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 Set 1.1: A 1 ASP N :NH3+ -125:sc= 1.85 (180deg=0.187) USER MOD Set 1.2: A 44 THR OG1 : rot 34:sc= 0.0894 USER MOD Set 2.1: A 2 LYS NZ :NH3+ -120:sc= 1.08 (180deg=0) USER MOD Set 2.2: A 27 TYR OH : rot 179:sc= 0.568 USER MOD Single : A 6 SER OG : rot 52:sc= 0.953 USER MOD Single : A 13 ASN : amide:sc= 0.299 X(o=0.3,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 126:sc= 0.558 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN :FLIP amide:sc= -1.61 F(o=-3.5!,f=-1.6) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00668) USER MOD Single : A 31 HIS : no HD1:sc= -2.6 K(o=-2.6,f=-3.8!) USER MOD Single : A 34 SER OG : rot -17:sc= 0.775! USER MOD Single : A 37 ASN : amide:sc= -0.114 X(o=-0.11,f=-0.077) USER MOD Single : A 39 ASN : amide:sc= -0.0222 K(o=-0.022,f=-0.76) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.450 1.285 -2.164 1.00 0.00 N ATOM 2 CA ASP A 1 0.918 1.254 -2.746 1.00 0.00 C ATOM 3 C ASP A 1 1.596 -0.072 -2.349 1.00 0.00 C ATOM 4 O ASP A 1 1.181 -0.694 -1.388 1.00 0.00 O ATOM 5 CB ASP A 1 1.730 2.449 -2.199 1.00 0.00 C ATOM 6 CG ASP A 1 1.689 2.420 -0.687 1.00 0.00 C ATOM 7 OD1 ASP A 1 0.600 2.665 -0.197 1.00 0.00 O ATOM 8 OD2 ASP A 1 2.738 2.144 -0.139 1.00 0.00 O ATOM 0 H1 ASP A 1 -1.145 1.452 -2.919 1.00 0.00 H new ATOM 0 H2 ASP A 1 -0.652 0.375 -1.703 1.00 0.00 H new ATOM 0 H3 ASP A 1 -0.511 2.050 -1.462 1.00 0.00 H new ATOM 0 HA ASP A 1 0.869 1.325 -3.833 1.00 0.00 H new ATOM 0 HB2 ASP A 1 2.761 2.396 -2.549 1.00 0.00 H new ATOM 0 HB3 ASP A 1 1.316 3.387 -2.569 1.00 0.00 H new ATOM 15 N LYS A 2 2.606 -0.474 -3.085 1.00 0.00 N ATOM 16 CA LYS A 2 3.296 -1.762 -2.735 1.00 0.00 C ATOM 17 C LYS A 2 4.778 -1.726 -3.137 1.00 0.00 C ATOM 18 O LYS A 2 5.139 -1.141 -4.135 1.00 0.00 O ATOM 19 CB LYS A 2 2.504 -2.876 -3.436 1.00 0.00 C ATOM 20 CG LYS A 2 2.918 -4.289 -2.916 1.00 0.00 C ATOM 21 CD LYS A 2 1.757 -5.305 -3.141 1.00 0.00 C ATOM 22 CE LYS A 2 1.220 -5.178 -4.573 1.00 0.00 C ATOM 23 NZ LYS A 2 0.349 -6.325 -4.944 1.00 0.00 N ATOM 0 H LYS A 2 2.978 0.020 -3.896 1.00 0.00 H new ATOM 0 HA LYS A 2 3.307 -1.938 -1.659 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.437 -2.725 -3.270 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.671 -2.820 -4.512 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.814 -4.628 -3.436 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.165 -4.237 -1.856 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.112 -6.321 -2.965 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.956 -5.119 -2.425 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.657 -4.249 -4.668 1.00 0.00 H new ATOM 0 HE3 LYS A 2 2.056 -5.117 -5.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.754 -6.817 -5.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.284 -6.985 -4.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -0.601 -5.976 -5.183 1.00 0.00 H new ATOM 37 N LEU A 3 5.613 -2.365 -2.365 1.00 0.00 N ATOM 38 CA LEU A 3 7.083 -2.380 -2.661 1.00 0.00 C ATOM 39 C LEU A 3 7.422 -3.439 -3.714 1.00 0.00 C ATOM 40 O LEU A 3 7.038 -4.586 -3.574 1.00 0.00 O ATOM 41 CB LEU A 3 7.805 -2.681 -1.328 1.00 0.00 C ATOM 42 CG LEU A 3 9.326 -2.397 -1.397 1.00 0.00 C ATOM 43 CD1 LEU A 3 9.578 -0.914 -1.277 1.00 0.00 C ATOM 44 CD2 LEU A 3 10.007 -3.111 -0.254 1.00 0.00 C ATOM 0 H LEU A 3 5.341 -2.885 -1.531 1.00 0.00 H new ATOM 0 HA LEU A 3 7.402 -1.421 -3.068 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.362 -2.078 -0.535 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.646 -3.726 -1.061 1.00 0.00 H new ATOM 0 HG LEU A 3 9.720 -2.750 -2.350 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.650 -0.722 -1.326 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.078 -0.393 -2.093 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.188 -0.555 -0.325 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.079 -2.919 -0.292 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.606 -2.748 0.692 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.828 -4.183 -0.336 1.00 0.00 H new ATOM 56 N ILE A 4 8.129 -3.035 -4.735 1.00 0.00 N ATOM 57 CA ILE A 4 8.504 -4.024 -5.803 1.00 0.00 C ATOM 58 C ILE A 4 10.035 -4.102 -5.968 1.00 0.00 C ATOM 59 O ILE A 4 10.522 -4.800 -6.835 1.00 0.00 O ATOM 60 CB ILE A 4 7.811 -3.601 -7.129 1.00 0.00 C ATOM 61 CG1 ILE A 4 8.339 -2.231 -7.602 1.00 0.00 C ATOM 62 CG2 ILE A 4 6.306 -3.576 -6.979 1.00 0.00 C ATOM 63 CD1 ILE A 4 9.125 -2.494 -8.861 1.00 0.00 C ATOM 0 H ILE A 4 8.461 -2.082 -4.881 1.00 0.00 H new ATOM 0 HA ILE A 4 8.166 -5.021 -5.520 1.00 0.00 H new ATOM 0 HB ILE A 4 8.054 -4.345 -7.888 