USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 300 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 14 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 18 ASN : amide:sc= 0.68 K(o=0.68,f=-0.68) USER MOD Set 2.1: A 8 THR OG1 : rot -56:sc= 0.905 USER MOD Set 2.2: A 9 SER OG : rot 180:sc=-0.00522 USER MOD Single : A 5 GLN : amide:sc= -0.577 X(o=-0.58,f=-0.14) USER MOD Single : A 12 SER OG : rot 180:sc= 0.105 USER MOD Single : A 15 GLN : amide:sc= -0.288 X(o=-0.29,f=-0.3) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN :FLIP amide:sc= -0.126 F(o=-0.82,f=-0.13) USER MOD Single : B 4 GLN : amide:sc= -0.0392 K(o=-0.039,f=-0.94) USER MOD Single : B 5 HIS : no HD1:sc= -2.27! C(o=-2.3!,f=-6.2!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N GLU A 4 4.648 -1.744 8.991 1.00 0.00 N ATOM 43 CA GLU A 4 5.992 -2.321 9.267 1.00 0.00 C ATOM 44 C GLU A 4 6.361 -3.334 8.168 1.00 0.00 C ATOM 45 O GLU A 4 7.521 -3.605 7.932 1.00 0.00 O ATOM 46 CB GLU A 4 5.965 -2.981 10.664 1.00 0.00 C ATOM 47 CG GLU A 4 6.624 -4.363 10.636 1.00 0.00 C ATOM 48 CD GLU A 4 6.847 -4.855 12.067 1.00 0.00 C ATOM 49 OE1 GLU A 4 7.639 -4.244 12.766 1.00 0.00 O ATOM 50 OE2 GLU A 4 6.224 -5.835 12.441 1.00 0.00 O ATOM 0 HA GLU A 4 6.753 -1.541 9.262 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.482 -2.343 11.381 1.00 0.00 H new ATOM 0 HB3 GLU A 4 4.934 -3.074 11.006 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.993 -5.067 10.093 1.00 0.00 H new ATOM 0 HG3 GLU A 4 7.575 -4.313 10.106 1.00 0.00 H new ATOM 57 N GLN A 5 5.391 -3.892 7.497 1.00 0.00 N ATOM 58 CA GLN A 5 5.705 -4.880 6.423 1.00 0.00 C ATOM 59 C GLN A 5 5.873 -4.145 5.091 1.00 0.00 C ATOM 60 O GLN A 5 6.762 -4.433 4.314 1.00 0.00 O ATOM 61 CB GLN A 5 4.564 -5.895 6.310 1.00 0.00 C ATOM 62 CG GLN A 5 5.133 -7.261 5.923 1.00 0.00 C ATOM 63 CD GLN A 5 4.819 -7.547 4.453 1.00 0.00 C ATOM 64 OE1 GLN A 5 5.674 -7.991 3.712 1.00 0.00 O ATOM 65 NE2 GLN A 5 3.620 -7.311 3.997 1.00 0.00 N ATOM 0 H GLN A 5 4.398 -3.709 7.644 1.00 0.00 H new ATOM 0 HA GLN A 5 6.629 -5.404 6.668 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.031 -5.966 7.258 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.842 -5.565 5.563 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.211 -7.277 6.085 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.704 -8.038 6.555 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.902 -6.938 4.619 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.400 -7.499 3.019 1.00 0.00 H new ATOM 74 N CYS A 6 5.024 -3.194 4.831 1.00 0.00 N ATOM 75 CA CYS A 6 5.109 -2.418 3.564 1.00 0.00 C ATOM 76 C CYS A 6 5.799 -1.081 3.858 1.00 0.00 C ATOM 77 O CYS A 6 5.737 -0.152 3.077 1.00 0.00 O ATOM 78 CB CYS A 6 3.681 -2.148 3.080 1.00 0.00 C ATOM 79 SG CYS A 6 3.056 -3.517 2.070 1.00 0.00 S ATOM 0 H CYS A 6 4.263 -2.917 5.451 1.00 0.00 H new ATOM 0 HA CYS A 6 5.670 -2.966 2.807 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.026 -1.999 3.939 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.660 -1.226 2.499 1.00 0.00 H new ATOM 84 N CYS A 7 6.436 -0.975 4.993 1.00 0.00 N ATOM 85 CA CYS A 7 7.110 0.301 5.364 1.00 0.00 C ATOM 86 C CYS A 7 8.559 0.028 5.783 1.00 0.00 C ATOM 87 O CYS A 7 9.418 0.877 5.655 1.00 0.00 O ATOM 88 CB CYS A 7 6.359 0.957 6.528 1.00 0.00 C ATOM 89 SG CYS A 7 7.195 2.502 6.974 1.00 0.00 S ATOM 0 H CYS A 7 6.518 -1.722 5.682 1.00 0.00 H new ATOM 0 HA CYS A 7 7.107 0.968 4.502 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.326 1.156 6.245 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.330 0.284 7.385 1.00 0.00 H new ATOM 94 N THR A 8 8.845 -1.146 