USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 277 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 GLN : amide:sc= -0.0179 K(o=-0.018,f=-1.5!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 84:sc= 0.834 USER MOD Single : A 12 SER OG : rot 180:sc= 0.00621 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.274 K(o=0.27,f=-6.7!) USER MOD Single : A 18 ASN : amide:sc= -0.0184 X(o=-0.018,f=-0.0025) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.299 USER MOD Single : B 3 ASN : amide:sc= -0.0854 K(o=-0.085,f=-1.5) USER MOD Single : B 4 GLN : amide:sc= -0.0208 X(o=-0.021,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -0.137 K(o=-0.14,f=-0.96) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0183 USER MOD Single : B 10 HIS : no HD1:sc= -0.276 X(o=-0.28,f=-0.15) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 19 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 9 N ILE A 2 2.065 -0.392 -2.480 1.00 25.00 N ATOM 10 CA ILE A 2 1.209 -0.808 -3.599 1.00 25.00 C ATOM 11 C ILE A 2 1.235 -2.326 -3.845 1.00 25.00 C ATOM 12 O ILE A 2 0.227 -2.930 -4.214 1.00 25.00 O ATOM 13 CB ILE A 2 1.627 -0.017 -4.903 1.00 25.00 C ATOM 14 CG1 ILE A 2 0.648 -0.267 -6.071 1.00 25.00 C ATOM 15 CG2 ILE A 2 3.067 -0.388 -5.348 1.00 25.00 C ATOM 16 CD1 ILE A 2 -0.714 0.424 -5.932 1.00 25.00 C ATOM 0 HA ILE A 2 0.180 -0.565 -3.334 1.00 25.00 H new ATOM 0 HB ILE A 2 1.592 1.042 -4.646 1.00 25.00 H new ATOM 0 HG12 ILE A 2 1.116 0.068 -6.996 1.00 25.00 H new ATOM 0 HG13 ILE A 2 0.486 -1.341 -6.167 1.00 25.00 H new ATOM 0 HG21 ILE A 2 3.326 0.172 -6.247 1.00 25.00 H new ATOM 0 HG22 ILE A 2 3.769 -0.140 -4.552 1.00 25.00 H new ATOM 0 HG23 ILE A 2 3.119 -1.456 -5.558 1.00 25.00 H new ATOM 0 HD11 ILE A 2 -1.331 0.189 -6.799 1.00 25.00 H new ATOM 0 HD12 ILE A 2 -1.210 0.072 -5.028 1.00 25.00 H new ATOM 0 HD13 ILE A 2 -0.570 1.503 -5.870 1.00 25.00 H new ATOM 28 N VAL A 3 2.382 -2.956 -3.598 1.00 25.00 N ATOM 29 CA VAL A 3 2.505 -4.394 -3.772 1.00 25.00 C ATOM 30 C VAL A 3 1.647 -5.146 -2.757 1.00 25.00 C ATOM 31 O VAL A 3 0.921 -6.072 -3.116 1.00 25.00 O ATOM 32 CB VAL A 3 3.984 -4.793 -3.630 1.00 25.00 C ATOM 33 CG1 VAL A 3 4.178 -6.314 -3.756 1.00 25.00 C ATOM 34 CG2 VAL A 3 4.833 -4.067 -4.679 1.00 25.00 C ATOM 0 H VAL A 3 3.233 -2.493 -3.279 1.00 25.00 H new ATOM 0 HA VAL A 3 2.148 -4.663 -4.766 1.00 25.00 H new ATOM 0 HB VAL A 3 4.310 -4.496 -2.633 1.00 25.00 H new ATOM 0 HG11 VAL A 3 5.236 -6.556 -3.650 1.00 25.00 H new ATOM 0 HG12 VAL A 3 3.610 -6.819 -2.975 1.00 25.00 H new ATOM 0 HG13 VAL A 3 3.826 -6.646 -4.733 1.00 25.00 H new ATOM 0 HG21 VAL A 3 5.877 -4.359 -4.567 1.00 25.00 H new ATOM 0 HG22 VAL A 3 4.486 -4.335 -5.677 1.00 25.00 H new ATOM 0 HG23 VAL A 3 4.740 -2.990 -4.540 1.00 25.00 H new ATOM 44 N GLU A 4 1.678 -4.727 -1.497 1.00 25.00 N ATOM 45 CA GLU A 4 0.880 -5.386 -0.452 1.00 25.00 C ATOM 46 C GLU A 4 -0.611 -5.121 -0.644 1.00 25.00 C ATOM 47 O GLU A 4 -1.456 -5.941 -0.298 1.00 25.00 O ATOM 48 CB GLU A 4 1.325 -4.881 0.919 1.00 25.00 C ATOM 49 CG GLU A 4 2.753 -5.297 1.261 1.00 25.00 C ATOM 50 CD GLU A 4 3.244 -4.651 2.523 1.00 25.00 C ATOM 51 OE1 GLU A 4 3.896 -3.653 2.538 1.00 25.00 O ATOM 52 OE2 GLU A 4 2.876 -5.252 3.592 1.00 25.00 O ATOM 0 H GLU A 4 2.240 -3.941 -1.169 1.00 25.00 H new ATOM 0 HA GLU A 4 1.041 -6.462 -0.521 1.00 25.00 H new ATOM 0 HB2 GLU A 4 1.251 -3.794 0.943 1.00 25.00 H new ATOM 0 HB3 GLU A 4 0.646 -5.264 1.681 1.00 25.00 H new ATOM 0 HG2 GLU A 4 2.798 -6.381 1.368 1.00 25.00 H new ATOM 0 HG3 GLU A 4 3.415 -5.030 0.437 1.00 25.00 H new ATOM 60 N GLN A 5 -0.921 -3.962 -1.197 1.00 25.00 N ATOM 61 CA GLN A 5 -2.313 -3.562 -1.417 1.00 25.00 C ATOM 62 C GLN A 5 -2.937 -4.246 -2.617 1.00 25.00 C ATOM 63 O GLN A 5 -4.089 -4.647 -2.561 1.00 25.00 O ATOM 64 CB GLN A 5 -2.371 -2.045 -1.615 1.00 25.00 C ATOM 65 CG GLN A 5 -2.209 -1.259 -0.309 1.00 25.00 C ATOM 66 CD GLN A 5 -3.486 -1.160 0.499 1.00 25.00 C ATOM 67 OE1 GLN A 5 -4.566 -1.439 0.021 1.00 25.00 O ATOM 68 NE2 GLN A 5 -3.359 -0.728 1.722 1.00 25.00 N ATOM 0 H GLN A 5 -0.232 -3.276 -1.505 1.00 25.00 H new ATOM 0 HA GLN A 5 -2.883 -3.866 -0.539 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -1.588 -1.746 -2.311 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -3.324 -1.781 -2.075 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -1.440 -1.735 0.299 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -1.856 -0.254 -0.540 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -2.435 -0.503 2.090 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -4.184 -0.615 2.311 1.00 25.00 H new ATOM 77 N CYS A 6 -2.192 -4.363 -3.709 1.00 25.00 N ATOM 78 CA CYS A 6 -2.736 -4.891 -4.954 1.00 25.00 C ATOM 79 C CYS A 6 -2.289 -6.294 -5.340 1.00 25.00 C ATOM 80 O CYS A 6 -3.062 -7.042 -5.912 1.00 25.00 O ATOM 81 CB CYS A 6 -2.376 -3.936 -6.085 1.00 25.00 C ATOM 82 SG CYS A 6 -3.155 -2.308 -5.905 1.00 25.00 S ATOM 0 H CYS A 6 -1.208 -4.099 -3.758 1.00 25.00 H new ATOM 0 HA CYS A 6 -3.810 -4.971 -4.785 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.293 -3.814 -6.120 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -2.678 -4.375 -7.036 1.00 25.00 H new ATOM 87 N CYS A 7 -1.031 -6.646 -5.111 1.00 25.00 N ATOM 88 CA CYS A 7 -0.550 -7.961 -5.522 1.00 25.00 C ATOM 89 C CYS A 7 -1.008 -8.943 -4.465 1.00 25.00 C ATOM 90 O CYS A 7 -1.688 -9.926 -4.754 1.00 25.00 O ATOM 91 CB CYS A 7 0.974 -7.963 -5.680 1.00 25.00 C ATOM 92 SG CYS A 7 1.650 -9.440 -6.499 1.00 25.00 S ATOM 0 H CYS A 7 -0.337 -6.055 -4.653 1.00 25.00 H new ATOM 0 HA CYS A 7 -0.953 -8.240 -6.496 1.00 25.00 H new ATOM 0 HB2 CYS A 7 1.268 -7.081 -6.250 1.00 25.00 H new ATOM 0 HB3 CYS A 7 1.428 -7.871 -4.693 1.00 25.00 H new ATOM 97 N THR A 8 -0.679 -8.626 -3.225 1.00 25.00 N ATOM 98 CA THR A 8 -1.035 -9.466 -2.082 1.00 25.00 C ATOM 99 C THR A 8 -2.533 -9.406 -1.755 1.00 25.00 C ATOM 100 O THR A 8 -3.148 -10.439 -1.485 1.00 25.00 O ATOM 101 CB THR A 8 -0.221 -9.007 -0.851 1.00 25.00 C ATOM 102 OG1 THR A 8 1.163 -8.946 -1.200 1.00 25.00 O ATOM 103 CG2 THR A 8 -0.365 -9.956 0.311 1.00 25.00 C ATOM 0 H THR A 8 -0.160 -7.784 -2.977 1.00 25.00 H new ATOM 0 HA THR A 8 -0.801 -10.499 -2.341 1.00 25.00 H new ATOM 0 HB THR A 8 -0.604 -8.031 -0.553 1.00 25.00 H new ATOM 0 HG1 THR A 8 1.684 -8.654 -0.423 1.00 25.00 H new ATOM 0 HG21 THR A 8 0.224 -9.593 1.153 1.00 25.00 H new ATOM 0 HG22 THR A 8 -1.414 -10.018 0.602 1.00 25.00 H new ATOM 0 HG23 THR A 8 -0.010 -10.945 0.020 1.00 25.00 H new ATOM 111 N SER A 9 -3.116 -8.218 -1.788 1.00 25.00 N ATOM 112 CA SER A 9 -4.526 -8.039 -1.431 1.00 25.00 C ATOM 113 C SER A 9 -5.326 -7.510 -2.602 1.00 25.00 C ATOM 114 O SER A 9 -4.833 -7.439 -3.706 1.00 25.00 O ATOM 115 CB SER A 9 -4.639 -7.084 -0.245 1.00 25.00 C ATOM 116 OG SER A 9 -3.675 -7.399 0.742 1.00 25.00 O ATOM 0 H SER A 9 -2.639 -7.358 -2.058 1.00 25.00 H new ATOM 0 HA SER A 9 -4.936 -9.011 -1.157 1.00 25.00 H new ATOM 0 HB2 SER A 9 -4.499 -6.057 -0.583 1.00 25.00 H new ATOM 0 HB3 SER A 9 -5.639 -7.145 0.184 1.00 25.00 H new ATOM 0 HG SER A 9 -2.822 -6.974 0.514 1.00 25.00 H new ATOM 122 N ILE A 10 -6.581 -7.178 -2.357 1.00 25.00 N ATOM 123 CA ILE A 10 -7.466 -6.630 -3.390 1.00 25.00 C ATOM 124 C ILE A 10 -7.414 -5.117 -3.282 1.00 25.00 C ATOM 125 O ILE A 10 -7.535 -4.577 -2.185 1.00 25.00 O ATOM 126 CB ILE A 10 -8.945 -7.098 -3.171 1.00 25.00 C ATOM 127 CG1 ILE A 10 -9.077 -8.628 -3.299 1.00 25.00 C ATOM 128 CG2 ILE A 10 -9.904 -6.380 -4.180 1.00 25.00 C ATOM 129 CD1 ILE A 10 -8.830 -9.197 -4.691 1.00 25.00 C ATOM 0 H ILE A 10 -7.022 -7.277 -1.442 1.00 25.00 H new ATOM 0 HA ILE A 10 -7.138 -6.977 -4.370 1.00 25.00 H new ATOM 0 HB ILE A 10 -9.233 -6.822 -2.157 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -8.376 -9.094 -2.606 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -10.079 -8.916 -2.981 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -10.927 -6.718 -4.013 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -9.849 -5.302 -4.030 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -9.605 -6.620 -5.200 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -8.949 -10.280 -4.668 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -9.547 -8.769 -5.392 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -7.818 -8.950 -5.011 1.00 25.00 H new ATOM 141 N CYS A 11 -7.261 -4.435 -4.406 1.00 25.00 N ATOM 142 CA CYS A 11 -7.282 -2.965 -4.414 1.00 25.00 C ATOM 143 C CYS A 11 -8.152 -2.536 -5.581 1.00 25.00 C ATOM 144 O CYS A 11 -8.403 -3.332 -6.488 1.00 25.00 O ATOM 145 CB CYS A 11 -5.876 -2.385 -4.559 1.00 25.00 C ATOM 146 SG CYS A 11 -5.131 -2.694 -6.194 1.00 25.00 S ATOM 0 H CYS A 11 -7.122 -4.863 -5.321 1.00 25.00 H new ATOM 0 HA CYS A 11 -7.679 -2.594 -3.469 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -5.914 -1.310 -4.383 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -5.234 -2.812 -3.789 1.00 25.00 H new ATOM 151 N SER A 12 -8.629 -1.297 -5.541 1.00 25.00 N ATOM 152 CA SER A 12 -9.515 -0.777 -6.571 1.00 25.00 C ATOM 153 C SER A 12 -8.959 0.534 -7.108 1.00 25.00 C ATOM 154 O SER A 12 -7.954 1.047 -6.590 1.00 25.00 O ATOM 155 CB SER A 12 -10.923 -0.582 -5.994 1.00 25.00 C ATOM 156 OG SER A 12 -11.876 -0.362 -7.023 1.00 25.00 O ATOM 0 H SER A 12 -8.414 -0.631 -4.799 1.00 25.00 H new ATOM 0 HA SER A 12 -9.579 -1.488 -7.395 1.00 25.00 H new ATOM 0 HB2 SER A 12 -11.206 -1.461 -5.415 1.00 25.00 H new ATOM 0 HB3 SER A 12 -10.923 0.265 -5.308 1.00 25.00 H new ATOM 0 HG SER A 12 -12.764 -0.243 -6.626 1.00 25.00 H new ATOM 162 N LEU A 13 -9.637 1.102 -8.097 1.00 25.00 N ATOM 163 CA LEU A 13 -9.237 2.368 -8.700 1.00 25.00 C ATOM 164 C LEU A 13 -9.141 3.488 -7.656 1.00 25.00 C ATOM 165 O LEU A 13 -8.321 4.386 -7.773 1.00 25.00 O ATOM 166 CB LEU A 13 -10.226 2.760 -9.808 1.00 25.00 C ATOM 167 CG LEU A 13 -11.702 3.006 -9.429 1.00 25.00 C ATOM 168 CD1 LEU A 13 -12.171 4.317 -10.050 1.00 25.00 C ATOM 169 CD2 LEU A 13 -12.588 1.871 -9.896 1.00 25.00 C ATOM 0 H LEU A 13 -10.480 0.698 -8.504 1.00 25.00 H new ATOM 0 HA LEU A 13 -8.245 2.232 -9.132 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -9.850 3.667 -10.281 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -10.205 1.974 -10.563 1.00 25.00 H new ATOM 0 HG LEU A 13 -11.773 3.062 -8.343 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -13.213 4.493 -9.784 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -11.557 5.137 -9.676 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -12.078 4.260 -11.135 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -13.621 2.076 -9.613 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -12.520 1.779 -10.980 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -12.262 0.940 -9.431 1.00 25.00 H new ATOM 181 N TYR A 14 -9.974 3.396 -6.618 1.00 25.00 N ATOM 182 CA TYR A 14 -10.014 4.398 -5.567 1.00 25.00 C ATOM 183 C TYR A 14 -8.660 4.489 -4.869 1.00 25.00 C ATOM 184 O TYR A 14 -8.131 5.575 -4.637 1.00 25.00 O ATOM 185 CB TYR A 14 -11.104 4.038 -4.557 1.00 25.00 C ATOM 186 CG TYR A 14 -11.392 5.131 -3.550 1.00 25.00 C ATOM 187 CD1 TYR A 14 -10.567 5.317 -2.418 1.00 25.00 C ATOM 188 CD2 TYR A 14 -12.491 5.977 -3.727 1.00 25.00 C ATOM 189 CE1 TYR A 14 -10.839 6.360 -1.484 1.00 25.00 C ATOM 190 CE2 TYR A 14 -12.774 7.019 -2.790 1.00 25.00 C ATOM 191 CZ TYR A 14 -11.946 7.193 -1.684 1.00 25.00 C ATOM 192 OH TYR A 14 -12.243 8.199 -0.791 1.00 25.00 O ATOM 0 H TYR A 14 -10.633 2.628 -6.488 1.00 25.00 H new ATOM 0 HA TYR A 14 -10.240 5.368 -6.009 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -12.022 3.803 -5.096 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -10.807 3.135 -4.024 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -9.722 4.663 -2.259 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -13.135 5.841 -4.583 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -10.196 6.506 -0.629 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -13.625 7.667 -2.939 1.00 25.00 H new ATOM 0 HH TYR A 14 -13.045 8.676 -1.091 1.00 25.00 H new ATOM 202 N GLN A 15 -8.099 3.337 -4.535 1.00 25.00 N ATOM 203 CA GLN A 15 -6.810 3.302 -3.866 1.00 25.00 C ATOM 204 C GLN A 15 -5.759 3.712 -4.872 1.00 25.00 C ATOM 205 O GLN A 15 -4.868 4.491 -4.559 1.00 25.00 O ATOM 206 CB GLN A 15 -6.500 1.900 -3.316 1.00 25.00 C ATOM 207 CG GLN A 15 -7.337 1.507 -2.077 1.00 25.00 C ATOM 208 CD GLN A 15 -8.793 1.235 -2.415 1.00 25.00 C ATOM 209 OE1 GLN A 15 -9.116 0.778 -3.510 1.00 25.00 O ATOM 210 NE2 GLN A 15 -9.676 1.531 -1.498 1.00 25.00 N ATOM 0 H GLN A 15 -8.512 2.422 -4.715 1.00 25.00 H new ATOM 0 HA GLN A 15 -6.821 3.984 -3.016 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -6.671 1.167 -4.104 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -5.442 1.849 -3.057 