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.516 -1.542 -7.794 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.968 -1.772 -6.839 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.851 -3.277 -7.923 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.951 -4.569 -6.704 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.030 -2.864 -6.201 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.525 -1.555 -9.243 1.00 0.00 H new ATOM 0 HD12 ILE A 4 9.947 -3.176 -8.641 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.472 -2.942 -9.610 1.00 0.00 H new ATOM 75 N GLY A 5 10.761 -3.402 -5.134 1.00 0.00 N ATOM 76 CA GLY A 5 12.260 -3.426 -5.230 1.00 0.00 C ATOM 77 C GLY A 5 12.865 -2.346 -4.331 1.00 0.00 C ATOM 78 O GLY A 5 12.155 -1.627 -3.648 1.00 0.00 O ATOM 0 H GLY A 5 10.385 -2.814 -4.390 1.00 0.00 H new ATOM 0 HA2 GLY A 5 12.635 -4.406 -4.936 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.568 -3.264 -6.263 1.00 0.00 H new ATOM 82 N SER A 6 14.163 -2.237 -4.363 1.00 0.00 N ATOM 83 CA SER A 6 14.868 -1.223 -3.508 1.00 0.00 C ATOM 84 C SER A 6 15.213 0.012 -4.350 1.00 0.00 C ATOM 85 O SER A 6 14.784 0.136 -5.480 1.00 0.00 O ATOM 86 CB SER A 6 16.151 -1.919 -2.941 1.00 0.00 C ATOM 87 OG SER A 6 16.933 -0.953 -2.250 1.00 0.00 O ATOM 0 H SER A 6 14.776 -2.807 -4.946 1.00 0.00 H new ATOM 0 HA SER A 6 14.242 -0.880 -2.684 1.00 0.00 H new ATOM 0 HB2 SER A 6 15.873 -2.730 -2.268 1.00 0.00 H new ATOM 0 HB3 SER A 6 16.729 -2.362 -3.752 1.00 0.00 H new ATOM 0 HG SER A 6 16.373 -0.486 -1.595 1.00 0.00 H new ATOM 93 N CYS A 7 15.979 0.898 -3.780 1.00 0.00 N ATOM 94 CA CYS A 7 16.389 2.137 -4.494 1.00 0.00 C ATOM 95 C CYS A 7 17.818 2.551 -4.059 1.00 0.00 C ATOM 96 O CYS A 7 18.232 3.668 -4.263 1.00 0.00 O ATOM 97 CB CYS A 7 15.349 3.257 -4.187 1.00 0.00 C ATOM 98 SG CYS A 7 15.544 4.812 -5.090 1.00 0.00 S ATOM 0 H CYS A 7 16.345 0.814 -2.832 1.00 0.00 H new ATOM 0 HA CYS A 7 16.412 1.965 -5.570 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.354 2.864 -4.396 1.00 0.00 H new ATOM 0 HB3 CYS A 7 15.388 3.475 -3.120 1.00 0.00 H new ATOM 103 N VAL A 8 18.544 1.632 -3.478 1.00 0.00 N ATOM 104 CA VAL A 8 19.945 1.938 -3.020 1.00 0.00 C ATOM 105 C VAL A 8 20.928 2.084 -4.198 1.00 0.00 C ATOM 106 O VAL A 8 21.960 2.710 -4.072 1.00 0.00 O ATOM 107 CB VAL A 8 20.355 0.777 -2.067 1.00 0.00 C ATOM 108 CG1 VAL A 8 21.822 0.816 -1.709 1.00 0.00 C ATOM 109 CG2 VAL A 8 19.530 0.881 -0.806 1.00 0.00 C ATOM 0 H VAL A 8 18.232 0.678 -3.298 1.00 0.00 H new ATOM 0 HA VAL A 8 19.978 2.899 -2.506 1.00 0.00 H new ATOM 0 HB VAL A 8 20.174 -0.166 -2.583 1.00 0.00 H new ATOM 0 HG11 VAL A 8 22.056 -0.014 -1.043 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.420 0.733 -2.616 1.00 0.00 H new ATOM 0 HG13 VAL A 8 22.050 1.757 -1.209 1.00 0.00 H new ATOM 0 HG21 VAL A 8 19.803 0.075 -0.125 1.00 0.00 H new ATOM 0 HG22 VAL A 8 19.719 1.841 -0.326 1.00 0.00 H new ATOM 0 HG23 VAL A 8 18.472 0.802 -1.056 1.00 0.00 H new ATOM 119 N TRP A 9 20.595 1.496 -5.315 1.00 0.00 N ATOM 120 CA TRP A 9 21.489 1.576 -6.526 1.00 0.00 C ATOM 121 C TRP A 9 22.804 0.835 -6.197 1.00 0.00 C ATOM 122 O TRP A 9 23.850 1.426 -6.021 1.00 0.00 O ATOM 123 CB TRP A 9 21.768 3.077 -6.868 1.00 0.00 C ATOM 124 CG TRP A 9 21.770 3.276 -8.392 1.00 0.00 C ATOM 125 CD1 TRP A 9 20.772 3.910 -9.066 1.00 0.00 C ATOM 126 CD2 TRP A 9 22.712 2.864 -9.274 1.00 0.00 C ATOM 127 NE1 TRP A 9 21.168 3.842 -10.320 1.00 0.00 N ATOM 128 CE2 TRP A 9 22.316 3.236 -10.554 1.00 0.00 C ATOM 129 CE3 TRP A 9 23.919 2.181 -9.111 1.00 0.00 C ATOM 130 CZ2 TRP A 9 23.101 2.936 -11.661 1.00 0.00 C ATOM 131 CZ3 TRP A 9 24.709 1.878 -10.216 1.00 0.00 C ATOM 132 CH2 TRP A 9 24.299 2.256 -11.492 1.00 0.00 C ATOM 0 H TRP A 9 19.739 0.958 -5.450 1.00 0.00 H new ATOM 0 HA TRP A 9 21.015 1.113 -7.392 1.00 0.00 H new ATOM 0 HB2 TRP A 9 21.008 3.710 -6.411 1.00 0.00 H new ATOM 0 HB3 TRP A 9 22.728 3.381 -6.452 1.00 0.00 H new ATOM 0 HD1 TRP A 9 19.874 4.359 -8.669 1.00 0.00 H new ATOM 0 HE1 TRP A 9 20.612 4.240 -11.077 1.00 0.00 H new ATOM 0 HE3 TRP A 9 24.241 1.887 -8.123 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 22.780 3.231 -12.649 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 25.641 1.349 -10.084 1.00 0.00 H new ATOM 0 HH2 TRP A 9 24.912 2.020 -12.349 1.00 0.00 H new ATOM 143 N GLY A 10 22.727 -0.466 -6.127 1.00 0.00 N ATOM 144 CA GLY A 10 23.941 -1.285 -5.805 1.00 0.00 C ATOM 145 C GLY A 10 23.508 -2.658 -5.288 1.00 0.00 C ATOM 146 O GLY A 10 24.199 -3.639 -5.468 1.00 0.00 O ATOM 0 H GLY A 10 21.874 -1.004 -6.279 1.00 0.00 H new ATOM 0 HA2 GLY A 10 24.562 -1.399 -6.693 1.00 0.00 H new ATOM 0 HA3 GLY A 