6.278 1.00 0.00 N ATOM 95 CA THR A 8 10.242 -1.452 6.693 1.00 0.00 C ATOM 96 C THR A 8 10.892 -2.354 5.643 1.00 0.00 C ATOM 97 O THR A 8 11.980 -2.863 5.831 1.00 0.00 O ATOM 98 CB THR A 8 10.233 -2.160 8.049 1.00 0.00 C ATOM 99 OG1 THR A 8 9.883 -3.525 7.868 1.00 0.00 O ATOM 100 CG2 THR A 8 9.214 -1.485 8.967 1.00 0.00 C ATOM 0 H THR A 8 8.174 -1.903 6.412 1.00 0.00 H new ATOM 0 HA THR A 8 10.810 -0.525 6.779 1.00 0.00 H new ATOM 0 HB THR A 8 11.223 -2.098 8.500 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.020 -3.583 7.407 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.206 -1.988 9.934 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.486 -0.438 9.105 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.223 -1.547 8.518 1.00 0.00 H new ATOM 108 N SER A 9 10.230 -2.552 4.536 1.00 0.00 N ATOM 109 CA SER A 9 10.799 -3.415 3.467 1.00 0.00 C ATOM 110 C SER A 9 10.380 -2.859 2.102 1.00 0.00 C ATOM 111 O SER A 9 10.910 -1.867 1.643 1.00 0.00 O ATOM 112 CB SER A 9 10.282 -4.843 3.639 1.00 0.00 C ATOM 113 OG SER A 9 10.690 -5.338 4.907 1.00 0.00 O ATOM 0 H SER A 9 9.316 -2.151 4.327 1.00 0.00 H new ATOM 0 HA SER A 9 11.887 -3.425 3.532 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.195 -4.861 3.561 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.669 -5.481 2.844 1.00 0.00 H new ATOM 0 HG SER A 9 10.359 -6.253 5.023 1.00 0.00 H new ATOM 119 N ILE A 10 9.438 -3.478 1.445 1.00 0.00 N ATOM 120 CA ILE A 10 9.010 -2.963 0.118 1.00 0.00 C ATOM 121 C ILE A 10 7.622 -3.519 -0.234 1.00 0.00 C ATOM 122 O ILE A 10 7.207 -4.544 0.266 1.00 0.00 O ATOM 123 CB ILE A 10 10.041 -3.399 -0.935 1.00 0.00 C ATOM 124 CG1 ILE A 10 11.063 -2.282 -1.136 1.00 0.00 C ATOM 125 CG2 ILE A 10 9.348 -3.698 -2.266 1.00 0.00 C ATOM 126 CD1 ILE A 10 12.333 -2.607 -0.348 1.00 0.00 C ATOM 0 H ILE A 10 8.950 -4.313 1.769 1.00 0.00 H new ATOM 0 HA ILE A 10 8.949 -1.875 0.142 1.00 0.00 H new ATOM 0 HB ILE A 10 10.542 -4.302 -0.586 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.297 -2.174 -2.195 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.648 -1.331 -0.803 1.00 0.00 H new ATOM 0 HG21 ILE A 10 10.091 -4.006 -3.002 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.622 -4.499 -2.126 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.837 -2.803 -2.619 1.00 0.00 H new ATOM 0 HD11 ILE A 10 13.063 -1.811 -0.491 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.092 -2.693 0.712 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.750 -3.550 -0.703 1.00 0.00 H new ATOM 138 N CYS A 11 6.922 -2.854 -1.117 1.00 0.00 N ATOM 139 CA CYS A 11 5.575 -3.342 -1.536 1.00 0.00 C ATOM 140 C CYS A 11 5.256 -2.807 -2.930 1.00 0.00 C ATOM 141 O CYS A 11 5.268 -1.616 -3.174 1.00 0.00 O ATOM 142 CB CYS A 11 4.527 -2.898 -0.525 1.00 0.00 C ATOM 143 SG CYS A 11 4.595 -4.040 0.879 1.00 0.00 S ATOM 0 H CYS A 11 7.227 -1.991 -1.567 1.00 0.00 H new ATOM 0 HA CYS A 11 5.569 -4.431 -1.572 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.721 -1.877 -0.197 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.534 -2.905 -0.975 1.00 0.00 H new ATOM 148 N SER A 12 5.003 -3.695 -3.855 1.00 0.00 N ATOM 149 CA SER A 12 4.720 -3.271 -5.255 1.00 0.00 C ATOM 150 C SER A 12 3.278 -2.786 -5.399 1.00 0.00 C ATOM 151 O SER A 12 2.397 -3.151 -4.649 1.00 0.00 O ATOM 152 CB SER A 12 4.953 -4.452 -6.197 1.00 0.00 C ATOM 153 OG SER A 12 4.908 -5.661 -5.452 1.00 0.00 O ATOM 0 H SER A 12 4.980 -4.703 -3.698 1.00 0.00 H new ATOM 0 HA SER A 12 5.388 -2.449 -5.510 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.193 -4.464 -6.979 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.919 -4.352 -6.693 1.00 0.00 H new ATOM 0 HG SER A 12 5.055 -6.421 -6.053 1.00 0.00 H new ATOM 159 N LEU A 13 3.054 -1.958 -6.377 1.00 0.00 N ATOM 160 CA LEU A 13 1.697 -1.396 -6.636 1.00 0.00 C ATOM 161 C LEU A 13 0.652 -2.497 -6.847 1.00 0.00 C ATOM 162 O LEU A 13 -0.527 -2.219 -6.933 1.00 0.00 O ATOM 163 CB LEU A 13 1.769 -0.551 -7.909 1.00 0.00 C ATOM 164 CG LEU A 13 1.823 -1.487 -9.117 1.00 0.00 C ATOM 165 CD1 LEU A 13 1.779 -0.683 -10.410 1.00 0.00 C ATOM 166 CD2 LEU A 13 3.113 -2.308 -9.067 1.00 0.00 C ATOM 0 H LEU A 13 3.773 -1.637 -7.026 1.00 0.00 H new ATOM 0 HA LEU A 13 1.398 -0.806 -5.770 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.900 0.104 -7.977 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.651 0.090 -7.888 1.00 0.00 H new ATOM 0 HG LEU A 13 0.962 -2.154 -9.088 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.818 -1.362 -11.262 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.855 -0.106 -10.448 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.632 -0.005 -10.446 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.153 -2.976 -9.928 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.972 -1.637 -9.088 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.134 -2.897 -8.150 1.00 0.00 H new ATOM 178 N TYR A 14 1.045 -3.731 -6.943 1.00 0.00 N ATOM 179 CA TYR A 14 0.028 -4.782 -7.164 1.00 0.00 C ATOM 180 C TYR A 14 -0.177 -5.474 -5.844 1.00 0.00 C ATOM 181 O TYR A 14 -1.263 -5.881 -5.485 1.00 0.00 O ATOM 182 CB TYR A 14 0.521 -5.742 -8.256 1.00 0.00 C ATOM 183 CG TYR A 14 -0.061 -7.123 -8.054 1.00 0.00 C ATOM 184 CD1 TYR A 14 -1.313 -7.439 -8.595 1.00 0.00 C ATOM 185 CD2 TYR A 14 0.653 -8.087 -7.329 1.00 0.00 C ATOM 186 CE1 TYR A 14 -1.854 -8.718 -8.410 1.00 0.00 C ATOM 187 CE2 TYR A 14 0.111 -9.367 -7.143 1.00 0.00 C ATOM 188 CZ TYR A 14 -1.142 -9.681 -7.685 1.00 0.00 C ATOM 189 OH TYR A 14 -1.677 -10.940 -7.503 1.00 0.00 O ATOM 0 H TYR A 14 2.011 -4.052 -6.879 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.922 -4.374 -7.508 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.237 -5.362 -9.237 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.610 -5.794 -8.237 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.862 -6.697 -9.155 1.00 0.00 H new ATOM 0 HD2 TYR A 14 1.620 -7.844 -6.914 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.820 -8.961 -8.827 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.659 -10.110 -6.582 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.055 -11.487 -6.979 1.00 0.00 H new ATOM 199 N GLN A 15 0.859 -5.533 -5.092 1.00 0.00 N ATOM 200 CA GLN A 15 0.757 -6.108 -3.753 1.00 0.00 C ATOM 201 C GLN A 15 -0.080 -5.126 -2.948 1.00 0.00 C ATOM 202 O GLN A 15 -0.860 -5.487 -2.089 1.00 0.00 O ATOM 203 CB GLN A 15 2.161 -6.191 -3.189 1.00 0.00 C ATOM 204 CG GLN A 15 2.685 -7.617 -3.331 1.00 0.00 C ATOM 205 CD GLN A 15 1.904 -8.546 -2.399 1.00 0.00 C ATOM 206 OE1 GLN A 15 1.229 -9.451 -2.850 1.00 0.00 O ATOM 207 NE2 GLN A 15 1.965 -8.360 -1.109 1.00 0.00 N ATOM 0 H GLN A 15 1.788 -5.202 -5.353 1.00 0.00 H new ATOM 0 HA GLN A 15 0.307 -7.101 -3.738 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.817 -5.497 -3.715 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.161 -5.896 -2.140 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.583 -7.952 -4.363 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.747 -7.651 -3.088 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.531 -7.601 -0.729 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.447 -8.974 -0.480 1.00 0.00 H new ATOM 216 N LEU A 16 0.061 -3.873 -3.280 1.00 0.00 N ATOM 217 CA LEU A 16 -0.717 -2.811 -2.611 1.00 0.00 C ATOM 218 C LEU A 16 -2.070 -2.734 -3.293 1.00 0.00 C ATOM 219 O LEU A 16 -3.036 -2.241 -2.745 1.00 0.00 O ATOM 220 CB LEU A 16 0.059 -1.507 -2.748 1.00 0.00 C ATOM 221 CG LEU A 16 1.458 -1.715 -2.149 1.00 0.00 C ATOM 222 CD1 LEU A 16 2.192 -0.382 -2.025 1.00 0.00 C ATOM 223 CD2 LEU A 16 1.336 -2.357 -0.765 1.00 0.00 C ATOM 0 H LEU A 16 0.698 -3.541 -4.004 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.871 -3.011 -1.551 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.134 -1.218 -3.796 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.460 -0.700 -2.231 1.00 0.00 H new ATOM 0 HG LEU A 16 2.025 -2.370 -2.811 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.181 -0.550 -1.599 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.294 0.070 -3.011 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.626 0.286 -1.376 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.330 -2.503 -0.343 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.756 -1.705 -0.111 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.834 -3.321 -0.854 1.00 0.00 H new ATOM 235 N GLU A 17 -2.150 -3.263 -4.479 1.00 0.00 N ATOM 236 CA GLU A 17 -3.436 -3.277 -5.198 1.00 0.00 C ATOM 237 C GLU A 17 -4.312 -4.367 -4.577 1.00 0.00 C ATOM 238 O GLU A 17 -5.525 -4.332 -4.650 1.00 0.00 O ATOM 239 CB GLU A 17 -3.176 -3.593 -6.671 1.00 0.00 C ATOM 240 CG GLU A 17 -4.502 -3.614 -7.432 1.00 0.00 C ATOM 241 CD GLU A 17 -4.302 -4.295 -8.787 1.00 0.00 C ATOM 242 OE1 GLU A 17 -3.298 -4.968 -8.947 1.00 0.00 O ATOM 243 OE2 GLU A 17 -5.157 -4.132 -9.641 1.00 0.00 O ATOM 0 H GLU A 17 -1.369 -3.688 -4.979 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.936 -2.311 -5.124 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.510 -2.846 -7.102 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.676 -4.557 -6.764 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.257 -4.146 -6.854 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.868 -2.597 -7.575 1.00 0.00 H new ATOM 250 N ASN A 18 -3.697 -5.339 -3.953 1.00 0.00 N ATOM 251 CA ASN A 18 -4.483 -6.436 -3.321 1.00 0.00 C ATOM 252 C ASN A 18 -5.047 -5.959 -1.982 1.00 0.00 C ATOM 253 O ASN A 18 -5.677 -6.708 -1.262 1.00 0.00 O ATOM 254 CB ASN A 18 -3.573 -7.644 -3.091 1.00 0.00 C ATOM 255 CG ASN A 18 -3.436 -8.434 -4.394 1.00 0.00 C ATOM 256 OD1 ASN A 18 -4.413 -8.679 -5.074 1.00 0.00 O ATOM 257 ND2 ASN A 18 -2.258 -8.846 -4.773 1.00 0.00 N ATOM 0 H ASN A 18 -2.685 -5.419 -3.855 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.306 -6.718 -3.978 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.592 -7.314 -2.748 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.986 -8.281 -2.309 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.157 -9.374 -5.640 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.438 -8.640 -4.202 1.00 0.00 H new ATOM 264 N TYR A 19 -4.820 -4.721 -1.636 1.00 0.00 N ATOM 265 CA TYR A 19 -5.339 -4.207 -0.339 1.00 0.00 C ATOM 266 C TYR A 19 -6.541 -3.290 -0.577 1.00 0.00 C ATOM 267 O TYR A 19 -7.071 -2.707 0.348 1.00 0.00 O ATOM 268 CB TYR A 19 -4.239 -3.417 0.370 1.00 0.00 C ATOM 269 CG TYR A 19 -3.295 -4.371 1.061 1.00 0.00 C ATOM 270 CD1 TYR A 19 -2.439 -5.181 0.303 1.00 0.00 C ATOM 271 CD2 TYR A 19 -3.277 -4.447 2.460 1.00 0.00 C ATOM 272 CE1 TYR A 19 -1.564 -6.067 0.945 1.00 0.00 C ATOM 273 CE2 TYR A 19 -2.401 -5.333 3.101 1.00 0.00 C ATOM 274 CZ TYR A 19 -1.545 -6.142 2.343 1.00 0.00 C ATOM 275 OH TYR A 19 -0.683 -7.014 2.975 1.00 0.00 O ATOM 0 H TYR A 19 -4.299 -4.045 -2.195 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.649 -5.051 0.278 