB GLU A 24 6.642 -11.087 -2.453 1.00 0.00 C ATOM 302 CG GLU A 24 8.120 -10.738 -2.409 1.00 0.00 C ATOM 303 CD GLU A 24 8.522 -10.065 -1.111 1.00 0.00 C ATOM 304 OE1 GLU A 24 8.368 -8.830 -1.010 1.00 0.00 O ATOM 305 OE2 GLU A 24 8.992 -10.773 -0.195 1.00 0.00 O ATOM 0 H GLU A 24 4.537 -11.540 -1.227 1.00 0.00 H new ATOM 0 HA GLU A 24 6.252 -9.422 -1.151 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.471 -11.985 -1.859 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.364 -11.326 -3.480 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.708 -11.646 -2.540 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.359 -10.080 -3.244 1.00 0.00 H new ATOM 312 N ALA A 25 4.522 -9.418 -3.966 1.00 0.00 N ATOM 313 CA ALA A 25 4.125 -8.586 -5.095 1.00 0.00 C ATOM 314 C ALA A 25 3.532 -7.264 -4.621 1.00 0.00 C ATOM 315 O ALA A 25 2.459 -7.234 -4.018 1.00 0.00 O ATOM 316 CB ALA A 25 3.129 -9.329 -5.973 1.00 0.00 C ATOM 0 H ALA A 25 4.064 -10.329 -3.932 1.00 0.00 H new ATOM 0 HA ALA A 25 5.016 -8.364 -5.682 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.841 -8.696 -6.812 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.587 -10.244 -6.349 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.244 -9.580 -5.388 1.00 0.00 H new ATOM 322 N PHE A 26 4.236 -6.172 -4.898 1.00 0.00 N ATOM 323 CA PHE A 26 3.780 -4.846 -4.498 1.00 0.00 C ATOM 324 C PHE A 26 2.485 -4.477 -5.216 1.00 0.00 C ATOM 325 O PHE A 26 1.608 -3.827 -4.646 1.00 0.00 O ATOM 326 CB PHE A 26 4.857 -3.801 -4.797 1.00 0.00 C ATOM 327 CG PHE A 26 5.534 -4.000 -6.123 1.00 0.00 C ATOM 328 CD1 PHE A 26 4.972 -3.497 -7.285 1.00 0.00 C ATOM 329 CD2 PHE A 26 6.732 -4.690 -6.206 1.00 0.00 C ATOM 330 CE1 PHE A 26 5.593 -3.678 -8.507 1.00 0.00 C ATOM 331 CE2 PHE A 26 7.358 -4.874 -7.425 1.00 0.00 C ATOM 332 CZ PHE A 26 6.787 -4.368 -8.577 1.00 0.00 C ATOM 0 H PHE A 26 5.125 -6.179 -5.398 1.00 0.00 H new ATOM 0 HA PHE A 26 3.588 -4.864 -3.425 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.406 -2.809 -4.774 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.608 -3.828 -4.007 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.038 -2.957 -7.236 1.00 0.00 H new ATOM 0 HD2 PHE A 26 7.182 -5.089 -5.309 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.145 -3.280 -9.406 1.00 0.00 H new ATOM 0 HE2 PHE A 26 8.293 -5.413 -7.477 1.00 0.00 H new ATOM 0 HZ PHE A 26 7.274 -4.512 -9.530 1.00 0.00 H new ATOM 342 N LYS A 27 2.372 -4.897 -6.472 1.00 0.00 N ATOM 343 CA LYS A 27 1.185 -4.613 -7.270 1.00 0.00 C ATOM 344 C LYS A 27 0.577 -5.900 -7.819 1.00 0.00 C ATOM 345 O LYS A 27 1.231 -6.943 -7.850 1.00 0.00 O ATOM 346 CB LYS A 27 1.534 -3.669 -8.423 1.00 0.00 C ATOM 347 CG LYS A 27 2.302 -4.342 -9.548 1.00 0.00 C ATOM 348 CD LYS A 27 2.076 -3.638 -10.876 1.00 0.00 C ATOM 349 CE LYS A 27 3.058 -2.493 -11.074 1.00 0.00 C ATOM 350 NZ LYS A 27 2.539 -1.475 -12.028 1.00 0.00 N ATOM 0 H LYS A 27 3.088 -5.435 -6.959 1.00 0.00 H new ATOM 0 HA LYS A 27 0.451 -4.132 -6.624 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.614 -3.245 -8.825 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.125 -2.839 -8.036 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.366 -4.344 -9.313 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.991 -5.384 -9.630 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.181 -4.354 -11.691 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.056 -3.255 -10.917 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.262 -2.020 -10.114 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.005 -2.887 -11.