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -6.903 0.619 -1.617 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -7.283 2.307 -1.339 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -9.372 1.909 -0.600 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -10.669 1.384 -1.680 1.00 25.00 H new ATOM 219 N LEU A 16 -5.880 3.195 -6.083 1.00 25.00 N ATOM 220 CA LEU A 16 -4.893 3.443 -7.125 1.00 25.00 C ATOM 221 C LEU A 16 -4.655 4.910 -7.426 1.00 25.00 C ATOM 222 O LEU A 16 -3.518 5.305 -7.660 1.00 25.00 O ATOM 223 CB LEU A 16 -5.266 2.728 -8.399 1.00 25.00 C ATOM 224 CG LEU A 16 -4.345 1.533 -8.638 1.00 25.00 C ATOM 225 CD1 LEU A 16 -4.592 0.428 -7.615 1.00 25.00 C ATOM 226 CD2 LEU A 16 -4.572 0.984 -10.026 1.00 25.00 C ATOM 0 H LEU A 16 -6.655 2.598 -6.372 1.00 25.00 H new ATOM 0 HA LEU A 16 -3.958 3.050 -6.726 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -6.301 2.390 -8.342 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -5.201 3.417 -9.241 1.00 25.00 H new ATOM 0 HG LEU A 16 -3.316 1.877 -8.534 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -3.921 -0.408 -7.813 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -4.407 0.813 -6.612 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -5.625 0.089 -7.688 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -3.913 0.132 -10.192 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -5.610 0.665 -10.126 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -4.357 1.758 -10.763 1.00 25.00 H new ATOM 238 N GLU A 17 -5.701 5.722 -7.378 1.00 25.00 N ATOM 239 CA GLU A 17 -5.549 7.158 -7.603 1.00 25.00 C ATOM 240 C GLU A 17 -4.593 7.806 -6.596 1.00 25.00 C ATOM 241 O GLU A 17 -3.914 8.770 -6.930 1.00 25.00 O ATOM 242 CB GLU A 17 -6.914 7.851 -7.533 1.00 25.00 C ATOM 243 CG GLU A 17 -7.774 7.600 -8.761 1.00 25.00 C ATOM 244 CD GLU A 17 -9.057 8.381 -8.737 1.00 25.00 C ATOM 245 OE1 GLU A 17 -9.111 9.584 -8.735 1.00 25.00 O ATOM 246 OE2 GLU A 17 -10.112 7.643 -8.707 1.00 25.00 O ATOM 0 H GLU A 17 -6.656 5.419 -7.188 1.00 25.00 H new ATOM 0 HA GLU A 17 -5.119 7.283 -8.597 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -7.446 7.504 -6.647 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -6.764 8.924 -7.415 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -7.209 7.863 -9.655 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -8.002 6.536 -8.829 1.00 25.00 H new ATOM 254 N ASN A 18 -4.518 7.284 -5.375 1.00 25.00 N ATOM 255 CA ASN A 18 -3.639 7.863 -4.343 1.00 25.00 C ATOM 256 C ASN A 18 -2.169 7.613 -4.670 1.00 25.00 C ATOM 257 O ASN A 18 -1.295 8.279 -4.136 1.00 25.00 O ATOM 258 CB ASN A 18 -3.961 7.288 -2.966 1.00 25.00 C ATOM 259 CG ASN A 18 -5.338 7.656 -2.508 1.00 25.00 C ATOM 260 OD1 ASN A 18 -5.684 8.817 -2.433 1.00 25.00 O ATOM 261 ND2 ASN A 18 -6.143 6.671 -2.237 1.00 25.00 N ATOM 0 H ASN A 18 -5.048 6.468 -5.070 1.00 25.00 H new ATOM 0 HA ASN A 18 -3.818 8.938 -4.329 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -3.868 6.202 -2.997 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -3.230 7.650 -2.243 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -7.103 6.861 -1.950 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -5.814 5.708 -2.312 1.00 25.00 H new ATOM 268 N TYR A 19 -1.922 6.686 -5.588 1.00 25.00 N ATOM 269 CA TYR A 19 -0.560 6.373 -6.025 1.00 25.00 C ATOM 270 C TYR A 19 -0.237 7.134 -7.296 1.00 25.00 C ATOM 271 O TYR A 19 0.771 6.889 -7.952 1.00 25.00 O ATOM 272 CB TYR A 19 -0.431 4.866 -6.260 1.00 25.00 C ATOM 273 CG TYR A 19 -0.725 4.080 -5.015 1.00 25.00 C ATOM 274 CD1 TYR A 19 0.234 3.974 -3.998 1.00 25.00 C ATOM 275 CD2 TYR A 19 -1.962 3.436 -4.845 1.00 25.00 C ATOM 276 CE1 TYR A 19 -0.051 3.248 -2.813 1.00 25.00 C ATOM 277 CE2 TYR A 19 -2.250 2.699 -3.685 1.00 25.00 C ATOM 278 CZ TYR A 19 -1.295 2.612 -2.664 1.00 25.00 C ATOM 279 OH TYR A 19 -1.570 1.903 -1.532 1.00 25.00 O ATOM 0 H TYR A 19 -2.647 6.135 -6.047 1.00 25.00 H new ATOM 0 HA TYR A 19 0.146 6.673 -5.251 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -1.115 4.562 -7.052 1.00 25.00 H new ATOM 0 HB3 TYR A 19 0.577 4.637 -6.605 1.00 25.00 H new ATOM 0 HD1 TYR A 19 1.197 4.448 -4.118 1.00 25.00 H new ATOM 0 HD2 TYR A 19 -2.707 3.509 -5.623 1.00 25.00 H new ATOM 0 HE1 TYR A 19 0.687 