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.693 -2.807 -0.350 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.679 -2.734 1.097 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.454 -5.122 -0.775 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.938 -3.823 3.044 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.904 -6.692 0.362 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.386 -5.392 4.179 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.796 -6.940 3.946 1.00 0.00 H new ATOM 285 N CYS A 20 -6.978 -3.143 -1.800 1.00 0.00 N ATOM 286 CA CYS A 20 -8.143 -2.245 -2.053 1.00 0.00 C ATOM 287 C CYS A 20 -9.389 -2.798 -1.361 1.00 0.00 C ATOM 288 O CYS A 20 -9.371 -3.867 -0.783 1.00 0.00 O ATOM 289 CB CYS A 20 -8.407 -2.135 -3.552 1.00 0.00 C ATOM 290 SG CYS A 20 -6.839 -1.961 -4.430 1.00 0.00 S ATOM 0 H CYS A 20 -6.586 -3.599 -2.624 1.00 0.00 H new ATOM 0 HA CYS A 20 -7.913 -1.257 -1.654 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.937 -3.020 -3.904 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.048 -1.277 -3.757 1.00 0.00 H new ATOM 349 N ASN B 3 10.165 -0.667 -6.473 1.00 0.00 N ATOM 350 CA ASN B 3 10.762 -1.507 -5.400 1.00 0.00 C ATOM 351 C ASN B 3 11.234 -0.613 -4.252 1.00 0.00 C ATOM 352 O ASN B 3 12.392 -0.622 -3.883 1.00 0.00 O ATOM 353 CB ASN B 3 11.960 -2.259 -5.970 1.00 0.00 C ATOM 354 CG ASN B 3 11.494 -3.571 -6.601 1.00 0.00 C ATOM 355 OD1 ASN B 3 10.655 -4.331 -5.952 1.00 0.00 O flip ATOM 356 ND2 ASN B 3 11.897 -3.909 -7.696 1.00 0.00 N flip ATOM 0 HA ASN B 3 10.018 -2.212 -5.030 1.00 0.00 H new ATOM 0 HB2 ASN B 3 12.465 -1.645 -6.716 1.00 0.00 H new ATOM 0 HB3 ASN B 3 12.684 -2.461 -5.180 1.00 0.00 H new ATOM 0 HD21 ASN B 3 12.553 -3.315 -8.204 1.00 0.00 H new ATOM 0 HD22 ASN B 3 11.580 -4.787 -8.108 1.00 0.00 H new ATOM 363 N GLN B 4 10.354 0.165 -3.690 1.00 0.00 N ATOM 364 CA GLN B 4 10.760 1.063 -2.579 1.00 0.00 C ATOM 365 C GLN B 4 9.899 0.795 -1.342 1.00 0.00 C ATOM 366 O GLN B 4 8.886 0.121 -1.407 1.00 0.00 O ATOM 367 CB GLN B 4 10.572 2.513 -3.022 1.00 0.00 C ATOM 368 CG GLN B 4 11.744 3.348 -2.520 1.00 0.00 C ATOM 369 CD GLN B 4 11.991 4.514 -3.478 1.00 0.00 C ATOM 370 OE1 GLN B 4 11.106 4.915 -4.206 1.00 0.00 O ATOM 371 NE2 GLN B 4 13.166 5.081 -3.507 1.00 0.00 N ATOM 0 H GLN B 4 9.370 0.217 -3.953 1.00 0.00 H new ATOM 0 HA GLN B 4 11.805 0.879 -2.328 1.00 0.00 H new ATOM 0 HB2 GLN B 4 10.510 2.568 -4.109 1.00 0.00 H new ATOM 0 HB3 GLN B 4 9.635 2.907 -2.629 1.00 0.00 H new ATOM 0 HG2 GLN B 4 11.533 3.725 -1.519 1.00 0.00 H new ATOM 0 HG3 GLN B 4 12.639 2.730 -2.445 1.00 0.00 H new ATOM 0 HE21 GLN B 4 13.910 4.745 -2.896 1.00 0.00 H new ATOM 0 HE22 GLN B 4 13.341 5.861 -4.141 1.00 0.00 H new ATOM 380 N HIS B 5 10.295 1.328 -0.214 1.00 0.00 N ATOM 381 CA HIS B 5 9.503 1.124 1.033 1.00 0.00 C ATOM 382 C HIS B 5 8.313 2.084 1.022 1.00 0.00 C ATOM 383 O HIS B 5 8.196 2.920 0.149 1.00 0.00 O ATOM 384 CB HIS B 5 10.380 1.414 2.253 1.00 0.00 C ATOM 385 CG HIS B 5 11.794 0.980 1.980 1.00 0.00 C ATOM 386 ND1 HIS B 5 12.532 1.531 0.955 1.00 0.00 N ATOM 387 CD2 HIS B 5 12.587 0.059 2.607 1.00 0.00 C ATOM 388 CE1 HIS B 5 13.736 0.939 0.986 1.00 0.00 C ATOM 389 NE2 HIS B 5 13.815 0.031 1.980 1.00 0.00 N ATOM 0 H HIS B 5 11.135 1.897 -0.104 1.00 0.00 H new ATOM 0 HA HIS B 5 9.151 0.094 1.083 1.00 0.00 H new ATOM 0 HB2 HIS B 5 10.355 2.479 2.485 1.00 0.00 H new ATOM 0 HB3 HIS B 5 9.991 0.889 3.125 1.00 0.00 H new ATOM 0 HD2 HIS B 5 12.299 -0.547 3.454 1.00 0.00 H new ATOM 0 HE1 HIS B 5 14.541 1.162 0.301 1.00 0.00 H new ATOM 0 HE2 HIS B 5 14.616 -0.554 2.218 1.00 0.00 H new ATOM 397 N LEU B 6 7.424 1.975 