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.237 -0.712 -12.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.368 -1.920 -12.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.648 -1.080 -11.664 1.00 0.00 H new ATOM 364 N CYS A 28 -0.676 -5.819 -8.252 1.00 0.00 N ATOM 365 CA CYS A 28 -1.372 -6.977 -8.800 1.00 0.00 C ATOM 366 C CYS A 28 -0.551 -7.631 -9.908 1.00 0.00 C ATOM 367 O CYS A 28 0.421 -7.055 -10.397 1.00 0.00 O ATOM 368 CB CYS A 28 -2.742 -6.565 -9.342 1.00 0.00 C ATOM 369 SG CYS A 28 -3.972 -7.908 -9.353 1.00 0.00 S ATOM 0 H CYS A 28 -1.231 -4.963 -8.234 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.509 -7.701 -7.997 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.126 -5.740 -8.741 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.621 -6.189 -10.358 1.00 0.00 H new ATOM 374 N MET A 29 -0.948 -8.837 -10.298 1.00 0.00 N ATOM 375 CA MET A 29 -0.250 -9.569 -11.348 1.00 0.00 C ATOM 376 C MET A 29 -1.087 -9.623 -12.622 1.00 0.00 C ATOM 377 O MET A 29 -0.552 -9.577 -13.730 1.00 0.00 O ATOM 378 CB MET A 29 0.077 -10.988 -10.880 1.00 0.00 C ATOM 379 CG MET A 29 1.300 -11.585 -11.558 1.00 0.00 C ATOM 380 SD MET A 29 0.956 -12.154 -13.234 1.00 0.00 S ATOM 381 CE MET A 29 2.533 -12.879 -13.676 1.00 0.00 C ATOM 0 H MET A 29 -1.750 -9.328 -9.903 1.00 0.00 H new ATOM 0 HA MET A 29 0.679 -9.043 -11.566 1.00 0.00 H new ATOM 0 HB2 MET A 29 0.238 -10.978 -9.802 1.00 0.00 H new ATOM 0 HB3 MET A 29 -0.783 -11.631 -11.068 1.00 0.00 H new ATOM 0 HG2 MET A 29 2.095 -10.839 -11.587 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.669 -12.421 -10.963 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.479 -13.276 -14.690 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.311 -12.117 -13.626 1.00 0.00 H new ATOM 0 HE3 MET A 29 2.770 -13.686 -12.982 1.00 0.00 H new ATOM 391 N MET A 30 -2.402 -9.719 -12.457 1.00 0.00 N ATOM 392 CA MET A 30 -3.313 -9.778 -13.595 1.00 0.00 C ATOM 393 C MET A 30 -3.475 -8.402 -14.233 1.00 0.00 C ATOM 394 O MET A 30 -3.102 -8.193 -15.388 1.00 0.00 O ATOM 395 CB MET A 30 -4.677 -10.314 -13.157 1.00 0.00 C ATOM 396 CG MET A 30 -5.836 -9.770 -13.977 1.00 0.00 C ATOM 397 SD MET A 30 -5.735 -10.235 -15.716 1.00 0.00 S ATOM 398 CE MET A 30 -5.911 -8.636 -16.505 1.00 0.00 C ATOM 0 H MET A 30 -2.861 -9.758 -11.547 1.00 0.00 H new ATOM 0 HA MET A 30 -2.886 -10.455 -14.335 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.671 -11.402 -13.229 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.836 -10.065 -12.108 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.774 -10.137 -13.561 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.855 -8.683 -13.896 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.770 -8.654 -17.176 1.00 0.00 H new ATOM 0 HE2 MET A 30 -6.060 -7.869 -15.745 1.00 0.00 H new ATOM 0 HE3 MET A 30 -5.010 -8.411 -17.075 1.00 0.00 H new ATOM 408 N CYS A 31 -4.035 -7.465 -13.474 1.00 0.00 N ATOM 409 CA CYS A 31 -4.248 -6.109 -13.965 1.00 0.00 C ATOM 410 C CYS A 31 -3.022 -5.238 -13.706 1.00 0.00 C ATOM 411 O CYS A 31 -2.812 -4.227 -14.377 1.00 0.00 O ATOM 412 CB CYS A 31 -5.477 -5.490 -13.297 1.00 0.00 C ATOM 413 SG CYS A 31 -5.227 -5.041 -11.549 1.00 0.00 S ATOM 0 H CYS A 31 -4.349 -7.621 -12.516 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.415 -6.161 -15.041 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.768 -4.598 -13.852 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.307 -6.193 -13.365 1.00 0.00 H new ATOM 418 N ASP A 32 -2.215 -5.638 -12.729 1.00 0.00 N ATOM 419 CA ASP A 32 -1.009 -4.895 -12.381 1.00 0.00 C ATOM 420 C ASP A 32 -1.361 -3.536 -11.786 1.00 0.00 C ATOM 421 O ASP A 32 -0.749 -2.522 -12.123 1.00 0.00 O ATOM 422 CB ASP A 32 -0.124 -4.712 -13.615 1.00 0.00 C ATOM 423 CG ASP A 32 0.108 -6.012 -14.360 1.00 0.00 C ATOM 424 OD1 ASP A 32 0.927 -6.829 -13.888 1.00 0.00 O ATOM 425 OD2 ASP A 32 -0.531 -6.214 -15.413 1.00 0.00 O ATOM 0 H ASP A 32 -2.374 -6.472 -12.164 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.462 -5.468 -11.633 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.587 -3.990 -14.287 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.836 -4.295 -13.311 1.00 0.00 H new ATOM 430 N VAL A 33 -2.351 -3.522 -10.899 1.00 0.00 N ATOM 431 CA VAL A 33 -2.784 -2.287 -10.256 1.00 0.00 C ATOM 432 C VAL A 33 -2.190 -2.157 -8.859 1.00 0.00 C ATOM 433 O VAL A 33 -2.267 -3.084 -8.052 1.00 0.00 O ATOM 434 CB VAL A 33 -4.320 -2.214 -10.159 1.00 0.00 C ATOM 435 CG1 VAL A 33 -4.831 -3.147 -9.072 1.00 0.00 C ATOM 436 CG2 VAL A 33 -4.769 -0.784 -9.899 1.00 0.00 C ATOM 0 H VAL A 33 -2.868 -4.352 -10.609 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.427 -1.465 -10.876 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.743 -2.537 -11.110 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.918 -3.082 -9.018 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.540 -4.171 -9.305 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.402 -2.857 -8.113 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -5.856 -0.750 -9.833 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.338 -0.432 -8.962 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.435 -0.144 -10.715 1.00 0.00 H new ATOM 446 N ARG A 34 -1.598 -1.000 -8.578 1.00 0.00 N ATOM 447 CA ARG A 34 -0.990 -0.749 -7.277 1.00 0.00 C ATOM 448 C ARG A 34 -2.011 -0.924 -6.157 1.00 0.00 C ATOM 449 O ARG A 34 -3.173 -0.541 -6.296 1.00 0.00 O ATOM 450 CB ARG A 34 -0.401 0.662 -7.230 1.00 0.00 C ATOM 451 CG ARG A 34 0.418 0.939 -5.980 1.00 0.00 C ATOM 452 CD ARG A 34 0.413 2.418 -5.627 1.00 0.00 C ATOM 453 NE ARG A 34 -0.861 2.838 -5.050 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.991 3.882 -4.238 1.00 0.00 C ATOM 455 NH1 ARG A 34 0.069 4.607 -3.910 1.00 0.00 N ATOM 456 NH2 ARG A 34 -2.184 4.202 -3.753 1.00 0.00 N ATOM 0 H ARG A 34 -1.527 -0.222 -9.234 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.190 -1.474 -7.131 1.00 0.00 H new ATOM 0 HB2 ARG A 34 0.228 0.813 -8.107 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -1.212 1.387 -7.291 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.017 0.363 -5.146 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.444 0.604 -6.134 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.217 2.625 -4.920 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.617 3.005 -6.522 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.696 