3.184 -2.027 1.00 25.00 H new ATOM 0 HE2 TYR A 19 -3.203 2.202 -3.581 1.00 25.00 H new ATOM 0 HH TYR A 19 -2.474 1.529 -1.592 1.00 25.00 H new ATOM 337 N VAL B 2 -12.139 -3.019 -12.865 1.00 25.00 N ATOM 338 CA VAL B 2 -12.612 -4.003 -11.886 1.00 25.00 C ATOM 339 C VAL B 2 -11.521 -4.253 -10.857 1.00 25.00 C ATOM 340 O VAL B 2 -10.330 -4.296 -11.184 1.00 25.00 O ATOM 341 CB VAL B 2 -13.071 -5.329 -12.593 1.00 25.00 C ATOM 342 CG1 VAL B 2 -11.939 -5.946 -13.417 1.00 25.00 C ATOM 343 CG2 VAL B 2 -13.589 -6.360 -11.575 1.00 25.00 C ATOM 0 HA VAL B 2 -13.487 -3.608 -11.370 1.00 25.00 H new ATOM 0 HB VAL B 2 -13.886 -5.060 -13.265 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -12.292 -6.861 -13.892 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -11.620 -5.239 -14.183 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -11.098 -6.177 -12.764 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -13.898 -7.265 -12.099 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -12.796 -6.603 -10.868 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -14.440 -5.944 -11.037 1.00 25.00 H new ATOM 353 N ASN B 3 -11.924 -4.337 -9.603 1.00 25.00 N ATOM 354 CA ASN B 3 -10.986 -4.554 -8.505 1.00 25.00 C ATOM 355 C ASN B 3 -10.631 -6.044 -8.463 1.00 25.00 C ATOM 356 O ASN B 3 -11.497 -6.903 -8.596 1.00 25.00 O ATOM 357 CB ASN B 3 -11.592 -4.102 -7.164 1.00 25.00 C ATOM 358 CG ASN B 3 -12.766 -4.946 -6.716 1.00 25.00 C ATOM 359 OD1 ASN B 3 -12.587 -5.893 -5.990 1.00 25.00 O ATOM 360 ND2 ASN B 3 -13.962 -4.572 -7.105 1.00 25.00 N ATOM 0 H ASN B 3 -12.899 -4.258 -9.313 1.00 25.00 H new ATOM 0 HA ASN B 3 -10.086 -3.961 -8.669 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -10.819 -4.133 -6.396 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -11.913 -3.064 -7.251 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -14.784 -5.088 -6.793 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -14.069 -3.765 -7.720 1.00 25.00 H new ATOM 367 N GLN B 4 -9.345 -6.318 -8.367 1.00 25.00 N ATOM 368 CA GLN B 4 -8.826 -7.675 -8.428 1.00 25.00 C ATOM 369 C GLN B 4 -7.390 -7.613 -7.949 1.00 25.00 C ATOM 370 O GLN B 4 -6.864 -6.522 -7.720 1.00 25.00 O ATOM 371 CB GLN B 4 -8.874 -8.206 -9.873 1.00 25.00 C ATOM 372 CG GLN B 4 -8.040 -7.383 -10.858 1.00 25.00 C ATOM 373 CD GLN B 4 -8.160 -7.876 -12.286 1.00 25.00 C ATOM 374 OE1 GLN B 4 -7.872 -9.017 -12.581 1.00 25.00 O ATOM 375 NE2 GLN B 4 -8.585 -7.008 -13.171 1.00 25.00 N ATOM 0 H GLN B 4 -8.626 -5.605 -8.244 1.00 25.00 H new ATOM 0 HA GLN B 4 -9.423 -8.346 -7.810 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -8.520 -9.237 -9.884 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -9.910 -8.221 -10.211 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -8.355 -6.341 -10.811 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -6.993 -7.414 -10.555 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -8.817 -6.058 -12.883 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -8.684 -7.283 -14.148 1.00 25.00 H new ATOM 384 N HIS B 5 -6.727 -8.759 -7.870 1.00 25.00 N ATOM 385 CA HIS B 5 -5.295 -8.757 -7.570 1.00 25.00 C ATOM 386 C HIS B 5 -4.551 -8.285 -8.812 1.00 25.00 C ATOM 387 O HIS B 5 -4.827 -8.737 -9.922 1.00 25.00 O ATOM 388 CB HIS B 5 -4.801 -10.147 -7.173 1.00 25.00 C ATOM 389 CG HIS B 5 -5.291 -10.581 -5.834 1.00 25.00 C ATOM 390 ND1 HIS B 5 -4.690 -10.178 -4.640 1.00 25.00 N ATOM 391 CD2 HIS B 5 -6.344 -11.346 -5.452 1.00 25.00 C ATOM 392 CE1 HIS B 5 -5.367 -10.689 -3.628 1.00 25.00 C ATOM 393 NE2 HIS B 5 -6.357 -11.407 -4.090 1.00 25.00 N ATOM 0 H HIS B 5 -7.141 -9.681 -8.005 1.00 25.00 H new ATOM 0 HA HIS B 5 -5.110 -8.091 -6.727 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -5.124 -10.869 -7.923 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -3.711 -10.153 -7.174 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -3.863 -9.586 -4.562 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -7.051 -11.825 -6.113 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -5.139 -10.538 -2.583 1.00 25.00 H new ATOM 402 N LEU B 6 -3.626 -7.364 -8.625 1.00 25.00 N ATOM 403 CA LEU B 6 -2.874 -6.766 -9.725 1.00 25.00 C ATOM 404 C LEU B 6 -1.426 -6.727 -9.317 1.00 25.00 C ATOM 405 O LEU B 6 -1.088 -6.308 -8.230 1.00 25.00 O ATOM 406 CB LEU B 6 -3.375 -5.349 -10.012 1.00 25.00 C ATOM 407 CG LEU B 6 -4.757 -5.286 -10.664 1.00 25.00 C ATOM 408 CD1 LEU B 6 -5.361 -3.908 -10.429 1.00 25.00 C ATOM 409 CD2 LEU B 6 -4.655 -5.583 -12.159 1.00 25.00 C ATOM 0 H LEU B 6 -3.370 -7.004 -7.706 1.00 25.00 H new ATOM 0 HA LEU B 6 -3.004 -7.355 -10.633 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -3.403 -4.790 -9.076 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -2.657 -4.848 -10.662 1.00 25.00 H new ATOM 0 HG LEU B 6 -5.404 -6.040 -10.215 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -6.346 -3.859 -10.892 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -5.454 -3.730 -9.358 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -4.715 -3.148 -10.869 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -5.647 -5.534 -12.608 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -4.006 -4.847 -12.633 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -4.240 -6.580 -12.304 1.00 25.00 H new ATOM 421 N CYS B 7 -0.563 -7.180 -10.207 1.00 25.00 N ATOM 422 CA CYS B 7 0.865 -7.258 -9.904 1.00 25.00 C ATOM 423 C CYS B 7 1.655 -6.949 -11.161 1.00 25.00 C ATOM 424 O CYS B 7 1.115 -7.008 -12.263 1.00 25.00 O ATOM 425 CB CYS B 7 1.195 -8.671 -9.405 1.00 25.00 C ATOM 426 SG CYS B 7 2.539 -8.731 -8.185 1.00 25.00 S ATOM 0 H CYS B 7 -0.818 -7.499 -11.142 1.00 25.00 H new ATOM 0 HA CYS B 7 1.127 -6.536 -9.131 1.00 25.00 H new ATOM 0 HB2 CYS B 7 0.299 -9.108 -8.964 1.00 25.00 H new ATOM 0 HB3 CYS B 7 1.466 -9.292 -10.259 1.00 25.00 H new ATOM 431 N GLY B 8 2.927 -6.613 -10.999 1.00 25.00 N ATOM 432 CA GLY B 8 3.789 -6.359 -12.148 1.00 25.00 C ATOM 433 C GLY B 8 3.237 -5.408 -13.205 1.00 25.00 C ATOM 434 O GLY B 8 2.638 -4.376 -12.896 1.00 25.00 O ATOM 0 H GLY B 8 3.383 -6.510 -10.093 1.00 25.00 H new ATOM 0 HA2 GLY B 8 4.735 -5.956 -11.785 1.00 25.00 H new ATOM 0 HA3 GLY B 8 4.011 -7.312 -12.627 1.00 25.00 H new ATOM 438 N SER B 9 3.424 -5.782 -14.461 1.00 25.00 N ATOM 439 CA SER B 9 2.943 -4.989 -15.595 1.00 25.00 C ATOM 440 C SER B 9 1.424 -4.838 -15.577 1.00 25.00 C ATOM 441 O SER B 9 0.897 -3.822 -15.997 1.00 25.00 O ATOM 442 CB SER B 9 3.373 -5.650 -16.904 1.00 25.00 C ATOM 443 OG SER B 9 3.158 -7.052 -16.819 1.00 25.00 O ATOM 0 H SER B 9 3.910 -6.638 -14.728 1.00 25.00 H new ATOM 0 HA SER B 9 3.381 -3.994 -15.515 1.00 25.00 H new ATOM 0 HB2 SER B 9 2.806 -5.234 -17.737 1.00 25.00 H new ATOM 0 HB3 SER B 9 4.425 -5.444 -17.100 1.00 25.00 H new ATOM 0 HG SER B 9 3.432 -7.476 -17.659 1.00 25.00 H new ATOM 449 N HIS B 10 0.722 -5.823 -15.029 1.00 25.00 N ATOM 450 CA HIS B 10 -0.728 -5.736 -14.889 1.00 25.00 C ATOM 451 C HIS B 10 -1.088 -4.579 -13.941 1.00 25.00 C ATOM 452 O HIS B 10 -2.010 -3.800 -14.216 1.00 25.00 O ATOM 453 CB HIS B 10 -1.288 -7.061 -14.371 1.00 25.00 C ATOM 454 CG HIS B 10 -2.508 -7.517 -15.111 1.00 25.00 C ATOM 455 ND1 HIS B 10 -3.040 -8.813 -15.043 1.00 25.00 N ATOM 456 CD2 HIS B 10 -3.314 -6.858 -15.984 1.00 25.00 C ATOM 457 CE1 HIS B 10 -4.084 -8.881 -15.859 1.00 25.00 C ATOM 458 NE2 HIS B 10 -4.269 -7.718 -16.429 1.00 25.00 N ATOM 0 H HIS B 10 1.131 -6.688 -14.675 1.00 25.00 H new ATOM 0 HA HIS B 10 -1.174 -5.538 -15.864 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -0.517 -7.828 -14.447 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -1.531 -6.957 -13.313 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -3.213 -5.823 -16.276 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -4.688 -9.761 -16.027 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -5.007 -7.494 -17.096 1.00 25.00 H new ATOM 467 N LEU B 11 -0.336 -4.445 -12.866 1.00 25.00 N ATOM 468 CA LEU B 11 -0.529 -3.325 -11.933 1.00 25.00 C ATOM 469 C LEU B 11 -0.213 -1.999 -12.621 1.00 25.00 C ATOM 470 O LEU B 11 -0.974 -1.043 -12.505 1.00 25.00 O ATOM 471 CB LEU B 11 0.391 -3.481 -10.727 1.00 25.00 C ATOM 472 CG LEU B 11 -0.182 -3.144 -9.338 1.00 25.00 C ATOM 473 CD1 LEU B 11 0.895 -3.425 -8.281 1.00 25.00 C ATOM 474 CD2 LEU B 11 -0.651 -1.696 -9.238 1.00 25.00 C ATOM 0 H LEU B 11 0.413 -5.088 -12.608 1.00 25.00 H new ATOM 0 HA LEU B 11 -1.569 -3.330 -11.608 1.00 25.00 H new ATOM 0 HB2 LEU B 11 0.740 -4.513 -10.704 1.00 25.00 H new ATOM 0 HB3 LEU