10 24.547 -0.777 -5.055 1.00 0.00 H new ATOM 150 N ALA A 11 22.368 -2.702 -4.650 1.00 0.00 N ATOM 151 CA ALA A 11 21.845 -3.999 -4.105 1.00 0.00 C ATOM 152 C ALA A 11 21.349 -4.876 -5.272 1.00 0.00 C ATOM 153 O ALA A 11 21.142 -4.391 -6.368 1.00 0.00 O ATOM 154 CB ALA A 11 20.697 -3.692 -3.175 1.00 0.00 C ATOM 0 H ALA A 11 21.770 -1.893 -4.480 1.00 0.00 H new ATOM 0 HA ALA A 11 22.629 -4.532 -3.567 1.00 0.00 H new ATOM 0 HB1 ALA A 11 20.301 -4.622 -2.767 1.00 0.00 H new ATOM 0 HB2 ALA A 11 21.048 -3.058 -2.360 1.00 0.00 H new ATOM 0 HB3 ALA A 11 19.912 -3.174 -3.725 1.00 0.00 H new ATOM 160 N VAL A 12 21.127 -6.137 -5.020 1.00 0.00 N ATOM 161 CA VAL A 12 20.650 -7.050 -6.109 1.00 0.00 C ATOM 162 C VAL A 12 19.117 -6.968 -6.271 1.00 0.00 C ATOM 163 O VAL A 12 18.432 -7.964 -6.383 1.00 0.00 O ATOM 164 CB VAL A 12 21.155 -8.468 -5.700 1.00 0.00 C ATOM 165 CG1 VAL A 12 20.442 -8.954 -4.458 1.00 0.00 C ATOM 166 CG2 VAL A 12 21.024 -9.469 -6.824 1.00 0.00 C ATOM 0 H VAL A 12 21.254 -6.579 -4.109 1.00 0.00 H new ATOM 0 HA VAL A 12 21.040 -6.776 -7.089 1.00 0.00 H new ATOM 0 HB VAL A 12 22.218 -8.378 -5.477 1.00 0.00 H new ATOM 0 HG11 VAL A 12 20.810 -9.945 -4.191 1.00 0.00 H new ATOM 0 HG12 VAL A 12 20.631 -8.263 -3.636 1.00 0.00 H new ATOM 0 HG13 VAL A 12 19.370 -9.005 -4.650 1.00 0.00 H new ATOM 0 HG21 VAL A 12 21.388 -10.441 -6.490 1.00 0.00 H new ATOM 0 HG22 VAL A 12 19.977 -9.555 -7.115 1.00 0.00 H new ATOM 0 HG23 VAL A 12 21.612 -9.135 -7.679 1.00 0.00 H new ATOM 176 N ASN A 13 18.608 -5.764 -6.259 1.00 0.00 N ATOM 177 CA ASN A 13 17.126 -5.589 -6.417 1.00 0.00 C ATOM 178 C ASN A 13 16.748 -4.140 -6.758 1.00 0.00 C ATOM 179 O ASN A 13 15.628 -3.737 -6.495 1.00 0.00 O ATOM 180 CB ASN A 13 16.446 -6.021 -5.097 1.00 0.00 C ATOM 181 CG ASN A 13 15.255 -6.900 -5.419 1.00 0.00 C ATOM 182 OD1 ASN A 13 15.143 -8.029 -4.994 1.00 0.00 O ATOM 183 ND2 ASN A 13 14.332 -6.409 -6.179 1.00 0.00 N ATOM 0 H ASN A 13 19.142 -4.902 -6.148 1.00 0.00 H new ATOM 0 HA ASN A 13 16.786 -6.207 -7.248 1.00 0.00 H new ATOM 0 HB2 ASN A 13 17.154 -6.562 -4.469 1.00 0.00 H new ATOM 0 HB3 ASN A 13 16.125 -5.144 -4.534 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.515 -6.971 -6.418 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.420 -5.459 -6.540 1.00 0.00 H new ATOM 190 N TYR A 14 17.663 -3.384 -7.313 1.00 0.00 N ATOM 191 CA TYR A 14 17.321 -1.965 -7.653 1.00 0.00 C ATOM 192 C TYR A 14 16.506 -1.946 -8.944 1.00 0.00 C ATOM 193 O TYR A 14 16.783 -2.681 -9.869 1.00 0.00 O ATOM 194 CB TYR A 14 18.607 -1.167 -7.860 1.00 0.00 C ATOM 195 CG TYR A 14 18.317 0.298 -8.234 1.00 0.00 C ATOM 196 CD1 TYR A 14 17.979 1.226 -7.273 1.00 0.00 C ATOM 197 CD2 TYR A 14 18.387 0.703 -9.551 1.00 0.00 C ATOM 198 CE1 TYR A 14 17.711 2.542 -7.608 1.00 0.00 C ATOM 199 CE2 TYR A 14 18.121 2.013 -9.892 1.00 0.00 C ATOM 200 CZ TYR A 14 17.782 2.935 -8.927 1.00 0.00 C ATOM 201 OH TYR A 14 17.512 4.238 -9.286 1.00 0.00 O ATOM 0 H TYR A 14 18.613 -3.678 -7.542 1.00 0.00 H new ATOM 0 HA TYR A 14 16.744 -1.522 -6.841 1.00 0.00 H new ATOM 0 HB2 TYR A 14 19.205 -1.198 -6.949 1.00 0.00 H new ATOM 0 HB3 TYR A 14 19.201 -1.632 -8.647 1.00 0.00 H new ATOM 0 HD1 TYR A 14 17.922 0.921 -6.239 1.00 0.00 H new ATOM 0 HD2 TYR A 14 18.651 -0.009 -10.319 1.00 0.00 H new ATOM 0 HE1 TYR A 14 17.448 3.256 -6.841 1.00 0.00 H new ATOM 0 HE2 TYR A 14 18.179 2.319 -10.926 1.00 0.00 H new ATOM 0 HH TYR A 14 17.611 4.337 -10.256 1.00 0.00 H new ATOM 211 N THR A 15 15.526 -1.098 -8.984 1.00 0.00 N ATOM 212 CA THR A 15 14.639 -0.959 -10.170 1.00 0.00 C ATOM 213 C THR A 15 14.884 0.338 -10.927 1.00 0.00 C ATOM 214 O THR A 15 14.332 1.350 -10.543 1.00 0.00 O ATOM 215 CB THR A 15 13.217 -0.962 -9.690 1.00 0.00 C ATOM 216 OG1 THR A 15 13.235 -0.229 -8.462 1.00 0.00 O ATOM 217 CG2 THR A 15 12.796 -2.360 -9.336 1.00 0.00 C ATOM 0 H THR A 15 15.292 -0.470 -8.215 1.00 0.00 H new ATOM 0 HA THR A 15 14.847 -1.787 -10.848 1.00 0.00 H new ATOM 0 HB THR A 15 12.550 -0.554 -10.450 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.572 0.491 -8.501 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.763 -2.352 -8.989 1.00 0.00 H new ATOM 0 HG22 THR A 15 12.878 -2.998 -10.216 1.00 0.00 H new ATOM 0 HG23 THR A 15 13.441 -2.745 -8.546 1.00 0.00 H new ATOM 225 N SER A 16 15.676 0.312 -11.958 1.00 0.00 N ATOM 226 CA SER A 16 15.916 1.581 -12.715 1.00 0.00 C ATOM 227 C SER A 16 14.573 2.103 -13.257 1.00 0.00 C ATOM 228 O SER A 16 14.290 3.284 -13.227 1.00 0.00 O ATOM 229 CB SER A 16 16.865 1.297 -13.876 1.00 0.00 C ATOM 230 OG SER A 16 17.200 2.598 -14.330 1.00 0.00 O ATOM 0 H SER A 16 16.162 -0.513 -12.309 1.00 0.00 H new ATOM 0 