2.301 -5.283 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.988 4.364 -4.281 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.034 5.408 -3.287 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.002 3.647 -4.003 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.283 5.003 -3.130 1.00 0.00 H new ATOM 470 N LYS A 35 -1.569 -1.505 -5.047 1.00 0.00 N ATOM 471 CA LYS A 35 -2.443 -1.730 -3.901 1.00 0.00 C ATOM 472 C LYS A 35 -2.185 -0.698 -2.808 1.00 0.00 C ATOM 473 O LYS A 35 -1.046 -0.293 -2.580 1.00 0.00 O ATOM 474 CB LYS A 35 -2.235 -3.140 -3.345 1.00 0.00 C ATOM 475 CG LYS A 35 -1.101 -3.236 -2.338 1.00 0.00 C ATOM 476 CD LYS A 35 -1.288 -4.415 -1.398 1.00 0.00 C ATOM 477 CE LYS A 35 0.048 -5.005 -0.972 1.00 0.00 C ATOM 478 NZ LYS A 35 0.660 -4.241 0.149 1.00 0.00 N ATOM 0 H LYS A 35 -0.611 -1.829 -4.916 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.475 -1.626 -4.237 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.158 -3.475 -2.873 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.034 -3.822 -4.172 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.152 -3.337 -2.865 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -1.048 -2.314 -1.760 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.843 -4.094 -0.516 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -1.886 -5.182 -1.890 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.093 -6.043 -0.670 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.730 -5.011 -1.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.569 -4.675 0.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.819 -3.257 -0.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.021 -4.257 0.969 1.00 0.00 H new ATOM 492 N GLY A 36 -3.251 -0.276 -2.134 1.00 0.00 N ATOM 493 CA GLY A 36 -3.117 0.704 -1.073 1.00 0.00 C ATOM 494 C GLY A 36 -3.111 0.070 0.304 1.00 0.00 C ATOM 495 O GLY A 36 -2.973 -1.146 0.436 1.00 0.00 O ATOM 0 H GLY A 36 -4.205 -0.596 -2.304 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.193 1.265 -1.215 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -3.937 1.419 -1.137 1.00 0.00 H new ATOM 499 N THR A 37 -3.260 0.897 1.335 1.00 0.00 N ATOM 500 CA THR A 37 -3.268 0.411 2.709 1.00 0.00 C ATOM 501 C THR A 37 -2.013 -0.400 3.013 1.00 0.00 C ATOM 502 O THR A 37 -2.076 -1.428 3.687 1.00 0.00 O ATOM 503 CB THR A 37 -4.508 -0.458 2.990 1.00 0.00 C ATOM 504 OG1 THR A 37 -5.689 0.213 2.538 1.00 0.00 O ATOM 505 CG2 THR A 37 -4.629 -0.763 4.476 1.00 0.00 C ATOM 0 H THR A 37 -3.377 1.906 1.244 1.00 0.00 H new ATOM 0 HA THR A 37 -3.295 1.289 3.355 1.00 0.00 H new ATOM 0 HB THR A 37 -4.396 -1.398 2.450 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.473 -0.347 2.719 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.512 -1.378 4.651 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.741 -1.300 4.811 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.721 0.170 5.033 1.00 0.00 H new ATOM 513 N SER A 38 -0.875 0.068 2.511 1.00 0.00 N ATOM 514 CA SER A 38 0.394 -0.616 2.727 1.00 0.00 C ATOM 515 C SER A 38 0.801 -0.556 4.196 1.00 0.00 C ATOM 516 O SER A 38 1.039 -1.585 4.829 1.00 0.00 O ATOM 517 CB SER A 38 1.488 0.007 1.857 1.00 0.00 C ATOM 518 OG SER A 38 1.437 -0.498 0.534 1.00 0.00 O ATOM 0 H SER A 38 -0.806 0.918 1.952 