USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 270 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 5 GLN : amide:sc= -0.0824 X(o=1.2,f=1.1) USER MOD Set 1.2: A 8 THR OG1 : rot -109:sc= 1.32 USER MOD Set 1.3: A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0127 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.246 X(o=0.25,f=0) USER MOD Single : A 18 ASN : amide:sc= 0.901 K(o=0.9,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 4 GLN : amide:sc= -0.169 X(o=-0.17,f=-0.59) USER MOD Single : B 5 HIS : no HD1:sc= -0.233 X(o=-0.23,f=-0.16) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.0025 X(o=-0.0025,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -4.568 3.056 -5.750 1.00 0.00 N ATOM 11 CA ILE A 2 -3.281 2.337 -5.876 1.00 0.00 C ATOM 12 C ILE A 2 -2.436 2.878 -7.038 1.00 0.00 C ATOM 13 O ILE A 2 -1.220 2.980 -6.922 1.00 0.00 O ATOM 14 CB ILE A 2 -3.536 0.819 -5.961 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.244 0.046 -6.298 1.00 0.00 C ATOM 16 CG2 ILE A 2 -4.615 0.526 -7.005 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.276 -1.477 -6.116 1.00 0.00 C ATOM 0 HA ILE A 2 -2.684 2.517 -4.982 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.880 0.481 -4.983 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.983 0.258 -7.335 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.440 0.444 -5.679 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.788 -0.549 -7.058 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.540 1.029 -6.723 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.287 0.889 -7.979 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.307 -1.896 -6.387 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.496 -1.715 -5.075 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.048 -1.904 -6.757 1.00 0.00 H new ATOM 29 N VAL A 3 -3.088 3.296 -8.128 1.00 0.00 N ATOM 30 CA VAL A 3 -2.544 4.068 -9.252 1.00 0.00 C ATOM 31 C VAL A 3 -1.606 5.182 -8.799 1.00 0.00 C ATOM 32 O VAL A 3 -0.555 5.379 -9.404 1.00 0.00 O ATOM 33 CB VAL A 3 -3.705 4.716 -10.026 1.00 0.00 C ATOM 34 CG1 VAL A 3 -3.229 5.321 -11.359 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.862 3.758 -10.361 1.00 0.00 C ATOM 0 H VAL A 3 -4.078 3.090 -8.258 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.978 3.374 -9.873 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.072 5.482 -9.343 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.076 5.770 -11.878 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.477 6.085 -11.164 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.797 4.537 -11.981 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.636 4.299 -10.906 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.490 2.939 -10.976 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.281 3.357 -9.438 1.00 0.00 H new ATOM 45 N GLU A 4 -1.943 5.877 -7.712 1.00 0.00 N ATOM 46 CA GLU A 4 -1.115 6.978 -7.223 1.00 0.00 C ATOM 47 C GLU A 4 0.271 6.489 -6.752 1.00 0.00 C ATOM 48 O GLU A 4 1.265 7.198 -6.904 1.00 0.00 O ATOM 49 CB GLU A 4 -1.865 7.727 -6.110 1.00 0.00 C ATOM 50 CG GLU A 4 -1.111 8.973 -5.645 1.00 0.00 C ATOM 51 CD GLU A 4 -1.951 9.796 -4.648 1.00 0.00 C ATOM 52 OE1 GLU A 4 -1.897 9.517 -3.425 1.00 0.00 O ATOM 53 OE2 GLU A 4 -2.672 10.730 -5.081 1.00 0.00 O ATOM 0 H GLU A 4 -2.779 5.698 -7.156 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.930 7.668 -8.046 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.853 8.015 -6.470 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.017 7.058 -5.263 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.172 8.679 -5.177 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.858 9.590 -6.507 1.00 0.00 H new ATOM 60 N GLN A 5 0.352 5.254 -6.250 1.00 0.00 N ATOM 61 CA GLN A 5 1.597 4.562 -5.912 1.00 0.00 C ATOM 62 C GLN A 5 2.258 3.917 -7.135 1.00 0.00 C ATOM 63 O GLN A 5 3.441 4.128 -7.381 1.00 0.00 O ATOM 64 CB GLN A 5 1.296 3.475 -4.864 1.00 0.00 C ATOM 65 CG GLN A 5 2.537 3.003 -4.091 1.00 0.00 C ATOM 66 CD GLN A 5 3.120 4.073 -3.169 1.00 0.00 C ATOM 67 OE1 GLN A 5 2.705 4.247 -2.033 1.00 0.00 O ATOM 68 NE2 GLN A 5 4.104 4.834 -3.608 1.00 0.00 N ATOM 0 H GLN A 5 -0.476 4.690 -6.061 1.00 0.00 H new ATOM 0 HA GLN A 5 2.293 5.303 -5.518 