HA SER A 16 16.359 2.331 -12.060 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.745 0.742 -13.553 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.385 0.707 -14.657 1.00 0.00 H new ATOM 0 HG SER A 16 17.818 2.531 -15.087 1.00 0.00 H new ATOM 236 N ASP A 17 13.758 1.196 -13.720 1.00 0.00 N ATOM 237 CA ASP A 17 12.443 1.598 -14.280 1.00 0.00 C ATOM 238 C ASP A 17 11.366 1.107 -13.303 1.00 0.00 C ATOM 239 O ASP A 17 10.621 0.183 -13.554 1.00 0.00 O ATOM 240 CB ASP A 17 12.387 0.952 -15.663 1.00 0.00 C ATOM 241 CG ASP A 17 11.187 1.407 -16.492 1.00 0.00 C ATOM 242 OD1 ASP A 17 10.326 2.109 -15.981 1.00 0.00 O ATOM 243 OD2 ASP A 17 11.210 1.001 -17.640 1.00 0.00 O ATOM 0 H ASP A 17 13.948 0.194 -13.734 1.00 0.00 H new ATOM 0 HA ASP A 17 12.287 2.671 -14.395 1.00 0.00 H new ATOM 0 HB2 ASP A 17 13.304 1.187 -16.204 1.00 0.00 H new ATOM 0 HB3 ASP A 17 12.352 -0.132 -15.550 1.00 0.00 H new ATOM 248 N CYS A 18 11.323 1.747 -12.169 1.00 0.00 N ATOM 249 CA CYS A 18 10.327 1.394 -11.105 1.00 0.00 C ATOM 250 C CYS A 18 8.904 1.246 -11.673 1.00 0.00 C ATOM 251 O CYS A 18 8.205 0.301 -11.373 1.00 0.00 O ATOM 252 CB CYS A 18 10.369 2.478 -10.070 1.00 0.00 C ATOM 253 SG CYS A 18 9.782 2.131 -8.395 1.00 0.00 S ATOM 0 H CYS A 18 11.947 2.516 -11.925 1.00 0.00 H new ATOM 0 HA CYS A 18 10.587 0.429 -10.670 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.403 2.815 -9.991 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.789 3.318 -10.452 1.00 0.00 H new ATOM 258 N ASN A 19 8.505 2.184 -12.498 1.00 0.00 N ATOM 259 CA ASN A 19 7.129 2.103 -13.084 1.00 0.00 C ATOM 260 C ASN A 19 7.086 0.988 -14.135 1.00 0.00 C ATOM 261 O ASN A 19 6.159 0.209 -14.146 1.00 0.00 O ATOM 262 CB ASN A 19 6.747 3.438 -13.749 1.00 0.00 C ATOM 263 CG ASN A 19 5.298 3.400 -14.280 1.00 0.00 C ATOM 264 OD1 ASN A 19 4.556 2.326 -14.219 1.00 0.00 O flip ATOM 265 ND2 ASN A 19 4.800 4.386 -14.778 1.00 0.00 N flip ATOM 0 H ASN A 19 9.061 2.989 -12.787 1.00 0.00 H new ATOM 0 HA ASN A 19 6.421 1.889 -12.283 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.853 4.250 -13.029 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.433 3.648 -14.570 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.339 5.249 -14.849 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.842 4.353 -15.127 1.00 0.00 H new ATOM 272 N GLY A 20 8.056 0.919 -15.003 1.00 0.00 N ATOM 273 CA GLY A 20 8.071 -0.152 -16.054 1.00 0.00 C ATOM 274 C GLY A 20 7.901 -1.504 -15.360 1.00 0.00 C ATOM 275 O GLY A 20 7.114 -2.340 -15.770 1.00 0.00 O ATOM 0 H GLY A 20 8.848 1.561 -15.034 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.268 0.010 -16.773 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.008 -0.125 -16.611 1.00 0.00 H new ATOM 279 N GLU A 21 8.653 -1.687 -14.307 1.00 0.00 N ATOM 280 CA GLU A 21 8.580 -2.963 -13.529 1.00 0.00 C ATOM 281 C GLU A 21 7.195 -3.082 -12.903 1.00 0.00 C ATOM 282 O GLU A 21 6.552 -4.107 -12.991 1.00 0.00 O ATOM 283 CB GLU A 21 9.652 -2.952 -12.419 1.00 0.00 C ATOM 284 CG GLU A 21 9.775 -4.375 -11.751 1.00 0.00 C ATOM 285 CD GLU A 21 9.826 -5.450 -12.863 1.00 0.00 C ATOM 286 OE1 GLU A 21 10.764 -5.379 -13.640 1.00 0.00 O ATOM 287 OE2 GLU A 21 8.913 -6.274 -12.881 1.00 0.00 O ATOM 0 H GLU A 21 9.320 -1.004 -13.949 1.00 0.00 H new ATOM 0 HA GLU A 21 8.759 -3.811 -14.190 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.614 -2.657 -12.838 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.393 -2.211 -11.663 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.674 -4.426 -11.136 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.927 -4.556 -11.091 1.00 0.00 H new ATOM 294 N CYS A 22 6.759 -2.029 -12.272 1.00 0.00 N ATOM 295 CA CYS A 22 5.426 -1.997 -11.620 1.00 0.00 C ATOM 296 C CYS A 22 4.338 -2.415 -12.636 1.00 0.00 C ATOM 297 O CYS A 22 3.505 -3.266 -12.376 1.00 0.00 O ATOM 298 CB CYS A 22 5.275 -0.585 -11.126 1.00 0.00 C ATOM 299 SG CYS A 22 5.413 -0.291 -9.347 1.00 0.00 S ATOM 0 H CYS A 22 7.291 -1.163 -12.180 1.00 0.00 H new ATOM 0 HA CYS A 22 5.324 -2.696 -10.790 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.027 0.026 -11.625 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.301 -0.220 -11.451 1.00 0.00 H new ATOM 304 N LYS A 23 4.359 -1.796 -13.785 1.00 0.00 N ATOM 305 CA LYS A 23 3.383 -2.101 -14.870 1.00 0.00 C ATOM 306 C LYS A 23 3.533 -3.577 -15.218 1.00 0.00 C ATOM 307 O LYS A 23 2.556 -4.270 -15.417 1.00 0.00 O ATOM 308 CB LYS A 23 3.704 -1.232 -16.107 1.00 0.00 C ATOM 309 CG LYS A 23 3.010 0.140 -16.004 1.00 0.00 C ATOM 310 CD LYS A 23 1.470 -0.004 -16.148 1.00 0.00 C ATOM 311 CE LYS A 23 1.083 -0.460 -17.587 1.00 0.00 C ATOM 312 