1.00 0.00 H new ATOM 0 HA SER A 38 0.267 -1.661 2.446 1.00 0.00 H new ATOM 0 HB2 SER A 38 1.371 1.091 1.841 1.00 0.00 H new ATOM 0 HB3 SER A 38 2.466 -0.202 2.292 1.00 0.00 H new ATOM 0 HG SER A 38 2.145 -0.083 -0.002 1.00 0.00 H new ATOM 524 N THR A 39 0.879 0.658 4.733 1.00 0.00 N ATOM 525 CA THR A 39 1.258 0.854 6.127 1.00 0.00 C ATOM 526 C THR A 39 0.340 0.074 7.061 1.00 0.00 C ATOM 527 O THR A 39 -0.722 -0.397 6.653 1.00 0.00 O ATOM 528 CB THR A 39 1.221 2.344 6.514 1.00 0.00 C ATOM 529 OG1 THR A 39 -0.108 2.856 6.365 1.00 0.00 O ATOM 530 CG2 THR A 39 2.180 3.151 5.653 1.00 0.00 C ATOM 0 H THR A 39 0.685 1.520 4.224 1.00 0.00 H new ATOM 0 HA THR A 39 2.278 0.484 6.233 1.00 0.00 H new ATOM 0 HB THR A 39 1.530 2.434 7.555 1.00 0.00 H new ATOM 0 HG1 THR A 39 -0.123 3.804 6.615 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.136 4.200 5.945 1.00 0.00 H new ATOM 0 HG22 THR A 39 3.195 2.778 5.791 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.897 3.054 4.605 1.00 0.00 H new ATOM 538 N ARG A 40 0.755 -0.057 8.317 1.00 0.00 N ATOM 539 CA ARG A 40 -0.031 -0.781 9.309 1.00 0.00 C ATOM 540 C ARG A 40 -0.253 0.073 10.554 1.00 0.00 C ATOM 541 O ARG A 40 0.695 0.420 11.259 1.00 0.00 O ATOM 542 CB ARG A 40 0.668 -2.087 9.691 1.00 0.00 C ATOM 543 CG ARG A 40 0.266 -3.268 8.823 1.00 0.00 C ATOM 544 CD ARG A 40 -0.968 -3.968 9.370 1.00 0.00 C ATOM 545 NE ARG A 40 -1.148 -5.295 8.788 1.00 0.00 N ATOM 546 CZ ARG A 40 -1.820 -6.274 9.384 1.00 0.00 C ATOM 547 NH1 ARG A 40 -2.373 -6.075 10.573 1.00 0.00 N ATOM 548 NH2 ARG A 40 -1.941 -7.455 8.791 1.00 0.00 N ATOM 0 H ARG A 40 1.630 0.328 8.671 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.001 -1.012 8.869 1.00 0.00 H new ATOM 0 HB2 ARG A 40 1.747 -1.946 9.621 1.00 0.00 H new ATOM 0 HB3 ARG A 40 0.443 -2.319 10.732 1.00 0.00 H new ATOM 0 HG2 ARG A 40 0.070 -2.924 7.807 1.00 0.00 H new ATOM 0 HG3 ARG A 40 1.092 -3.977 8.766 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -0.885 -4.056 10.453 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -1.850 -3.360 9.166 1.00 0.00 H new ATOM 0 HE ARG A 40 -0.735 -5.481 7.874 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -2.283 -5.169 11.032 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -2.888 -6.828 11.028 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -1.518 -7.612 7.876 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -2.457 -8.206 9.250 1.00 0.00 H new ATOM 562 N LYS A 41 -1.511 0.408 10.819 1.00 0.00 N ATOM 563 CA LYS A 41 -1.858 1.220 11.979 1.00 0.00 C ATOM 564 C LYS A 41 -2.435 0.355 13.096 1.00 0.00 C ATOM 565 O LYS A 41 -3.171 -0.601 12.855 1.00 0.00 O ATOM 566 CB LYS A 41 -2.866 2.303 11.586 1.00 0.00 C ATOM 567 CG LYS A 41 -2.383 3.204 10.463 1.00 0.00 C ATOM 568 CD LYS A 41 -3.040 4.573 10.525 1.00 0.00 C ATOM 569 CE LYS A 41 -2.852 5.341 9.226 1.00 0.00 C ATOM 570 NZ LYS A 41 -1.507 5.975 9.146 1.00 0.00 N ATOM 0 H LYS A 41 -2.307 0.130 10.246 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.947 1.695 12.344 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.799 1.827 11.283 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -3.089 2.914 12.460 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.301 3.316 10.525 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.601 2.738 9.502 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -4.104 4.458 10.730 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.616 5.144 11.351 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -2.985 4.665 8.382 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -3.621 6.109 9.