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.562 3.859 -4.156 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.841 2.619 -5.362 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.275 2.126 -3.498 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.302 2.690 -4.802 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.465 4.705 -4.553 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.503 5.551 -3.002 1.00 0.00 H new ATOM 77 N CYS A 6 1.497 3.131 -7.897 1.00 0.00 N ATOM 78 CA CYS A 6 2.021 2.276 -8.969 1.00 0.00 C ATOM 79 C CYS A 6 2.373 3.018 -10.260 1.00 0.00 C ATOM 80 O CYS A 6 3.208 2.527 -11.007 1.00 0.00 O ATOM 81 CB CYS A 6 1.047 1.137 -9.267 1.00 0.00 C ATOM 82 SG CYS A 6 0.674 0.089 -7.840 1.00 0.00 S ATOM 0 H CYS A 6 0.485 3.068 -7.788 1.00 0.00 H new ATOM 0 HA CYS A 6 2.962 1.879 -8.589 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.117 1.559 -9.647 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.463 0.516 -10.061 1.00 0.00 H new ATOM 87 N CYS A 7 1.775 4.177 -10.543 1.00 0.00 N ATOM 88 CA CYS A 7 2.121 4.951 -11.733 1.00 0.00 C ATOM 89 C CYS A 7 3.288 5.923 -11.469 1.00 0.00 C ATOM 90 O CYS A 7 4.111 6.158 -12.356 1.00 0.00 O ATOM 91 CB CYS A 7 0.855 5.651 -12.253 1.00 0.00 C ATOM 92 SG CYS A 7 1.118 6.669 -13.729 1.00 0.00 S ATOM 0 H CYS A 7 1.049 4.599 -9.963 1.00 0.00 H new ATOM 0 HA CYS A 7 2.486 4.282 -12.512 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.102 4.895 -12.477 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.450 6.280 -11.460 1.00 0.00 H new ATOM 97 N THR A 8 3.400 6.455 -10.242 1.00 0.00 N ATOM 98 CA THR A 8 4.497 7.360 -9.841 1.00 0.00 C ATOM 99 C THR A 8 5.743 6.613 -9.364 1.00 0.00 C ATOM 100 O THR A 8 6.865 7.070 -9.593 1.00 0.00 O ATOM 101 CB THR A 8 4.073 8.324 -8.722 1.00 0.00 C ATOM 102 OG1 THR A 8 3.863 7.645 -7.502 1.00 0.00 O ATOM 103 CG2 THR A 8 2.808 9.092 -9.087 1.00 0.00 C ATOM 0 H THR A 8 2.731 6.271 -9.494 1.00 0.00 H new ATOM 0 HA THR A 8 4.737 7.918 -10.746 1.00 0.00 H new ATOM 0 HB THR A 8 4.894 9.030 -8.601 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.904 7.621 -7.302 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.541 9.763 -8.270 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.984 9.674 -9.992 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.993 8.389 -9.260 1.00 0.00 H new ATOM 111 N SER A 9 5.547 5.461 -8.721 1.00 0.00 N ATOM 112 CA SER A 9 6.585 4.623 -8.124 1.00 0.00 C ATOM 113 C SER A 9 6.385 3.154 -8.529 1.00 0.00 C ATOM 114 O SER A 9 5.487 2.817 -9.297 1.00 0.00 O ATOM 115 CB SER A 9 6.581 4.733 -6.586 1.00 0.00 C ATOM 116 OG SER A 9 6.309 6.047 -6.120 1.00 0.00 O ATOM 0 H SER A 9 4.614 5.069 -8.597 1.00 0.00 H new ATOM 0 HA SER A 9 7.546 4.978 -8.495 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.835 4.049 -6.181 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.549 4.412 -6.203 1.00 0.00 H new ATOM 0 HG SER A 9 6.318 6.055 -5.140 1.00 0.00 H new ATOM 122 N ILE A 10 7.222 2.253 -8.020 1.00 0.00 N ATOM 123 CA ILE A 10 7.164 0.819 -8.329 1.00 0.00 C ATOM 124 C ILE A 10 6.107 0.052 -7.519 1.00 0.00 C ATOM 125 O ILE A 10 5.871 0.337 -6.342 1.00 0.00 O ATOM 126 CB ILE A 10 8.560 0.188 -8.209 1.00 0.00 C ATOM 127 CG1 ILE A 10 9.194 0.468 -6.821 1.00 0.00 C ATOM 128 CG2 ILE A 10 9.416 0.719 -9.367 1.00 0.00 C ATOM 129 CD1 ILE A 10 10.553 -0.190 -6.596 1.00 0.00 C ATOM 0 H ILE A 10 7.971 2.498 -7.372 1.00 0.00 H new ATOM 0 HA ILE A 10 6.834 0.734 -9.364 1.00 0.00 H new ATOM 0 HB ILE A 10 8.493 -0.898 -8.281 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.302 1.545 -6.697 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.507 0.125 -6.047 1.00 0.00 H new ATOM 0 HG21 ILE A 10 10.415 0.288 -9.308 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.956 0.442 -10.316 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.485 1.805 -9.300 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.918 0.061 -5.600 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.452 -1.272 -6.684 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.260 0.170 -7.343 1.00 0.00 H new ATOM 141 N CYS A 11 5.511 -0.957 -8.156 1.00 0.00 N ATOM 142 CA CYS A 11 4.591 -1.933 -7.567 1.00 0.00 C ATOM 143 C CYS A 11 4.924 -3.377 -7.994 1.00 