NZ LYS A 23 -0.353 -0.864 -17.644 1.00 0.00 N ATOM 0 H LYS A 23 5.034 -1.069 -14.023 1.00 0.00 H new ATOM 0 HA LYS A 23 2.363 -1.887 -14.550 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.782 -1.094 -16.191 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.376 -1.744 -17.012 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.248 0.601 -15.045 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.391 0.804 -16.780 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.099 -0.727 -15.422 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.990 0.948 -15.923 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.266 0.351 -18.292 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.713 -1.296 -17.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.591 -1.164 -18.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.518 -1.652 -16.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.952 -0.057 -17.375 1.00 0.00 H new ATOM 326 N ARG A 24 4.760 -4.022 -15.302 1.00 0.00 N ATOM 327 CA ARG A 24 5.024 -5.444 -15.625 1.00 0.00 C ATOM 328 C ARG A 24 4.321 -6.343 -14.584 1.00 0.00 C ATOM 329 O ARG A 24 4.027 -7.487 -14.866 1.00 0.00 O ATOM 330 CB ARG A 24 6.583 -5.588 -15.655 1.00 0.00 C ATOM 331 CG ARG A 24 6.951 -6.427 -16.879 1.00 0.00 C ATOM 332 CD ARG A 24 8.455 -6.302 -17.284 1.00 0.00 C ATOM 333 NE ARG A 24 8.645 -5.072 -18.140 1.00 0.00 N ATOM 334 CZ ARG A 24 8.639 -5.196 -19.444 1.00 0.00 C ATOM 335 NH1 ARG A 24 9.687 -5.673 -20.063 1.00 0.00 N ATOM 336 NH2 ARG A 24 7.540 -4.826 -20.032 1.00 0.00 N ATOM 0 H ARG A 24 5.593 -3.451 -15.158 1.00 0.00 H new ATOM 0 HA ARG A 24 4.624 -5.759 -16.589 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.056 -4.608 -15.708 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.940 -6.066 -14.743 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.722 -7.473 -16.676 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.329 -6.122 -17.720 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.079 -6.238 -16.392 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.771 -7.191 -17.830 1.00 0.00 H new ATOM 0 HE ARG A 24 8.776 -4.157 -17.708 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.512 -5.950 -19.530 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.680 -5.769 -21.078 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.761 -4.470 -19.479 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.457 -4.892 -21.046 1.00 0.00 H new ATOM 350 N ARG A 25 4.060 -5.814 -13.416 1.00 0.00 N ATOM 351 CA ARG A 25 3.375 -6.633 -12.361 1.00 0.00 C ATOM 352 C ARG A 25 1.869 -6.357 -12.372 1.00 0.00 C ATOM 353 O ARG A 25 1.165 -6.735 -11.455 1.00 0.00 O ATOM 354 CB ARG A 25 3.943 -6.274 -10.960 1.00 0.00 C ATOM 355 CG ARG A 25 5.389 -5.744 -11.095 1.00 0.00 C ATOM 356 CD ARG A 25 6.290 -6.192 -9.944 1.00 0.00 C ATOM 357 NE ARG A 25 7.486 -6.788 -10.612 1.00 0.00 N ATOM 358 CZ ARG A 25 7.615 -8.071 -10.730 1.00 0.00 C ATOM 359 NH1 ARG A 25 7.592 -8.796 -9.652 1.00 0.00 N ATOM 360 NH2 ARG A 25 7.754 -8.519 -11.937 1.00 0.00 N ATOM 0 H ARG A 25 4.288 -4.858 -13.145 1.00 0.00 H new ATOM 0 HA ARG A 25 3.553 -7.687 -12.572 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.314 -5.521 -10.486 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.928 -7.153 -10.316 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.812 -6.090 -12.038 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.371 -4.655 -11.134 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.569 -5.351 -9.308 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.787 -6.920 -9.307 1.00 0.00 H new ATOM 0 HE ARG A 25 8.213 -6.174 -10.981 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.474 -8.352 -8.741 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.691 -9.809 -9.717 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.757 -7.871 -12.724 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.860 -9.520 -12.100 1.00 0.00 H new ATOM 374 N GLY A 26 1.394 -5.697 -13.393 1.00 0.00 N ATOM 375 CA GLY A 26 -0.065 -5.393 -13.468 1.00 0.00 C ATOM 376 C GLY A 26 -0.378 -4.133 -12.656 1.00 0.00 C ATOM 377 O GLY A 26 -1.526 -3.734 -12.586 1.00 0.00 O ATOM 0 H GLY A 26 1.951 -5.356 -14.177 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.362 -5.250 -14.507 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.641 -6.235 -13.085 1.00 0.00 H new ATOM 381 N TYR A 27 0.617 -3.513 -12.063 1.00 0.00 N ATOM 382 CA TYR A 27 0.301 -2.285 -11.262 1.00 0.00 C ATOM 383 C TYR A 27 0.048 -1.082 -12.186 1.00 0.00 C ATOM 384 O TYR A 27 -0.159 -1.256 -13.374 1.00 0.00 O ATOM 385 CB TYR A 27 1.486 -2.096 -10.285 1.00 0.00 C ATOM 386 CG TYR A 27 