1.972 1.00 0.00 N ATOM 398 CA LEU B 6 6.247 2.893 1.978 1.00 0.00 C ATOM 399 C LEU B 6 5.951 3.375 3.400 1.00 0.00 C ATOM 400 O LEU B 6 6.527 2.912 4.357 1.00 0.00 O ATOM 401 CB LEU B 6 5.013 2.135 1.456 1.00 0.00 C ATOM 402 CG LEU B 6 4.385 2.802 0.211 1.00 0.00 C ATOM 403 CD1 LEU B 6 5.465 3.436 -0.663 1.00 0.00 C ATOM 404 CD2 LEU B 6 3.665 1.734 -0.609 1.00 0.00 C ATOM 0 H LEU B 6 7.459 1.299 2.735 1.00 0.00 H new ATOM 0 HA LEU B 6 6.471 3.751 1.344 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.297 1.112 1.210 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.266 2.077 2.248 1.00 0.00 H new ATOM 0 HG LEU B 6 3.691 3.576 0.539 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.002 3.900 -1.534 1.00 0.00 H new ATOM 0 HD12 LEU B 6 5.999 4.193 -0.089 1.00 0.00 H new ATOM 0 HD13 LEU B 6 6.165 2.668 -0.990 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.217 2.193 -1.491 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.379 0.971 -0.920 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.884 1.275 -0.003 1.00 0.00 H new ATOM 416 N CYS B 7 5.030 4.296 3.528 1.00 0.00 N ATOM 417 CA CYS B 7 4.647 4.824 4.871 1.00 0.00 C ATOM 418 C CYS B 7 3.992 6.199 4.706 1.00 0.00 C ATOM 419 O CYS B 7 4.469 7.043 3.973 1.00 0.00 O ATOM 420 CB CYS B 7 5.879 4.957 5.773 1.00 0.00 C ATOM 421 SG CYS B 7 5.699 3.840 7.187 1.00 0.00 S ATOM 0 H CYS B 7 4.521 4.710 2.747 1.00 0.00 H new ATOM 0 HA CYS B 7 3.948 4.127 5.334 1.00 0.00 H new ATOM 0 HB2 CYS B 7 6.783 4.714 5.214 1.00 0.00 H new ATOM 0 HB3 CYS B 7 5.984 5.986 6.117 1.00 0.00 H new ATOM 426 N GLY B 8 2.903 6.430 5.387 1.00 0.00 N ATOM 427 CA GLY B 8 2.216 7.750 5.280 1.00 0.00 C ATOM 428 C GLY B 8 1.591 7.910 3.892 1.00 0.00 C ATOM 429 O GLY B 8 1.138 6.958 3.286 1.00 0.00 O ATOM 0 H GLY B 8 2.458 5.760 6.015 1.00 0.00 H new ATOM 0 HA2 GLY B 8 1.444 7.830 6.046 1.00 0.00 H new ATOM 0 HA3 GLY B 8 2.929 8.555 5.461 1.00 0.00 H new ATOM 433 N SER B 9 1.560 9.114 3.387 1.00 0.00 N ATOM 434 CA SER B 9 0.960 9.351 2.042 1.00 0.00 C ATOM 435 C SER B 9 1.591 8.410 1.019 1.00 0.00 C ATOM 436 O SER B 9 0.988 8.066 0.023 1.00 0.00 O ATOM 437 CB SER B 9 1.214 10.798 1.620 1.00 0.00 C ATOM 438 OG SER B 9 2.614 11.013 1.506 1.00 0.00 O ATOM 0 H SER B 9 1.926 9.946 3.850 1.00 0.00 H new ATOM 0 HA SER B 9 -0.113 9.164 2.091 1.00 0.00 H new ATOM 0 HB2 SER B 9 0.724 11.003 0.668 1.00 0.00 H new ATOM 0 HB3 SER B 9 0.787 11.483 2.352 1.00 0.00 H new ATOM 0 HG SER B 9 2.782 11.939 1.234 1.00 0.00 H new ATOM 444 N ASP B 10 2.799 7.991 1.257 1.00 0.00 N ATOM 445 CA ASP B 10 3.468 7.071 0.295 1.00 0.00 C ATOM 446 C ASP B 10 2.647 5.788 0.173 1.00 0.00 C ATOM 447 O ASP B 10 2.529 5.211 -0.892 1.00 0.00 O ATOM 448 CB ASP B 10 4.872 6.741 0.799 1.00 0.00 C ATOM 449 CG ASP B 10 5.619 8.038 1.115 1.00 0.00 C ATOM 450 OD1 ASP B 10 5.063 8.862 1.822 1.00 0.00 O ATOM 451 OD2 ASP B 10 6.736 8.185 0.645 1.00 0.00 O ATOM 0 H ASP B 10 3.354 8.244 2.075 1.00 0.00 H new ATOM 0 HA ASP B 10 3.541 7.549 -0.682 1.00 0.00 H new ATOM 0 HB2 ASP B 10 4.812 6.117 1.691 1.00 0.00 H new ATOM 0 HB3 ASP B 10 5.415 6.170 0.046 1.00 0.00 H new ATOM 456 N LEU B 11 2.071 5.339 1.254 1.00 0.00 N ATOM 457 CA LEU B 11 1.253 4.098 1.196 1.00 0.00 C ATOM 458 C LEU B 11 -0.103 4.422 0.571 1.00 0.00 C ATOM 459 O LEU B 11 -0.648 3.641 -0.182 1.00 0.00 O ATOM 460 CB LEU B 11 1.069 3.544 2.615 1.00 0.00 C ATOM 461 CG LEU B 11 0.752 2.043 2.578 1.00 0.00 C ATOM 462 CD1 LEU B 11 1.621 1.336 1.535 1.00 0.00 C ATOM 463 CD2 LEU B 11 1.040 1.443 3.953 1.00 0.00 C ATOM 0 H LEU B 11 2.132 5.778 2.173 1.00 0.00 H new ATOM 0 HA LEU B 11 1.755 3.346 0.587 1.00 