0.00 C ATOM 144 O CYS A 11 5.741 -3.616 -8.887 1.00 0.00 O ATOM 145 CB CYS A 11 3.149 -1.558 -7.930 1.00 0.00 C ATOM 146 SG CYS A 11 2.464 -0.216 -6.941 1.00 0.00 S ATOM 0 H CYS A 11 5.665 -1.125 -9.150 1.00 0.00 H new ATOM 0 HA CYS A 11 4.705 -1.903 -6.483 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.113 -1.274 -8.982 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.517 -2.438 -7.815 1.00 0.00 H new ATOM 151 N SER A 12 4.286 -4.331 -7.314 1.00 0.00 N ATOM 152 CA SER A 12 4.439 -5.789 -7.416 1.00 0.00 C ATOM 153 C SER A 12 3.118 -6.441 -6.969 1.00 0.00 C ATOM 154 O SER A 12 2.215 -5.735 -6.513 1.00 0.00 O ATOM 155 CB SER A 12 5.609 -6.206 -6.512 1.00 0.00 C ATOM 156 OG SER A 12 5.839 -7.600 -6.564 1.00 0.00 O ATOM 0 H SER A 12 3.586 -4.084 -6.615 1.00 0.00 H new ATOM 0 HA SER A 12 4.655 -6.109 -8.436 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.512 -5.677 -6.818 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.398 -5.910 -5.484 1.00 0.00 H new ATOM 0 HG SER A 12 6.591 -7.830 -5.979 1.00 0.00 H new ATOM 162 N LEU A 13 2.962 -7.769 -7.019 1.00 0.00 N ATOM 163 CA LEU A 13 1.749 -8.444 -6.570 1.00 0.00 C ATOM 164 C LEU A 13 1.432 -8.206 -5.078 1.00 0.00 C ATOM 165 O LEU A 13 0.272 -8.230 -4.676 1.00 0.00 O ATOM 166 CB LEU A 13 1.850 -9.921 -6.979 1.00 0.00 C ATOM 167 CG LEU A 13 2.672 -10.853 -6.106 1.00 0.00 C ATOM 168 CD1 LEU A 13 2.493 -12.302 -6.563 1.00 0.00 C ATOM 169 CD2 LEU A 13 4.165 -10.547 -6.075 1.00 0.00 C ATOM 0 H LEU A 13 3.678 -8.403 -7.374 1.00 0.00 H new ATOM 0 HA LEU A 13 0.879 -8.010 -7.063 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.838 -10.322 -7.033 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.262 -9.960 -7.987 1.00 0.00 H new ATOM 0 HG LEU A 13 2.292 -10.696 -5.097 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.088 -12.960 -5.929 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.442 -12.580 -6.489 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.822 -12.401 -7.597 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.670 -11.263 -5.427 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.572 -10.620 -7.083 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.322 -9.538 -5.693 1.00 0.00 H new ATOM 181 N TYR A 14 2.449 -7.838 -4.294 1.00 0.00 N ATOM 182 CA TYR A 14 2.314 -7.361 -2.912 1.00 0.00 C ATOM 183 C TYR A 14 1.468 -6.074 -2.779 1.00 0.00 C ATOM 184 O TYR A 14 1.033 -5.728 -1.677 1.00 0.00 O ATOM 185 CB TYR A 14 3.726 -7.157 -2.332 1.00 0.00 C ATOM 186 CG TYR A 14 3.904 -7.783 -0.966 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.781 -7.010 0.203 1.00 0.00 C ATOM 188 CD2 TYR A 14 4.184 -9.157 -0.878 1.00 0.00 C ATOM 189 CE1 TYR A 14 3.941 -7.614 1.467 1.00 0.00 C ATOM 190 CE2 TYR A 14 4.343 -9.766 0.383 1.00 0.00 C ATOM 191 CZ TYR A 14 4.224 -8.995 1.562 1.00 0.00 C ATOM 192 OH TYR A 14 4.380 -9.588 2.778 1.00 0.00 O ATOM 0 H TYR A 14 3.418 -7.864 -4.611 1.00 0.00 H new ATOM 0 HA TYR A 14 1.769 -8.117 -2.347 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.459 -7.582 -3.018 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.934 -6.089 -2.265 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.564 -5.954 0.132 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.277 -9.747 -1.778 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.847 -7.020 2.364 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.556 -10.823 0.449 1.00 0.00 H new ATOM 0 HH TYR A 14 4.569 -10.542 2.655 1.00 0.00 H new ATOM 202 N GLN A 15 1.238 -5.338 -3.874 1.00 0.00 N ATOM 203 CA GLN A 15 0.354 -4.180 -3.947 1.00 0.00 C ATOM 204 C GLN A 15 -0.902 -4.506 -4.770 1.00 0.00 C ATOM 205 O GLN A 15 -2.015 -4.281 -4.302 1.00 0.00 O ATOM 206 CB GLN A 15 1.154 -3.019 -4.555 1.00 0.00 C ATOM 207 CG GLN A 15 2.494 -2.770 -3.842 1.00 0.00 C ATOM 208 CD GLN A 15 2.350 -2.051 -2.500 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.560 -0.852 -2.377 1.00 0.00 O ATOM 210 NE2 GLN A 15 1.976 -2.744 -1.439 1.00 0.00 N ATOM 0 H GLN A 15 1.684 -5.546 -4.767 1.00 0.00 H new ATOM 0 HA GLN A 15 0.005 -3.898 -2.954 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.343 -3.228 -5.608 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.553 -2.111 -4.513 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.993 -3.726 -3.681 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.138 -2.180 -4.494 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.796 -3.745 -1.521 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.867 -2.278 -0.538 1.00 0.00 H new ATOM 219 N LEU A 16 -0.735 -5.099 -5.956 1.00 0.00 N ATOM 220 CA LEU A 16 -1.815 -5.337 -6.923 1.00 0.00 C ATOM 221 C LEU A 16 -2.834 -6.384 -6.465 1.00 0.00 C ATOM 222 O LEU A 16 -3.987 -6.316 -6.882 1.00 0.00 O ATOM 223 CB LEU A 16 -1.206 -5.794 -8.250 1.00 0.00 C ATOM 224 CG LEU A 16 -0.581 -4.757 -9.190 1.00 0.00 C ATOM 225 CD1 LEU A 16 -1.658 -3.961 -9.896 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.336 -3.742 -8.528 1.00 0.00 C ATOM 0 H LEU A 16 0.173 -5.434 -6.279 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.352 -4.394 -7.026 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.437 -6.532 -8.020 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.987 -6.311 -8.807 1.00 0.00 H new ATOM 0 HG LEU A 16 0.021 -5.360 -9.870 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.195 -3.230 -10.559 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.284 -4.635 -10.480 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.271 -3.444 -9.158 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.724 -3.056 -9.281 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.223 -3.180 -7.780 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.166 -4.260 -8.048 1.00 0.00 H new ATOM 238 N GLU A 17 -2.474 -7.340 -5.601 1.00 0.00 N ATOM 239 CA GLU A 17 -3.412 -8.400 -5.178 1.00 0.00 C ATOM 240 C GLU A 17 -4.493 -7.868 -4.218 1.00 0.00 C ATOM 241 O GLU A 17 -5.462 -8.557 -3.900 1.00 0.00 O ATOM 242 CB GLU A 17 -2.644 -9.624 -4.656 1.00 0.00 C ATOM 243 CG GLU A 17 -3.368 -10.939 -4.956 1.00 0.00 C ATOM 244 CD GLU A 17 -2.653 -12.126 -4.282 1.00 0.00 C ATOM 245 OE1 GLU A 17 -3.168 -12.653 -3.268 1.00 0.00 O ATOM 246 OE2 GLU A 17 -1.574 -12.553 -4.756 1.00 0.00 O ATOM 0 H GLU A 17 -1.547 -7.406 -5.180 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.970 -8.743 -6.049 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.652 -9.647 -5.108 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.502 -9.528 -3.580 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.397 -10.881 -4.602 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.410 -11.098 -6.033 1.00 0.00 H new ATOM 253 N ASN A 18 -4.363 -6.597 -3.823 1.00 0.00 N ATOM 254 CA ASN A 18 -5.401 -5.840 -3.123 1.00 0.00 C ATOM 255 C ASN A 18 -6.545 -5.415 -4.056 1.00 0.00 C ATOM 256 O ASN A 18 -7.626 -5.090 -3.560 1.00 0.00 O ATOM 257 CB ASN A 18 -4.790 -4.593 -2.471 1.00 0.00 C ATOM 258 CG ASN A 18 -3.859 -4.928 -1.319 1.00 0.00 C ATOM 259 OD1 ASN A 18 -4.278 -5.243 -0.213 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.569 -4.883 -1.545 1.00 0.00 N ATOM 0 H ASN A 18 -3.514 -6.056 -3.986 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.819 -6.499 -2.362 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.241 -4.027 -3.223 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.591 -3.948 -2.109 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.912 -5.111 -0.799 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.222 -4.620 -2.467 1.00 0.00 H new ATOM 267 N TYR A 19 -6.340 -5.400 -5.382 1.00 0.00 N ATOM 268 CA TYR A 19 -7.416 -5.007 -6.299 1.00 0.00 C ATOM 269 C TYR A 19 -8.397 -6.150 -6.561 1.00 0.00 C ATOM 270 O TYR A 19 -9.568 -5.902 -6.864 1.00 0.00 O ATOM 271 CB TYR A 19 -6.827 -4.632 -7.643 1.00 0.00 C ATOM 272 CG TYR A 19 -6.312 -3.242 -7.865 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.998 -3.120 -8.320 1.00 0.00 C ATOM 274 CD2 TYR A 19 -7.217 -2.180 -8.009 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.659 -2.067 -9.178 1.00 0.00 C ATOM 276 CE2 TYR A 19 -6.846 -1.051 -8.768 1.00 0.00 C ATOM 277 CZ TYR A 19 -5.599 -1.042 -9.436 1.00 0.00 C ATOM 278 OH TYR A 19 -5.301 -0.030 -10.293 1.00 0.00 O ATOM 0 H TYR A 19 -5.460 -5.649 -5.834 1.00 0.00 H new ATOM 0 HA TYR A 19 -7.938 -4.174 -5.828 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.005 -5.320 -7.842 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.590 -4.821 -8.398 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.248 -3.833 -8.012 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -8.190 -2.227 -7.542 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.684 -2.037 -9.641 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -7.508 -0.201 -8.839 1.00 0.00 H new ATOM 0 HH TYR A 19 -6.063 0.584 -10.352 1.00 0.00 H new ATOM 288 N CYS A 20 -7.909 -7.394 -6.525 1.00 0.00 N ATOM 289 CA CYS A 20 -8.685 -8.552 -6.931 1.00 0.00 C ATOM 290 C CYS A 20 -9.996 -8.681 -6.146 1.00 0.00 C ATOM 291 O CYS A 20 -10.029 -8.544 -4.919 1.00 0.00 O ATOM 292 CB CYS A 20 -7.895 -9.853 -6.796 1.00 0.00 C ATOM 293 SG CYS A 20 -6.182 -9.876 -7.370 1.00 0.00 S ATOM 0 H CYS A 20 -6.964 -7.618 -6.212 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.920 -8.387 -7.983 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.897 -10.136 -5.743 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.437 -10.629 -7.336 1.00 0.00 H new ATOM 385 N GLN B 4 7.947 -2.678 -10.934 1.00 0.00 N ATOM 386 CA GLN B 4 7.776 -1.780 -12.089 1.00 0.00 C ATOM 387 C GLN B 4 6.740 -0.673 -11.843 1.00 0.00 C ATOM 388 O GLN B 4 5.808 -0.852 -11.055 1.00 0.00 O ATOM 389 CB GLN B 4 7.401 -2.601 -13.346 1.00 0.00 C ATOM 390 CG GLN B 4 6.280 -3.637 -13.130 1.00 0.00 C ATOM 391 CD GLN B 4 5.913 -4.418 -14.392 1.00 0.00 C ATOM 392 OE1 GLN B 4 6.525 -4.318 -15.445 1.00 0.00 O ATOM 393 NE2 GLN B 4 4.886 -5.238 -14.331 1.00 0.00 N ATOM 0 HA GLN B 4 8.731 -1.279 -12.246 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.094 -1.913 -14.134 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.291 -3.119 -13.704 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.591 -4.339 -12.356 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.392 -3.126 -12.759 1.00 0.00 H new ATOM 0 HE21 GLN B 4 4.362 -5.336 -13.461 1.00 0.00 H new ATOM 0 HE22 GLN B 4 4.614 -5.776 -15.154 1.00 0.00 H new ATOM 402 N HIS B 5 6.896 0.458 -12.538 1.00 0.00 N ATOM 403 CA HIS B 5 5.928 1.560 -12.585 1.00 0.00 C ATOM 404 C HIS B 5 4.977 1.421 -13.787 1.00 0.00 C ATOM 405 O HIS B 5 5.390 1.035 -14.882 1.00 0.00 O ATOM 406 CB HIS B 5 6.649 2.912 -12.551 1.00 0.00 C ATOM 407 CG HIS B 5 7.785 3.068 -13.536 1.00 0.00 C ATOM 408 ND1 HIS B 5 9.106 3.297 -13.218 1.00 0.00 N ATOM 409 CD2 HIS B 5 7.707 3.007 -14.901 1.00 0.00 C ATOM 410 CE1 HIS B 5 9.812 3.367 -14.360 1.00 0.00 C ATOM 411 NE2 HIS B 5 8.998 3.195 -15.418 1.00 0.00 N ATOM 0 H HIS B 5 7.727 0.638 -13.102 1.00 0.00 H new ATOM 0 HA HIS B 5 5.301 1.510 -11.695 1.00 0.00 H new ATOM 0 HB2 HIS B 5 5.918 3.699 -12.738 1.00 0.00 H new ATOM 0 HB3 HIS B 5 7.038 3.071 -11.545 1.00 0.00 H new ATOM 0 HD2 HIS B 5 6.809 2.843 -15.479 1.00 0.00 H new ATOM 0 HE1 HIS B 5 10.877 3.537 -14.420 1.00 0.00 H new ATOM 0 HE2 HIS B 5 9.267 3.200 -16.402 1.00 0.00 H new ATOM 419 N LEU B 6 3.688 1.694 -13.574 1.00 0.00 N ATOM 420 CA LEU B 6 2.574 1.399 -14.483 1.00 0.00 C ATOM 421 C LEU B 6 1.375 2.335 -14.256 1.00 0.00 C ATOM 422 O LEU B 6 0.927 2.521 -13.129 1.00 0.00 O ATOM 423 CB LEU B 6 2.068 -0.023 -14.201 1.00 0.00 C ATOM 424 CG LEU B 6 3.112 -1.126 -14.170 1.00 0.00 C ATOM 425 CD1 LEU B 6 2.507 -2.349 -13.480 1.00 0.00 C ATOM 426 CD2 LEU B 6 3.647 -1.580 -15.527 1.00 0.00 C ATOM 0 H LEU B 6 3.375 2.151 -12.718 1.00 0.00 H new ATOM 0 HA LEU B 6 2.948 1.524 -15.499 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.552 -0.016 -13.241 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.327 -0.277 -14.959 1.00 0.00 H new ATOM 0 HG LEU B 6 3.962 -0.696 -13.640 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.244 -3.151 -13.449 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.215 -2.086 -12.463 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.630 -2.683 -14.035 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.385 -2.369 -15.382 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.825 -1.959 -16.134 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.114 -0.736 -16.035 1.00 0.00 H new ATOM 438 N CYS B 7 0.778 2.831 -15.332 1.00 0.00 N ATOM 439 CA CYS B 7 -0.443 3.646 -15.314 1.00 0.00 C ATOM 440 C CYS B 7 -1.560 2.938 -16.091 1.00 0.00 C ATOM 441 O CYS B 7 -1.308 2.420 -17.182 1.00 0.00 O ATOM 442 CB CYS B 7 -0.152 5.030 -15.918 1.00 0.00 C ATOM 443 SG CYS B 7 -0.568 6.432 -14.846 1.00 0.00 S ATOM 0 H CYS