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -1.418 6.489 8.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -1.389 6.640 9.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -0.773 5.240 9.199 1.00 0.00 H new ATOM 584 N PRO A 42 -2.095 0.699 14.347 1.00 0.00 N ATOM 585 CA PRO A 42 -2.570 -0.032 15.525 1.00 0.00 C ATOM 586 C PRO A 42 -4.062 0.169 15.771 1.00 0.00 C ATOM 587 O PRO A 42 -4.701 -0.629 16.455 1.00 0.00 O ATOM 588 CB PRO A 42 -1.754 0.571 16.671 1.00 0.00 C ATOM 589 CG PRO A 42 -1.391 1.937 16.198 1.00 0.00 C ATOM 590 CD PRO A 42 -1.222 1.828 14.708 1.00 0.00 C ATOM 0 HA PRO A 42 -2.443 -1.109 15.413 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -2.335 0.612 17.592 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -0.866 -0.025 16.881 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -2.169 2.657 16.451 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -0.472 2.282 16.671 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -1.522 2.745 14.202 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -0.184 1.637 14.434 1.00 0.00 H new ATOM 598 N ARG A 43 -4.610 1.241 15.207 1.00 0.00 N ATOM 599 CA ARG A 43 -6.026 1.547 15.365 1.00 0.00 C ATOM 600 C ARG A 43 -6.515 2.456 14.241 1.00 0.00 C ATOM 601 O ARG A 43 -5.996 3.551 14.024 1.00 0.00 O ATOM 602 CB ARG A 43 -6.277 2.214 16.719 1.00 0.00 C ATOM 603 CG ARG A 43 -7.729 2.156 17.167 1.00 0.00 C ATOM 604 CD ARG A 43 -7.900 2.703 18.575 1.00 0.00 C ATOM 605 NE ARG A 43 -7.127 1.944 19.555 1.00 0.00 N ATOM 606 CZ ARG A 43 -7.432 1.886 20.846 1.00 0.00 C ATOM 607 NH1 ARG A 43 -8.488 2.538 21.311 1.00 0.00 N ATOM 608 NH2 ARG A 43 -6.679 1.174 21.676 1.00 0.00 N ATOM 0 H ARG A 43 -4.094 1.912 14.637 1.00 0.00 H new ATOM 0 HA ARG A 43 -6.581 0.610 15.319 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -5.654 1.733 17.473 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -5.964 3.257 16.665 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -8.347 2.728 16.476 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -8.081 1.125 17.131 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -7.589 3.747 18.598 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -8.955 2.678 18.848 1.00 0.00 H new ATOM 0 HE ARG A 43 -6.308 1.430 19.230 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -9.069 3.086 20.677 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -8.720 2.492 22.303 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -5.865 0.671 21.322 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -6.914 1.130 22.668 1.00 0.00 H new ATOM 622 N PRO A 44 -7.538 1.992 13.508 1.00 0.00 N ATOM 623 CA PRO A 44 -8.119 2.746 12.393 1.00 0.00 C ATOM 624 C PRO A 44 -8.887 3.977 12.864 1.00 0.00 C ATOM 625 O PRO A 44 -10.109 3.941 13.006 1.00 0.00 O ATOM 626 CB PRO A 44 -9.070 1.740 11.741 1.00 0.00 C ATOM 627 CG PRO A 44 -9.424 0.790 12.833 1.00 0.00 C ATOM 628 CD PRO A 44 -8.206 0.695 13.710 1.00 0.00 C ATOM 0 HA PRO A 44 -7.354 3.129 11.718 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -9.957 