1.623 -3.360 -9.390 1.00 0.00 C ATOM 387 CD1 TYR A 27 0.703 -4.407 -9.400 1.00 0.00 C ATOM 388 CD2 TYR A 27 2.705 -3.468 -8.547 1.00 0.00 C ATOM 389 CE1 TYR A 27 0.868 -5.507 -8.600 1.00 0.00 C ATOM 390 CE2 TYR A 27 2.864 -4.576 -7.745 1.00 0.00 C ATOM 391 CZ TYR A 27 1.949 -5.607 -7.765 1.00 0.00 C ATOM 392 OH TYR A 27 2.107 -6.730 -6.972 1.00 0.00 O ATOM 0 H TYR A 27 1.598 -3.790 -12.095 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.622 -2.382 -10.690 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.408 -1.929 -10.842 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.324 -1.214 -9.666 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.157 -4.350 -10.051 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.438 -2.675 -8.514 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.139 -6.303 -8.628 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.720 -4.638 -7.089 1.00 0.00 H new ATOM 0 HH TYR A 27 2.934 -6.650 -6.452 1.00 0.00 H new ATOM 402 N LYS A 28 0.049 0.100 -11.641 1.00 0.00 N ATOM 403 CA LYS A 28 -0.202 1.322 -12.467 1.00 0.00 C ATOM 404 C LYS A 28 0.959 2.325 -12.458 1.00 0.00 C ATOM 405 O LYS A 28 1.105 3.093 -13.387 1.00 0.00 O ATOM 406 CB LYS A 28 -1.484 2.001 -11.930 1.00 0.00 C ATOM 407 CG LYS A 28 -1.340 2.256 -10.388 1.00 0.00 C ATOM 408 CD LYS A 28 -2.011 1.172 -9.505 1.00 0.00 C ATOM 409 CE LYS A 28 -3.243 1.787 -8.783 1.00 0.00 C ATOM 410 NZ LYS A 28 -4.319 2.100 -9.765 1.00 0.00 N ATOM 0 H LYS A 28 0.214 0.278 -10.650 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.312 1.006 -13.504 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.653 2.944 -12.450 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.351 1.369 -12.125 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.281 2.311 -10.136 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.775 3.226 -10.148 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.320 0.326 -10.119 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.299 0.791 -8.773 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.618 1.090 -8.033 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.948 2.694 -8.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.154 2.463 -9.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.979 2.819 -10.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.576 1.237 -10.285 1.00 0.00 H new ATOM 424 N GLY A 29 1.756 2.320 -11.424 1.00 0.00 N ATOM 425 CA GLY A 29 2.906 3.278 -11.357 1.00 0.00 C ATOM 426 C GLY A 29 3.731 3.003 -10.100 1.00 0.00 C ATOM 427 O GLY A 29 3.192 2.491 -9.144 1.00 0.00 O ATOM 0 H GLY A 29 1.664 1.696 -10.622 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.531 3.174 -12.244 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.537 4.304 -11.345 1.00 0.00 H new ATOM 431 N GLY A 30 4.997 3.331 -10.110 1.00 0.00 N ATOM 432 CA GLY A 30 5.872 3.094 -8.925 1.00 0.00 C ATOM 433 C GLY A 30 7.163 3.879 -9.100 1.00 0.00 C ATOM 434 O GLY A 30 7.580 4.167 -10.207 1.00 0.00 O ATOM 0 H GLY A 30 5.469 3.761 -10.905 1.00 0.00 H new ATOM 0 HA2 GLY A 30 5.363 3.405 -8.013 1.00 0.00 H new ATOM 0 HA3 GLY A 30 6.088 2.031 -8.823 1.00 0.00 H new ATOM 438 N HIS A 31 7.789 4.209 -8.007 1.00 0.00 N ATOM 439 CA HIS A 31 9.069 5.006 -8.059 1.00 0.00 C ATOM 440 C HIS A 31 9.733 5.041 -6.684 1.00 0.00 C ATOM 441 O HIS A 31 9.171 4.581 -5.711 1.00 0.00 O ATOM 442 CB HIS A 31 8.744 6.464 -8.473 1.00 0.00 C ATOM 443 CG HIS A 31 7.313 6.743 -7.945 1.00 0.00 C ATOM 444 ND1 HIS A 31 6.269 6.799 -8.730 1.00 0.00 N ATOM 445 CD2 HIS A 31 6.829 6.927 -6.637 1.00 0.00 C ATOM 446 CE1 HIS A 31 5.194 6.994 -8.033 1.00 0.00 C ATOM 447 NE2 HIS A 31 5.532 7.069 -6.785 1.00 0.00 N ATOM 0 H HIS A 31 7.475 3.964 -7.068 1.00 0.00 H new ATOM 0 HA HIS A 31 9.740 4.537 -8.778 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.463 7.162 -8.043 1.00 0.00 H new ATOM 0 HB3 HIS A 31 8.792 6.583 -9.555 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.396 6.947 -5.718 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.191 7.079 -8.425 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.877 7.219 -6.018 1.00 0.00 H new ATOM 456 N CYS A 32 10.911 5.600 -6.625 1.00 0.00 N ATOM 457 CA CYS A 32 11.618 5.685 -5.311 1.00 0.00 C ATOM 458 C CYS A 32 10.769 6.573 -4.377 1.00 0.00 C ATOM 459 O CYS A 32 9.850 7.235 -4.823 1.00 0.00 O ATOM 460 CB CYS A 32 12.993 6.301 -5.548 1.00 0.00 C ATOM 461 SG CYS A 32 14.246 6.119 -4.260 1.00 0.00 S ATOM 0 H CYS A 32 11.412 5.998 -7.419 1.00 0.00 H new ATOM 0 HA CYS A 32 11.747 4.704 -4.854 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.395 5.873 -6.466 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.853 