B 11 1.266 -2.852 -10.890 1.00 25.00 H new ATOM 0 HG LEU B 11 -1.058 -3.770 -9.169 1.00 25.00 H new ATOM 0 HD11 LEU B 11 0.503 -3.191 -7.291 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.177 -4.477 -8.320 1.00 25.00 H new ATOM 0 HD13 LEU B 11 1.770 -2.807 -8.480 1.00 25.00 H new ATOM 0 HD21 LEU B 11 -1.046 -1.510 -8.239 1.00 25.00 H new ATOM 0 HD22 LEU B 11 0.189 -1.028 -9.426 1.00 25.00 H new ATOM 0 HD23 LEU B 11 -1.432 -1.515 -9.977 1.00 25.00 H new ATOM 486 N VAL B 12 0.895 -1.949 -13.360 1.00 25.00 N ATOM 487 CA VAL B 12 1.273 -0.723 -14.075 1.00 25.00 C ATOM 488 C VAL B 12 0.185 -0.341 -15.088 1.00 25.00 C ATOM 489 O VAL B 12 -0.195 0.825 -15.186 1.00 25.00 O ATOM 490 CB VAL B 12 2.663 -0.879 -14.784 1.00 25.00 C ATOM 491 CG1 VAL B 12 3.030 0.392 -15.563 1.00 25.00 C ATOM 492 CG2 VAL B 12 3.757 -1.173 -13.748 1.00 25.00 C ATOM 0 H VAL B 12 1.541 -2.729 -13.481 1.00 25.00 H new ATOM 0 HA VAL B 12 1.366 0.079 -13.343 1.00 25.00 H new ATOM 0 HB VAL B 12 2.589 -1.711 -15.484 1.00 25.00 H new ATOM 0 HG11 VAL B 12 3.998 0.257 -16.045 1.00 25.00 H new ATOM 0 HG12 VAL B 12 2.271 0.586 -16.321 1.00 25.00 H new ATOM 0 HG13 VAL B 12 3.081 1.237 -14.877 1.00 25.00 H new ATOM 0 HG21 VAL B 12 4.717 -1.279 -14.253 1.00 25.00 H new ATOM 0 HG22 VAL B 12 3.812 -0.352 -13.033 1.00 25.00 H new ATOM 0 HG23 VAL B 12 3.520 -2.097 -13.221 1.00 25.00 H new ATOM 502 N GLU B 13 -0.360 -1.321 -15.799 1.00 25.00 N ATOM 503 CA GLU B 13 -1.428 -1.085 -16.760 1.00 25.00 C ATOM 504 C GLU B 13 -2.672 -0.541 -16.087 1.00 25.00 C ATOM 505 O GLU B 13 -3.309 0.361 -16.604 1.00 25.00 O ATOM 506 CB GLU B 13 -1.798 -2.385 -17.476 1.00 25.00 C ATOM 507 CG GLU B 13 -0.884 -2.713 -18.641 1.00 25.00 C ATOM 508 CD GLU B 13 -1.076 -4.117 -19.141 1.00 25.00 C ATOM 509 OE1 GLU B 13 -0.244 -4.972 -19.048 1.00 25.00 O ATOM 510 OE2 GLU B 13 -2.244 -4.326 -19.648 1.00 25.00 O ATOM 0 H GLU B 13 -0.075 -2.298 -15.725 1.00 25.00 H new ATOM 0 HA GLU B 13 -1.058 -0.351 -17.475 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -1.770 -3.206 -16.760 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -2.824 -2.312 -17.838 1.00 25.00 H new ATOM 0 HG2 GLU B 13 -1.070 -2.012 -19.454 1.00 25.00 H new ATOM 0 HG3 GLU B 13 0.153 -2.578 -18.335 1.00 25.00 H new ATOM 518 N ALA B 14 -3.008 -1.081 -14.927 1.00 25.00 N ATOM 519 CA ALA B 14 -4.161 -0.595 -14.199 1.00 25.00 C ATOM 520 C ALA B 14 -3.970 0.868 -13.801 1.00 25.00 C ATOM 521 O ALA B 14 -4.878 1.674 -13.999 1.00 25.00 O ATOM 522 CB ALA B 14 -4.398 -1.451 -12.971 1.00 25.00 C ATOM 0 H ALA B 14 -2.505 -1.845 -14.477 1.00 25.00 H new ATOM 0 HA ALA B 14 -5.035 -0.660 -14.847 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -5.267 -1.078 -12.430 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -4.575 -2.483 -13.275 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -3.522 -1.409 -12.324 1.00 25.00 H new ATOM 528 N LEU B 15 -2.795 1.199 -13.288 1.00 25.00 N ATOM 529 CA LEU B 15 -2.487 2.575 -12.913 1.00 25.00 C ATOM 530 C LEU B 15 -2.533 3.496 -14.128 1.00 25.00 C ATOM 531 O LEU B 15 -3.010 4.629 -14.045 1.00 25.00 O ATOM 532 CB LEU B 15 -1.117 2.653 -12.262 1.00 25.00 C ATOM 533 CG LEU B 15 -1.141 2.817 -10.737 1.00 25.00 C ATOM 534 CD1 LEU B 15 0.271 2.672 -10.203 1.00 25.00 C ATOM 535 CD2 LEU B 15 -1.724 4.185 -10.327 1.00 25.00 C ATOM 0 H LEU B 15 -2.038 0.536 -13.121 1.00 25.00 H new ATOM 0 HA LEU B 15 -3.242 2.904 -12.199 1.00 25.00 H new ATOM 0 HB2 LEU B 15 -0.561 1.748 -12.508 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.571 3.491 -12.695 1.00 25.00 H new ATOM 0 HG LEU B 15 -1.783 2.045 -10.313 1.00 25.00 H new ATOM 0 HD11 LEU B 15 0.264 2.787 -9.119 1.00 25.00 H new ATOM 0 HD12 LEU B 15 0.658 1.686 -10.461 1.00 25.00 H new ATOM 0 HD13 LEU B 15 0.908 3.438 -10.645 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -1.727 4.268 -9.240 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -1.114 4.982 -10.751 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -2.744 4.272 -10.700 1.00 25.00 H new ATOM 547 N TYR B 16 -2.087 2.993 -15.265 1.00 25.00 N ATOM 548 CA TYR B 16 -2.129 3.772 -16.487 1.00 25.00 C ATOM 549 C TYR B 16 -3.564 4.046 -16.933 1.00 25.00 C ATOM 550 O TYR B 16 -3.894 5.147 -17.370 1.00 25.00 O ATOM 