2.234 11.343 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -8.591 1.225 10.908 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -10.285 1.148 13.398 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -9.691 -0.187 12.429 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -8.474 0.540 14.755 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -7.565 -0.137 13.419 1.00 0.00 H new ATOM 636 N VAL A 45 -8.162 5.065 13.105 1.00 0.00 N ATOM 637 CA VAL A 45 -8.776 6.307 13.559 1.00 0.00 C ATOM 638 C VAL A 45 -10.094 6.564 12.837 1.00 0.00 C ATOM 639 O VAL A 45 -11.075 6.989 13.448 1.00 0.00 O ATOM 640 CB VAL A 45 -7.839 7.509 13.338 1.00 0.00 C ATOM 641 CG1 VAL A 45 -6.579 7.367 14.179 1.00 0.00 C ATOM 642 CG2 VAL A 45 -7.492 7.650 11.863 1.00 0.00 C ATOM 0 H VAL A 45 -7.149 5.111 12.993 1.00 0.00 H new ATOM 0 HA VAL A 45 -8.966 6.195 14.627 1.00 0.00 H new ATOM 0 HB VAL A 45 -8.358 8.414 13.654 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -5.930 8.226 14.009 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -6.849 7.319 15.234 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -6.054 6.454 13.897 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -6.829 8.504 11.725 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -6.993 6.744 11.518 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -8.405 7.803 11.287 1.00 0.00 H new ATOM 652 N SER A 46 -10.109 6.304 11.534 1.00 0.00 N ATOM 653 CA SER A 46 -11.307 6.511 10.727 1.00 0.00 C ATOM 654 C SER A 46 -12.179 5.259 10.720 1.00 0.00 C ATOM 655 O SER A 46 -11.674 4.138 10.683 1.00 0.00 O ATOM 656 CB SER A 46 -10.923 6.887 9.295 1.00 0.00 C ATOM 657 OG SER A 46 -12.076 7.102 8.499 1.00 0.00 O ATOM 0 H SER A 46 -9.306 5.950 11.014 1.00 0.00 H new ATOM 0 HA SER A 46 -11.878 7.328 11.169 1.00 0.00 H new ATOM 0 HB2 SER A 46 -10.310 7.788 9.304 1.00 0.00 H new ATOM 0 HB3 SER A 46 -10.317 6.094 8.857 1.00 0.00 H new ATOM 0 HG SER A 46 -11.805 7.343 7.589 1.00 0.00 H new ATOM 663 N GLN A 47 -13.493 5.461 10.756 1.00 0.00 N ATOM 664 CA GLN A 47 -14.436 4.350 10.754 1.00 0.00 C ATOM 665 C GLN A 47 -14.236 3.468 9.526 1.00 0.00 C ATOM 666 O GLN A 47 -13.446 3.791 8.639 1.00 0.00 O ATOM 667 CB GLN A 47 -15.873 4.873 10.792 1.00 0.00 C ATOM 668 CG GLN A 47 -16.335 5.281 12.182 1.00 0.00 C ATOM 669 CD GLN A 47 -17.803 5.657 12.222 1.00 0.00 C ATOM 670 OE1 GLN A 47 -18.370 6.100 11.223 1.00 0.00 O ATOM 671 NE2 GLN A 47 -18.428 5.481 13.380 1.00 0.00 N ATOM 0 H GLN A 47 -13.927 6.383 10.787 1.00 0.00 H new ATOM 0 HA GLN A 47 -14.252 3.749 11.644 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -15.957 5.730 10.124 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -16.542 4.103 10.407 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -16.155 4.460 12.876 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -15.738 6.126 12.526 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -17.919 5.111 14.183 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -19.417 5.716 13.467 1.00 0.00 H new ATOM 680 N SER A 48 -14.957 2.352 9.481 1.00 0.00 N ATOM 681 CA SER A 48 -14.856 1.421 8.363 1.00 0.00 C ATOM 682 C SER A 48 -15.406 2.045 7.085 1.00 0.00 C ATOM 683 O SER A 48 -14.682 2.223 6.106 1.00 0.00 O ATOM 684 CB SER A 48 -15.611 0.128 8.679 1.00 0.00 C ATOM 685 OG SER A 