7.367 -5.728 1.00 0.00 H new ATOM 466 N GLY A 33 11.075 6.579 -3.109 1.00 0.00 N ATOM 467 CA GLY A 33 10.274 7.431 -2.166 1.00 0.00 C ATOM 468 C GLY A 33 10.708 7.226 -0.716 1.00 0.00 C ATOM 469 O GLY A 33 9.902 6.870 0.123 1.00 0.00 O ATOM 0 H GLY A 33 11.831 6.043 -2.684 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.389 8.481 -2.436 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.216 7.190 -2.267 1.00 0.00 H new ATOM 473 N SER A 34 11.960 7.439 -0.414 1.00 0.00 N ATOM 474 CA SER A 34 12.438 7.257 0.977 1.00 0.00 C ATOM 475 C SER A 34 13.599 8.250 1.191 1.00 0.00 C ATOM 476 O SER A 34 13.657 9.281 0.550 1.00 0.00 O ATOM 477 CB SER A 34 12.822 5.748 1.087 1.00 0.00 C ATOM 478 OG SER A 34 11.609 5.037 0.808 1.00 0.00 O ATOM 0 H SER A 34 12.674 7.734 -1.080 1.00 0.00 H new ATOM 0 HA SER A 34 11.712 7.472 1.761 1.00 0.00 H new ATOM 0 HB2 SER A 34 13.605 5.487 0.376 1.00 0.00 H new ATOM 0 HB3 SER A 34 13.201 5.508 2.081 1.00 0.00 H new ATOM 0 HG SER A 34 10.845 5.644 0.903 1.00 0.00 H new ATOM 484 N PHE A 35 14.485 7.941 2.092 1.00 0.00 N ATOM 485 CA PHE A 35 15.647 8.847 2.360 1.00 0.00 C ATOM 486 C PHE A 35 16.830 8.395 1.503 1.00 0.00 C ATOM 487 O PHE A 35 17.050 7.212 1.354 1.00 0.00 O ATOM 488 CB PHE A 35 16.040 8.777 3.837 1.00 0.00 C ATOM 489 CG PHE A 35 16.947 9.977 4.144 1.00 0.00 C ATOM 490 CD1 PHE A 35 16.420 11.257 4.149 1.00 0.00 C ATOM 491 CD2 PHE A 35 18.291 9.803 4.408 1.00 0.00 C ATOM 492 CE1 PHE A 35 17.223 12.344 4.414 1.00 0.00 C ATOM 493 CE2 PHE A 35 19.096 10.891 4.673 1.00 0.00 C ATOM 494 CZ PHE A 35 18.563 12.161 4.676 1.00 0.00 C ATOM 0 H PHE A 35 14.459 7.095 2.661 1.00 0.00 H new ATOM 0 HA PHE A 35 15.371 9.873 2.115 1.00 0.00 H new ATOM 0 HB2 PHE A 35 15.152 8.799 4.469 1.00 0.00 H new ATOM 0 HB3 PHE A 35 16.559 7.843 4.049 1.00 0.00 H new ATOM 0 HD1 PHE A 35 15.370 11.404 3.943 1.00 0.00 H new ATOM 0 HD2 PHE A 35 18.714 8.809 4.407 1.00 0.00 H new ATOM 0 HE1 PHE A 35 16.803 13.339 4.416 1.00 0.00 H new ATOM 0 HE2 PHE A 35 20.146 10.747 4.879 1.00 0.00 H new ATOM 0 HZ PHE A 35 19.195 13.012 4.883 1.00 0.00 H new ATOM 504 N ALA A 36 17.574 9.329 0.985 1.00 0.00 N ATOM 505 CA ALA A 36 18.755 9.004 0.120 1.00 0.00 C ATOM 506 C ALA A 36 18.417 7.903 -0.910 1.00 0.00 C ATOM 507 O ALA A 36 19.281 7.165 -1.332 1.00 0.00 O ATOM 508 CB ALA A 36 19.886 8.561 1.020 1.00 0.00 C ATOM 0 H ALA A 36 17.415 10.327 1.124 1.00 0.00 H new ATOM 0 HA ALA A 36 19.045 9.889 -0.447 1.00 0.00 H new ATOM 0 HB1 ALA A 36 20.759 8.318 0.414 1.00 0.00 H new ATOM 0 HB2 ALA A 36 20.137 9.365 1.712 1.00 0.00 H new ATOM 0 HB3 ALA A 36 19.579 7.680 1.583 1.00 0.00 H new ATOM 514 N ASN A 37 17.165 7.827 -1.304 1.00 0.00 N ATOM 515 CA ASN A 37 16.726 6.791 -2.314 1.00 0.00 C ATOM 516 C ASN A 37 17.141 5.383 -1.856 1.00 0.00 C ATOM 517 O ASN A 37 18.248 4.949 -2.087 1.00 0.00 O ATOM 518 CB ASN A 37 17.383 7.100 -3.673 1.00 0.00 C ATOM 519 CG ASN A 37 17.393 8.601 -3.887 1.00 0.00 C ATOM 520 OD1 ASN A 37 16.380 9.233 -4.103 1.00 0.00 O ATOM 521 ND2 ASN A 37 18.535 9.211 -3.823 1.00 0.00 N ATOM 0 H ASN A 37 16.420 8.439 -0.971 1.00 0.00 H new ATOM 0 HA ASN A 37 15.640 6.824 -2.406 1.00 0.00 H new ATOM 0 HB2 ASN A 37 18.400 6.710 -3.697 1.00 0.00 H new ATOM 0 HB3 ASN A 37 16.834 6.609 -4.477 1.00 0.00 H new ATOM 0 HD21 ASN A 37 18.582 10.221 -3.954 1.00 0.00 H new ATOM 0 HD22 ASN A 37 19.387 8.681 -3.641 1.00 0.00 H new ATOM 528 N VAL A 38 16.255 4.691 -1.200 1.00 0.00 N ATOM 529 CA VAL A 38 16.571 3.309 -0.711 1.00 0.00 C ATOM 530 C VAL A 38 15.492 2.273 -1.076 1.00 0.00 C ATOM 531 O VAL A 38 15.788 1.099 -1.188 1.00 0.00 O ATOM 532 CB VAL A 38 16.765 3.381 0.839 1.00 0.00 C ATOM 533 CG1 VAL A 38 18.069 4.082 1.147 1.00 0.00 C ATOM 534 CG2 VAL A 38 15.654 4.169 1.494 1.00 0.00 C ATOM 0 H VAL A 38 15.316 5.021 -0.977 1.00 0.00 H new ATOM 0 HA VAL A 38 17.481 2.968 -1.206 1.00 0.00 H new ATOM 0 HB VAL A 38 16.762 2.361 1.224 1.00 0.00 H new ATOM 0 HG11 VAL A 38 18.208 4.134 2.227 1.00 0.00 H new ATOM 0 HG12 VAL A 38 18.895 3.527 0.701 1.00 0.00 H new ATOM 0 HG13 VAL A 38 18.046 5.091 0.735 1.00 0.00 H new ATOM 0 HG21 VAL A 38 15.817 4.201 2.571 1.00 0.00 H new ATOM 0 HG22 VAL A 38 15.646 5.184 1.098 1.00 0.00 H new ATOM 0 HG23 VAL A 38 14.697 3.690 1.286 1.00 0.00 H new ATOM 544 N ASN A 39 14.266 2.704 -1.241 1.00 0.00 N ATOM 545 CA ASN A 39 13.179 1.740 -1.596 1.00 0.00 C ATOM 546 C ASN A 39 12.302 2.248 -2.745 1.00 0.00 C ATOM 547 O ASN A 39 12.121 3.444 -2.884 1.00 0.00 O ATOM 548 CB ASN A 39 12.359 1.491 -0.313 1.00 0.00 C ATOM 549 CG ASN A 39 13.139 0.504 0.584 1.00 0.00 C ATOM 550 OD1 ASN A 39 13.610 -0.522 0.136 1.00 0.00 O