0.00 H new ATOM 0 HB2 LEU B 11 1.975 3.715 3.197 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.262 4.078 3.117 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.297 1.909 2.314 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.382 0.273 1.523 1.00 0.00 H new ATOM 0 HD12 LEU B 11 1.427 1.762 0.551 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.673 1.469 1.787 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.818 0.376 3.938 1.00 0.00 H new ATOM 0 HD22 LEU B 11 2.091 1.592 4.202 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.417 1.933 4.701 1.00 0.00 H new ATOM 475 N VAL B 12 -0.648 5.574 0.854 1.00 0.00 N ATOM 476 CA VAL B 12 -1.960 5.927 0.245 1.00 0.00 C ATOM 477 C VAL B 12 -1.733 6.342 -1.211 1.00 0.00 C ATOM 478 O VAL B 12 -2.467 5.953 -2.096 1.00 0.00 O ATOM 479 CB VAL B 12 -2.631 7.062 1.040 1.00 0.00 C ATOM 480 CG1 VAL B 12 -2.179 6.994 2.496 1.00 0.00 C ATOM 481 CG2 VAL B 12 -2.254 8.431 0.464 1.00 0.00 C ATOM 0 H VAL B 12 -0.247 6.278 1.473 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.625 5.064 0.274 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.712 6.939 0.972 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -2.652 7.796 3.062 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.465 6.032 2.921 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.096 7.105 2.546 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.741 9.216 1.043 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.173 8.561 0.513 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.580 8.491 -0.574 1.00 0.00 H new ATOM 491 N GLU B 13 -0.713 7.118 -1.471 1.00 0.00 N ATOM 492 CA GLU B 13 -0.447 7.532 -2.876 1.00 0.00 C ATOM 493 C GLU B 13 -0.362 6.271 -3.740 1.00 0.00 C ATOM 494 O GLU B 13 -0.699 6.276 -4.907 1.00 0.00 O ATOM 495 CB GLU B 13 0.865 8.336 -2.944 1.00 0.00 C ATOM 496 CG GLU B 13 2.056 7.416 -3.242 1.00 0.00 C ATOM 497 CD GLU B 13 3.358 8.212 -3.140 1.00 0.00 C ATOM 498 OE1 GLU B 13 3.281 9.425 -3.029 1.00 0.00 O ATOM 499 OE2 GLU B 13 4.411 7.596 -3.174 1.00 0.00 O ATOM 0 H GLU B 13 -0.059 7.479 -0.776 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.250 8.171 -3.245 1.00 0.00 H new ATOM 0 HB2 GLU B 13 0.788 9.100 -3.717 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.028 8.854 -1.999 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.071 6.584 -2.538 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.957 6.988 -4.239 1.00 0.00 H new ATOM 506 N ALA B 14 0.069 5.182 -3.158 1.00 0.00 N ATOM 507 CA ALA B 14 0.156 3.912 -3.923 1.00 0.00 C ATOM 508 C ALA B 14 -1.209 3.237 -3.865 1.00 0.00 C ATOM 509 O ALA B 14 -1.769 2.855 -4.871 1.00 0.00 O ATOM 510 CB ALA B 14 1.212 3.003 -3.292 1.00 0.00 C ATOM 0 H ALA B 14 0.364 5.122 -2.183 1.00 0.00 H new ATOM 0 HA ALA B 14 0.439 4.107 -4.957 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.274 2.072 -3.855 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.180 3.503 -3.310 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.935 2.785 -2.260 1.00 0.00 H new ATOM 516 N LEU B 15 -1.762 3.110 -2.689 1.00 0.00 N ATOM 517 CA LEU B 15 -3.099 2.486 -2.566 1.00 0.00 C ATOM 518 C LEU B 15 -4.079 3.281 -3.427 1.00 0.00 C ATOM 519 O LEU B 15 -4.852 2.725 -4.183 1.00 0.00 O ATOM 520 CB LEU B 15 -3.519 2.520 -1.098 1.00 0.00 C ATOM 521 CG LEU B 15 -2.699 1.476 -0.311 1.00 0.00 C ATOM 522 CD1 LEU B 15 -3.334 1.257 1.055 1.00 0.00 C ATOM 523 CD2 LEU B 15 -2.631 0.131 -1.067 1.00 0.00 C ATOM 0 H LEU B 15 -1.341 3.413 -1.811 1.00 0.00 H new ATOM 0 HA LEU B 15 -3.085 1.450 -2.904 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.356 3.515 -0.684 