48 -14.852 -0.710 9.533 1.00 0.00 O ATOM 0 H SER A 48 -15.617 2.071 10.206 1.00 0.00 H new ATOM 0 HA SER A 48 -13.802 1.190 8.209 1.00 0.00 H new ATOM 0 HB2 SER A 48 -16.564 0.366 9.151 1.00 0.00 H new ATOM 0 HB3 SER A 48 -15.837 -0.400 7.753 1.00 0.00 H new ATOM 0 HG SER A 48 -15.357 -1.529 9.721 1.00 0.00 H new ATOM 691 N GLY A 49 -16.694 2.376 7.101 1.00 0.00 N ATOM 692 CA GLY A 49 -17.321 2.976 5.938 1.00 0.00 C ATOM 693 C GLY A 49 -17.958 1.946 5.026 1.00 0.00 C ATOM 694 O GLY A 49 -17.647 0.757 5.085 1.00 0.00 O ATOM 0 H GLY A 49 -17.314 2.239 7.899 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -18.080 3.687 6.265 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -16.576 3.541 5.378 1.00 0.00 H new ATOM 698 N PRO A 50 -18.874 2.404 4.160 1.00 0.00 N ATOM 699 CA PRO A 50 -19.577 1.529 3.216 1.00 0.00 C ATOM 700 C PRO A 50 -18.659 1.004 2.118 1.00 0.00 C ATOM 701 O PRO A 50 -17.783 1.721 1.633 1.00 0.00 O ATOM 702 CB PRO A 50 -20.654 2.441 2.622 1.00 0.00 C ATOM 703 CG PRO A 50 -20.106 3.819 2.769 1.00 0.00 C ATOM 704 CD PRO A 50 -19.295 3.809 4.035 1.00 0.00 C ATOM 0 HA PRO A 50 -19.974 0.639 3.704 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -20.844 2.200 1.576 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -21.601 2.333 3.151 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -19.488 4.087 1.912 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -20.909 4.554 2.825 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -18.439 4.481 3.969 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -19.886 4.129 4.893 1.00 0.00 H new ATOM 712 N SER A 51 -18.864 -0.250 1.730 1.00 0.00 N ATOM 713 CA SER A 51 -18.052 -0.872 0.691 1.00 0.00 C ATOM 714 C SER A 51 -18.913 -1.733 -0.229 1.00 0.00 C ATOM 715 O SER A 51 -19.657 -2.599 0.230 1.00 0.00 O ATOM 716 CB SER A 51 -16.948 -1.724 1.320 1.00 0.00 C ATOM 717 OG SER A 51 -17.494 -2.807 2.053 1.00 0.00 O ATOM 0 H SER A 51 -19.586 -0.856 2.120 1.00 0.00 H new ATOM 0 HA SER A 51 -17.596 -0.080 0.097 1.00 0.00 H new ATOM 0 HB2 SER A 51 -16.289 -2.105 0.540 1.00 0.00 H new ATOM 0 HB3 SER A 51 -16.338 -1.106 1.979 1.00 0.00 H new ATOM 0 HG SER A 51 -18.347 -3.076 1.653 1.00 0.00 H new ATOM 723 N SER A 52 -18.804 -1.487 -1.530 1.00 0.00 N ATOM 724 CA SER A 52 -19.575 -2.236 -2.516 1.00 0.00 C ATOM 725 C SER A 52 -19.592 -3.723 -2.177 1.00 0.00 C ATOM 726 O SER A 52 -20.654 -4.321 -2.008 1.00 0.00 O ATOM 727 CB SER A 52 -18.993 -2.027 -3.916 1.00 0.00 C ATOM 728 OG SER A 52 -19.245 -0.713 -4.382 1.00 0.00 O ATOM 0 H SER A 52 -18.190 -0.775 -1.926 1.00 0.00 H new ATOM 0 HA SER A 52 -20.600 -1.865 -2.497 1.00 0.00 H new ATOM 0 HB2 SER A 52 -17.919 -2.210 -3.898 1.00 0.00 H new ATOM 0 HB3 SER A 52 -19.428 -2.750 -4.606 1.00 0.00 H new ATOM 0 HG SER A 52 -18.862 -0.604 -5.277 1.00 0.00 H new ATOM 734 N GLY A 53 -18.405 -4.315 -2.079 1.00 0.00 N ATOM 735 CA GLY A 53 -18.305 -5.727 -1.760 1.00 0.00 C ATOM 736 C GLY A 53 -16.986 -6.329 -2.203 1.00 0.00 C ATOM 737 O GLY A 53 -16.956 -7.504 -2.567 1.00 0.00 O ATOM 0 H GLY A 53 -17.512 -3.842 -2.215 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -18.420 -5.862 -0.685 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -19.125 -6.263 -2.238 1.00 0.00 H new TER 741 GLY A 53 HETATM 742 ZN ZN A 201 -5.874 -6.890 -10.291 1.00 0.00 ZN