B 7 1.137 2.676 -16.274 1.00 0.00 H new ATOM 0 HA CYS B 7 -0.774 3.778 -14.284 1.00 0.00 H new ATOM 0 HB2 CYS B 7 0.907 5.085 -16.170 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -0.707 5.127 -16.851 1.00 0.00 H new ATOM 448 N GLY B 8 -2.787 2.916 -15.555 1.00 0.00 N ATOM 449 CA GLY B 8 -3.990 2.474 -16.280 1.00 0.00 C ATOM 450 C GLY B 8 -3.855 1.069 -16.879 1.00 0.00 C ATOM 451 O GLY B 8 -3.737 0.091 -16.146 1.00 0.00 O ATOM 0 H GLY B 8 -2.977 3.207 -14.596 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.842 2.491 -15.601 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.205 3.183 -17.079 1.00 0.00 H new ATOM 455 N SER B 9 -3.826 0.966 -18.209 1.00 0.00 N ATOM 456 CA SER B 9 -3.661 -0.290 -18.956 1.00 0.00 C ATOM 457 C SER B 9 -2.403 -1.089 -18.582 1.00 0.00 C ATOM 458 O SER B 9 -2.467 -2.312 -18.490 1.00 0.00 O ATOM 459 CB SER B 9 -3.582 0.027 -20.453 1.00 0.00 C ATOM 460 OG SER B 9 -4.724 0.760 -20.877 1.00 0.00 O ATOM 0 H SER B 9 -3.919 1.778 -18.819 1.00 0.00 H new ATOM 0 HA SER B 9 -4.523 -0.905 -18.699 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.679 0.601 -20.660 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.508 -0.900 -21.022 1.00 0.00 H new ATOM 0 HG SER B 9 -4.652 0.953 -21.835 1.00 0.00 H new ATOM 466 N HIS B 10 -1.274 -0.421 -18.309 1.00 0.00 N ATOM 467 CA HIS B 10 -0.065 -1.089 -17.804 1.00 0.00 C ATOM 468 C HIS B 10 -0.269 -1.612 -16.388 1.00 0.00 C ATOM 469 O HIS B 10 0.227 -2.678 -16.033 1.00 0.00 O ATOM 470 CB HIS B 10 1.115 -0.110 -17.773 1.00 0.00 C ATOM 471 CG HIS B 10 1.497 0.423 -19.119 1.00 0.00 C ATOM 472 ND1 HIS B 10 2.231 -0.203 -20.098 1.00 0.00 N ATOM 473 CD2 HIS B 10 1.136 1.646 -19.595 1.00 0.00 C ATOM 474 CE1 HIS B 10 2.314 0.634 -21.150 1.00 0.00 C ATOM 475 NE2 HIS B 10 1.656 1.780 -20.890 1.00 0.00 N ATOM 0 H HIS B 10 -1.172 0.587 -18.430 1.00 0.00 H new ATOM 0 HA HIS B 10 0.142 -1.921 -18.477 1.00 0.00 H new ATOM 0 HB2 HIS B 10 0.864 0.726 -17.120 1.00 0.00 H new ATOM 0 HB3 HIS B 10 1.978 -0.610 -17.333 1.00 0.00 H new ATOM 0 HD2 HIS B 10 0.551 2.384 -19.067 1.00 0.00 H new ATOM 0 HE1 HIS B 10 2.834 0.417 -22.071 1.00 0.00 H new ATOM 0 HE2 HIS B 10 1.556 2.584 -21.510 1.00 0.00 H new ATOM 483 N LEU B 11 -0.992 -0.856 -15.564 1.00 0.00 N ATOM 484 CA LEU B 11 -1.219 -1.179 -14.161 1.00 0.00 C ATOM 485 C LEU B 11 -2.131 -2.411 -14.096 1.00 0.00 C ATOM 486 O LEU B 11 -1.837 -3.365 -13.380 1.00 0.00 O ATOM 487 CB LEU B 11 -1.778 0.073 -13.467 1.00 0.00 C ATOM 488 CG LEU B 11 -1.326 0.287 -12.016 1.00 0.00 C ATOM 489 CD1 LEU B 11 -2.195 1.375 -11.412 1.00 0.00 C ATOM 490 CD2 LEU B 11 -1.456 -0.967 -11.168 1.00 0.00 C ATOM 0 H LEU B 11 -1.442 0.010 -15.859 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.306 -1.444 -13.628 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.491 0.948 -14.050 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.867 0.021 -13.485 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.271 0.562 -12.028 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.895 1.548 -10.378 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.076 2.295 -11.984 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.239 1.064 -11.439 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.122 -0.756 -10.152 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.498 -1.286 -11.148 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.841 -1.760 -11.594 1.00 0.00 H new ATOM 502 N VAL B 12 -3.152 -2.449 -14.959 1.00 0.00 N ATOM 503 CA VAL B 12 -3.969 -3.639 -15.215 1.00 0.00 C ATOM 504 C VAL B 12 -3.099 -4.769 -15.766 1.00 0.00 C ATOM 505 O VAL B 12 -3.356 -5.910 -15.424 1.00 0.00 O ATOM 506 CB VAL B 12 -5.148 -3.352 -16.177 1.00 0.00 C ATOM 507 CG1 VAL B 12 -5.890 -4.615 -16.624 1.00 0.00 C ATOM 508 CG2 VAL B 12 -6.170 -2.437 -15.489 1.00 0.00 C ATOM 0 H VAL B 12 -3.438 -1.639 -15.509 1.00 0.00 H new ATOM 0 HA VAL B 12 -4.400 -3.944 -14.261 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.708 -2.884 -17.057 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.703 -4.341 -17.296 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.199 -5.279 -17.143 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -6.297 -5.126 -15.751 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.997 -2.238 -16.170 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -6.549 -2.925 -14.591 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -5.691 -1.497 -15.216 1.00 0.00 H new ATOM 518 N GLU B 13 -2.029 -4.531 -16.528 1.00 0.00 N ATOM 519 CA GLU B 13 -1.159 -5.617 -17.018 1.00 0.00 C ATOM 520 C GLU B 13 -0.439 -6.342 -15.862 1.00 0.00 C ATOM 521 O GLU B 13 -0.116 -7.527 -15.992 1.00 0.00 O ATOM 522 CB GLU B 13 -0.180 -5.101 -18.084 1.00 0.00 C ATOM 523 CG GLU B 13 0.385 -6.229 -18.957 1.00 0.00 C ATOM 524 CD GLU B 13 1.211 -5.661 -20.125 1.00 0.00 C ATOM 525 OE1 GLU B 13 0.663 -5.496 -21.242 1.00 0.00 O ATOM 526 OE2 GLU B 13 2.422 -5.382 -19.938 1.00 0.00 O ATOM 0 H GLU B 13 -1.739 -3.598 -16.822 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.795 -6.361 -17.497 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.688 -4.375 -18.718 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.642 -4.578 -17.595 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.009 -6.885 -18.351 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.432 -6.837 -19.346 1.00 0.00 H new ATOM 533 N ALA B 14 -0.256 -5.676 -14.715 1.00 0.00 N ATOM 534 CA ALA B 14 0.168 -6.329 -13.483 1.00 0.00 C ATOM 535 C ALA B 14 -1.041 -6.910 -12.742 1.00 0.00 C ATOM 536 O ALA B 14 -1.072 -8.098 -12.461 1.00 0.00 O ATOM 537 CB ALA B 14 0.953 -5.325 -12.641 1.00 0.00 C ATOM 0 H ALA B 14 -0.399 -4.670 -14.621 1.00 0.00 H new ATOM 0 HA ALA B 14 0.824 -7.171 -13.703 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.277 -5.801 -11.715 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.826 -4.986 -13.199 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.318 -4.471 -12.407 1.00 0.00 H new ATOM 543 N LEU B 15 -2.084 -6.126 -12.503 1.00 0.00 N ATOM 544 CA LEU B 15 -3.322 -6.525 -11.849 1.00 0.00 C ATOM 545 C LEU B 15 -3.894 -7.851 -12.392 1.00 0.00 C ATOM 546 O LEU B 15 -4.160 -8.784 -11.648 1.00 0.00 O ATOM 547 CB LEU B 15 -4.303 -5.370 -12.112 1.00 0.00 C ATOM 548 CG LEU B 15 -5.297 -5.107 -11.003 1.00 0.00 C ATOM 549 CD1 LEU B 15 -6.258 -4.010 -11.453 1.00 0.00 C ATOM 550 CD2 LEU B 15 -6.025 -6.366 -10.621 1.00 0.00 C ATOM 0 H LEU B 15 -2.089 -5.143 -12.775 1.00 0.00 H new ATOM 0 HA LEU B 15 -3.149 -6.706 -10.788 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.730 -4.460 -12.288 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.853 -5.583 -13.029 1.00 0.00 H new ATOM 0 HG LEU B 15 -4.770 -4.770 -10.110 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -6.980 -3.811 -10.661 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -5.697 -3.101 -11.669 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -6.784 -4.333 -12.351 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -6.733 -6.148 -9.822 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -6.562 -6.753 -11.487 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -5.308 -7.111 -10.277 1.00 0.00 H new ATOM 562 N TYR B 16 -3.998 -7.950 -13.710 1.00 0.00 N ATOM 563 CA TYR B 16 -4.530 -9.076 -14.484 1.00 0.00 C ATOM 564 C TYR B 16 -3.675 -10.339 -14.318 1.00 0.00 C ATOM 565 O TYR B 16 -4.203 -11.451 -14.339 1.00 0.00 O ATOM 566 CB TYR B 16 -4.585 -8.577 -15.944 1.00 0.00 C ATOM 567 CG TYR B 16 -5.383 -9.357 -16.968 1.00 0.00 C ATOM 568 CD1 TYR B 16 -5.055 -10.688 -17.292 1.00 0.00 C ATOM 569 CD2 TYR B 16 -6.410 -8.700 -17.679 1.00 0.00 C ATOM 570 CE1 TYR B 16 -5.797 -11.388 -18.260 1.00 0.00 C ATOM 571 CE2 TYR B 16 -7.163 -9.402 -18.643 1.00 0.00 C ATOM 572 CZ TYR B 16 -6.865 -10.754 -18.928 1.00 0.00 C ATOM 573 OH TYR B 16 -7.595 -11.432 -19.857 1.00 0.00 O ATOM 0 H TYR B 16 -3.691 -7.190 -14.317 1.00 0.00 H new ATOM 0 HA TYR B 16 -5.519 -9.376 -14.138 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.979 -7.561 -15.927 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -3.559 -8.515 -16.307 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -4.229 -11.174 -16.794 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -6.620 -7.658 -17.485 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -5.548 -12.413 -18.492 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -7.968 -8.906 -19.164 1.00 0.00 H new ATOM 0 HH TYR B 16 -8.292 -10.845 -20.218 1.00 0.00 H new ATOM 583 N LEU B 17 -2.377 -10.172 -14.059 1.00 0.00 N ATOM 584 CA LEU B 17 -1.420 -11.247 -13.810 1.00 0.00 C ATOM 585 C LEU B 17 -1.481 -11.694 -12.344 1.00 0.00 C ATOM 586 O LEU B 17 -1.470 -12.881 -12.030 1.00 0.00 O ATOM 587 CB LEU B 17 -0.026 -10.687 -14.133 1.00 0.00 C ATOM 588 CG LEU B 17 1.132 -11.671 -13.900 1.00 0.00 C ATOM 589 CD1 LEU B 17 1.023 -12.941 -14.742 1.00 0.00 C ATOM 590 CD2 LEU B 17 2.462 -10.983 -14.220 1.00 0.00 C ATOM 0 H LEU B 17 -1.949 -9.247 -14.016 1.00 0.00 H new ATOM 0 HA LEU B 17 -1.648 -12.116 -14.428 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.010 -10.369 -15.175 1.00 0.00 H new ATOM 0 HB3 LEU B 17 0.143 -9.798 -13.526 1.00 0.00 H new ATOM 0 HG LEU B 17 1.081 -11.968 -12.852 1.00 0.00 H new ATOM 0 HD11 LEU B 17 1.871 -13.592 -14.530 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.096 -13.461 -14.498 1.00 0.00 H new ATOM 0 HD13 LEU B 17 1.024 -12.678 -15.800 1.00 0.00 H new ATOM 0 HD21 LEU B 17 3.282 -11.682 -14.054 1.00 0.00 H new ATOM 0 HD22 LEU B 17 2.464 -10.661 -15.261 1.00 0.00 H new ATOM 0 HD23 LEU B 17 2.588 -10.115 -13.572 1.00 0.00 H new ATOM 602 N VAL B 18 -1.571 -10.700 -11.466 1.00 0.00 N ATOM 603 CA VAL B 18 -1.606 -10.805 -10.007 1.00 0.00 C ATOM 604 C VAL B 18 -2.907 -11.454 -9.530 1.00 0.00 C ATOM 605 O VAL B 18 -2.900 -12.274 -8.610 1.00 0.00 O ATOM 606 CB VAL B 18 -1.376 -9.387 -9.432 1.00 0.00 C ATOM 607 CG1 VAL B 18 -1.658 -9.390 -7.942 1.00 0.00 C ATOM 608 CG2 VAL B 18 0.098 -9.046 -9.699 1.00 0.00 C ATOM 0 H VAL B 18 -1.625 -9.730 -11.775 1.00 0.00 H new ATOM 0 HA VAL B 18 -0.817 -11.462 -9.642 1.00 0.00 H new ATOM 0 HB VAL B 18 -2.035 -8.652 -9.893 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -1.495 -8.390 -7.539 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -2.692 -9.688 -7.768 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -0.989 -10.094 -7.447 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.317 -8.051 -9.312 1.00 0.00 H new ATOM 0 HG22 VAL B 18 0.736 -9.777 -9.203 1.00 0.00 H new ATOM 0 HG23 VAL B 18 0.288 -9.068 -10.772 1.00 0.00 H new ATOM 618 N CYS B 19 -4.000 -11.160 -10.222 1.00 0.00 N ATOM 619 CA CYS B 19 -5.299 -11.808 -10.043 1.00 0.00 C ATOM 620 C CYS B 19 -5.460 -13.045 -10.938 1.00 0.00 C ATOM 621 O CYS B 19 -6.353 -13.858 -10.699 1.00 0.00 O ATOM 622 CB CYS B 19 -6.390 -10.776 -10.317 1.00 0.00 C ATOM 623 SG CYS B 19 -6.336 -9.292 -9.291 1.00 0.00 S ATOM 0 H CYS B 19 -4.011 -10.442 -10.947 1.00 0.00 H new ATOM 0 HA CYS B 19 -5.378 -12.171 -9.018 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -6.326 -10.475 -11.363 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -7.360 -11.254 -10.181 1.00 0.00 H new ATOM 674 N GLY B 23 -10.574 -12.109 -11.224 1.00 0.00 N ATOM 675 CA GLY B 23 -11.414 -10.908 -11.241 1.00 0.00 C ATOM 676 C GLY B 23 -10.922 -9.808 -10.304 1.00 0.00 C ATOM 677 O GLY B 23 -10.211 -10.060 -9.332 1.00 0.00 O ATOM 0 HA2 GLY B 23 -11.455 -10.517 -12.258 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -12.432 -11.182 -10.964 1.00 0.00 H new ATOM 681 N PHE B 24 -11.264 -8.566 -10.646 1.00 0.00 N ATOM 682 CA PHE B 24 -10.771 -7.305 -10.081 1.00 0.00 C ATOM 683 C PHE B 24 -11.556 -6.084 -10.596 1.00 0.00 C ATOM 684 O PHE B 24 -12.346 -6.175 -11.539 1.00 0.00 O ATOM 685 CB PHE B 24 -9.299 -7.128 -10.488 1.00 0.00 C ATOM 686 CG PHE B 24 -8.992 -7.175 -11.974 1.00 0.00 C ATOM 687 CD1 PHE B 24 -8.790 -5.983 -12.696 1.00 0.00 C ATOM 688 CD2 PHE B 24 -8.785 -8.413 -12.614 1.00 0.00 C ATOM 689 CE1 PHE B 24 -8.368 -6.025 -14.036 1.00 0.00 C ATOM 690 CE2 PHE B 24 -8.435 -8.459 -13.972 1.00 0.00 C ATOM 691 CZ PHE B 24 -8.217 -7.264 -14.679 1.00 0.00 C ATOM 0 H PHE B 24 -11.948 -8.400 -11.384 1.00 0.00 H new ATOM 0 HA PHE B 24 -10.894 -7.358 -8.999 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -8.951 -6.171 -10.099 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -8.714 -7.904 -9.995 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -8.960 -5.030 -12.217 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -8.896 -9.331 -12.056 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -8.161 -5.109 -14.569 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -8.333 -9.410 -14.473 1.00 0.00 H new ATOM 0 HZ PHE B 24 -7.932 -7.299 -15.720 1.00 0.00 H new