551 CB TYR B 16 -1.403 3.038 -17.592 1.00 25.00 C ATOM 552 CG TYR B 16 -1.516 3.738 -18.914 1.00 25.00 C ATOM 553 CD1 TYR B 16 -0.732 4.875 -19.199 1.00 25.00 C ATOM 554 CD2 TYR B 16 -2.416 3.273 -19.888 1.00 25.00 C ATOM 555 CE1 TYR B 16 -0.831 5.529 -20.440 1.00 25.00 C ATOM 556 CE2 TYR B 16 -2.525 3.923 -21.141 1.00 25.00 C ATOM 557 CZ TYR B 16 -1.728 5.046 -21.407 1.00 25.00 C ATOM 558 OH TYR B 16 -1.842 5.677 -22.608 1.00 25.00 O ATOM 0 H TYR B 16 -1.695 2.057 -15.367 1.00 25.00 H new ATOM 0 HA TYR B 16 -1.642 4.726 -16.284 1.00 25.00 H new ATOM 0 HB2 TYR B 16 -0.351 2.936 -17.327 1.00 25.00 H new ATOM 0 HB3 TYR B 16 -1.808 2.030 -17.682 1.00 25.00 H new ATOM 0 HD1 TYR B 16 -0.046 5.249 -18.454 1.00 25.00 H new ATOM 0 HD2 TYR B 16 -3.031 2.410 -19.678 1.00 25.00 H new ATOM 0 HE1 TYR B 16 -0.222 6.396 -20.648 1.00 25.00 H new ATOM 0 HE2 TYR B 16 -3.216 3.557 -21.886 1.00 25.00 H new ATOM 0 HH TYR B 16 -2.506 5.213 -23.160 1.00 25.00 H new ATOM 568 N LEU B 17 -4.434 3.054 -16.825 1.00 25.00 N ATOM 569 CA LEU B 17 -5.811 3.222 -17.275 1.00 25.00 C ATOM 570 C LEU B 17 -6.594 4.159 -16.370 1.00 25.00 C ATOM 571 O LEU B 17 -7.359 4.993 -16.849 1.00 25.00 O ATOM 572 CB LEU B 17 -6.497 1.853 -17.349 1.00 25.00 C ATOM 573 CG LEU B 17 -6.001 0.978 -18.530 1.00 25.00 C ATOM 574 CD1 LEU B 17 -6.401 -0.473 -18.294 1.00 25.00 C ATOM 575 CD2 LEU B 17 -6.575 1.462 -19.855 1.00 25.00 C ATOM 0 H LEU B 17 -4.218 2.136 -16.436 1.00 25.00 H new ATOM 0 HA LEU B 17 -5.790 3.676 -18.266 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -6.327 1.319 -16.414 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -7.573 1.999 -17.442 1.00 25.00 H new ATOM 0 HG LEU B 17 -4.915 1.058 -18.582 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -6.052 -1.086 -19.125 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -5.952 -0.828 -17.367 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -7.486 -0.544 -18.222 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -6.209 0.829 -20.663 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -7.663 1.413 -19.820 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -6.264 2.492 -20.032 1.00 25.00 H new ATOM 587 N VAL B 18 -6.381 4.054 -15.063 1.00 25.00 N ATOM 588 CA VAL B 18 -7.097 4.908 -14.119 1.00 25.00 C ATOM 589 C VAL B 18 -6.522 6.333 -14.059 1.00 25.00 C ATOM 590 O VAL B 18 -7.271 7.289 -13.897 1.00 25.00 O ATOM 591 CB VAL B 18 -7.153 4.264 -12.686 1.00 25.00 C ATOM 592 CG1 VAL B 18 -5.783 4.104 -12.094 1.00 25.00 C ATOM 593 CG2 VAL B 18 -8.011 5.092 -11.719 1.00 25.00 C ATOM 0 H VAL B 18 -5.728 3.396 -14.636 1.00 25.00 H new ATOM 0 HA VAL B 18 -8.117 4.991 -14.494 1.00 25.00 H new ATOM 0 HB VAL B 18 -7.607 3.282 -12.817 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -5.865 3.656 -11.104 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -5.182 3.459 -12.736 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -5.306 5.081 -12.012 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -8.023 4.612 -10.741 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -7.591 6.094 -11.626 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -9.029 5.159 -12.102 1.00 25.00 H new ATOM 603 N CYS B 19 -5.207 6.469 -14.165 1.00 25.00 N ATOM 604 CA CYS B 19 -4.574 7.781 -13.984 1.00 25.00 C ATOM 605 C CYS B 19 -3.584 8.231 -15.038 1.00 25.00 C ATOM 606 O CYS B 19 -3.397 9.424 -15.233 1.00 25.00 O ATOM 607 CB CYS B 19 -3.851 7.807 -12.644 1.00 25.00 C ATOM 608 SG CYS B 19 -4.571 8.962 -11.451 1.00 25.00 S ATOM 0 H CYS B 19 -4.562 5.706 -14.371 1.00 25.00 H new ATOM 0 HA CYS B 19 -5.410 8.476 -14.057 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -3.860 6.804 -12.217 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -2.807 8.073 -12.810 1.00 25.00 H new ATOM 0 HG CYS B 19 -3.896 8.917 -10.341 1.00 25.00 H new ATOM 613 N GLY B 20 -2.941 7.305 -15.725 1.00 25.00 N ATOM 614 CA GLY B 20 -1.947 7.687 -16.711 1.00 25.00 C ATOM 615 C GLY B 20 -2.588 8.405 -17.872 1.00 25.00 C ATOM 616 O GLY B 20 -2.073 9.401 -18.361 1.00 25.00 O ATOM 0 H GLY B 20 -3.085 6.300 -15.622 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -1.199 8.331 -16.248 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -1.426 6.800 -17.070 1.00 25.00 H new