ATOM 551 ND2 ASN A 39 13.317 0.738 1.852 1.00 0.00 N ATOM 0 H ASN A 39 13.972 3.676 -1.146 1.00 0.00 H new ATOM 0 HA ASN A 39 13.610 0.808 -1.961 1.00 0.00 H new ATOM 0 HB2 ASN A 39 12.188 2.429 0.215 1.00 0.00 H new ATOM 0 HB3 ASN A 39 11.380 1.083 -0.563 1.00 0.00 H new ATOM 0 HD21 ASN A 39 13.834 0.072 2.426 1.00 0.00 H new ATOM 0 HD22 ASN A 39 12.939 1.587 2.272 1.00 0.00 H new ATOM 558 N CYS A 40 11.764 1.346 -3.535 1.00 0.00 N ATOM 559 CA CYS A 40 10.899 1.780 -4.678 1.00 0.00 C ATOM 560 C CYS A 40 9.472 1.318 -4.359 1.00 0.00 C ATOM 561 O CYS A 40 9.180 0.143 -4.254 1.00 0.00 O ATOM 562 CB CYS A 40 11.429 1.148 -5.984 1.00 0.00 C ATOM 563 SG CYS A 40 11.488 2.347 -7.337 1.00 0.00 S ATOM 0 H CYS A 40 11.886 0.338 -3.438 1.00 0.00 H new ATOM 0 HA CYS A 40 10.910 2.861 -4.814 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.427 0.744 -5.813 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.791 0.311 -6.268 1.00 0.00 H new ATOM 568 N TRP A 41 8.598 2.273 -4.241 1.00 0.00 N ATOM 569 CA TRP A 41 7.166 1.984 -3.904 1.00 0.00 C ATOM 570 C TRP A 41 6.252 2.062 -5.117 1.00 0.00 C ATOM 571 O TRP A 41 6.449 2.901 -5.973 1.00 0.00 O ATOM 572 CB TRP A 41 6.674 3.019 -2.914 1.00 0.00 C ATOM 573 CG TRP A 41 7.719 3.113 -1.799 1.00 0.00 C ATOM 574 CD1 TRP A 41 8.779 3.975 -1.728 1.00 0.00 C ATOM 575 CD2 TRP A 41 7.733 2.310 -0.733 1.00 0.00 C ATOM 576 NE1 TRP A 41 9.370 3.621 -0.599 1.00 0.00 N ATOM 577 CE2 TRP A 41 8.814 2.622 0.077 1.00 0.00 C ATOM 578 CE3 TRP A 41 6.847 1.287 -0.403 1.00 0.00 C ATOM 579 CZ2 TRP A 41 9.019 1.897 1.247 1.00 0.00 C ATOM 580 CZ3 TRP A 41 7.051 0.562 0.764 1.00 0.00 C ATOM 581 CH2 TRP A 41 8.138 0.867 1.591 1.00 0.00 C ATOM 0 H TRP A 41 8.812 3.262 -4.365 1.00 0.00 H new ATOM 0 HA TRP A 41 7.134 0.972 -3.502 1.00 0.00 H new ATOM 0 HB2 TRP A 41 6.543 3.985 -3.401 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.704 2.733 -2.508 1.00 0.00 H new ATOM 0 HD1 TRP A 41 9.063 4.752 -2.422 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.211 4.092 -0.264 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.011 1.060 -1.048 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 9.857 2.129 1.888 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.373 -0.235 1.032 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.297 0.304 2.499 1.00 0.00 H new ATOM 592 N CYS A 42 5.261 1.220 -5.169 1.00 0.00 N ATOM 593 CA CYS A 42 4.315 1.240 -6.323 1.00 0.00 C ATOM 594 C CYS A 42 3.034 1.865 -5.816 1.00 0.00 C ATOM 595 O CYS A 42 2.851 2.005 -4.629 1.00 0.00 O ATOM 596 CB CYS A 42 4.021 -0.157 -6.812 1.00 0.00 C ATOM 597 SG CYS A 42 3.556 -0.297 -8.554 1.00 0.00 S ATOM 0 H CYS A 42 5.062 0.514 -4.460 1.00 0.00 H new ATOM 0 HA CYS A 42 4.747 1.797 -7.154 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.902 -0.775 -6.639 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.216 -0.572 -6.206 1.00 0.00 H new ATOM 602 N GLU A 43 2.160 2.217 -6.700 1.00 0.00 N ATOM 603 CA GLU A 43 0.888 2.842 -6.286 1.00 0.00 C ATOM 604 C GLU A 43 -0.310 1.926 -6.479 1.00 0.00 C ATOM 605 O GLU A 43 -1.331 2.314 -6.994 1.00 0.00 O ATOM 606 CB GLU A 43 0.886 4.115 -7.090 1.00 0.00 C ATOM 607 CG GLU A 43 2.172 4.854 -6.608 1.00 0.00 C ATOM 608 CD GLU A 43 2.338 6.237 -7.170 1.00 0.00 C ATOM 609 OE1 GLU A 43 1.956 6.435 -8.309 1.00 0.00 O ATOM 610 OE2 GLU A 43 2.878 7.038 -6.420 1.00 0.00 O ATOM 0 H GLU A 43 2.274 2.097 -7.706 1.00 0.00 H new ATOM 0 HA GLU A 43 0.806 3.046 -5.218 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.917 3.913 -8.161 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.010 4.706 -6.903 1.00 0.00 H new ATOM 0 HG2 GLU A 43 2.155 4.916 -5.520 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.043 4.257 -6.879 1.00 0.00 H new ATOM 617 N THR A 44 -0.155 0.709 -6.045 1.00 0.00 N ATOM 618 CA THR A 44 -1.268 -0.279 -6.178 1.00 0.00 C ATOM 619 C THR A 44 -2.499 0.206 -5.404 1.00 0.00 C ATOM 620 O THR A 44 -2.220 0.639 -4.296 1.00 0.00 O ATOM 621 CB THR A 44 -0.689 -1.599 -5.658 1.00 0.00 C ATOM 622 OG1 THR A 44 -0.110 -1.193 -4.428 1.00 0.00 O ATOM 623 CG2 THR A 44 0.479 -2.029 -6.514 1.00 0.00 C ATOM 624 OXT THR A 44 -3.576 0.097 -5.959 1.00 0.00 O ATOM 0 H THR A 44 0.692 0.352 -5.604 1.00 0.00 H new ATOM 0 HA THR A 44 -1.619 -0.407 -7.202 1.00 0.00 H new ATOM 0 HB THR A 44 -1.431 -2.396 -5.622 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.653 -0.481 -4.030 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.882 -2.968 -6.135 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.145 -2.167 -7.542 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.254 -1.263 -6.483 1.00 0.00 H new TER 632 THR A 44