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.584 2.307 -1.007 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.684 1.856 -0.196 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.755 0.520 1.611 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.347 2.198 1.605 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -4.355 0.896 0.928 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.047 -0.583 -0.487 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.639 -0.257 -1.211 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -2.159 0.283 -2.038 1.00 0.00 H new ATOM 535 N TYR B 16 -4.035 4.583 -3.344 1.00 0.00 N ATOM 536 CA TYR B 16 -4.944 5.405 -4.188 1.00 0.00 C ATOM 537 C TYR B 16 -4.625 5.118 -5.657 1.00 0.00 C ATOM 538 O TYR B 16 -5.489 5.133 -6.509 1.00 0.00 O ATOM 539 CB TYR B 16 -4.713 6.893 -3.905 1.00 0.00 C ATOM 540 CG TYR B 16 -5.939 7.482 -3.249 1.00 0.00 C ATOM 541 CD1 TYR B 16 -7.128 7.612 -3.979 1.00 0.00 C ATOM 542 CD2 TYR B 16 -5.889 7.900 -1.912 1.00 0.00 C ATOM 543 CE1 TYR B 16 -8.267 8.159 -3.372 1.00 0.00 C ATOM 544 CE2 TYR B 16 -7.028 8.447 -1.305 1.00 0.00 C ATOM 545 CZ TYR B 16 -8.217 8.576 -2.036 1.00 0.00 C ATOM 546 OH TYR B 16 -9.339 9.114 -1.439 1.00 0.00 O ATOM 0 H TYR B 16 -3.412 5.109 -2.731 1.00 0.00 H new ATOM 0 HA TYR B 16 -5.982 5.158 -3.965 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -3.846 7.020 -3.257 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -4.497 7.421 -4.834 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -7.167 7.291 -5.009 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -4.973 7.801 -1.349 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -9.183 8.259 -3.935 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -6.989 8.769 -0.275 1.00 0.00 H new ATOM 0 HH TYR B 16 -9.134 9.350 -0.510 1.00 0.00 H new ATOM 556 N LEU B 17 -3.380 4.858 -5.953 1.00 0.00 N ATOM 557 CA LEU B 17 -2.981 4.573 -7.361 1.00 0.00 C ATOM 558 C LEU B 17 -3.314 3.123 -7.715 1.00 0.00 C ATOM 559 O LEU B 17 -3.970 2.846 -8.700 1.00 0.00 O ATOM 560 CB LEU B 17 -1.474 4.802 -7.507 1.00 0.00 C ATOM 561 CG LEU B 17 -0.980 4.210 -8.828 1.00 0.00 C ATOM 562 CD1 LEU B 17 -1.788 4.797 -9.988 1.00 0.00 C ATOM 563 CD2 LEU B 17 0.501 4.555 -9.010 1.00 0.00 C ATOM 0 H LEU B 17 -2.618 4.831 -5.276 1.00 0.00 H new ATOM 0 HA LEU B 17 -3.525 5.235 -8.034 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -1.255 5.869 -7.473 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -0.945 4.341 -6.672 1.00 0.00 H new ATOM 0 HG LEU B 17 -1.106 3.127 -8.814 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -1.435 4.374 -10.928 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -2.843 4.556 -9.855 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -1.663 5.880 -10.007 1.00 0.00 H new ATOM 0 HD21 LEU B 17 0.859 4.136 -9.950 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.623 5.638 -9.026 1.00 0.00 H new ATOM 0 HD23 LEU B 17 1.076 4.137 -8.184 1.00 0.00 H new ATOM 575 N VAL B 18 -2.862 2.200 -6.921 1.00 0.00 N ATOM 576 CA VAL B 18 -3.145 0.767 -7.209 1.00 0.00 C ATOM 577 C VAL B 18 -4.641 0.591 -7.406 1.00 0.00 C ATOM 578 O VAL B 18 -5.093 -0.349 -8.029 1.00 0.00 O ATOM 579 CB VAL B 18 -2.658 -0.105 -6.048 1.00 0.00 C ATOM 580 CG1 VAL B 18 -1.309 0.405 -5.586 1.00 0.00 C ATOM 581 CG2 VAL B 18 -3.633 -0.040 -4.873 1.00 0.00 C ATOM 0 H VAL B 18 -2.307 2.373 -6.083 1.00 0.00 H new ATOM 0 HA VAL B 18 -2.620 0.462 -8.114 1.00 0.00 H new ATOM 0 HB VAL B 18 -2.587 -1.137 -6.392 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -0.952 -0.209 -4.759 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -0.598 0.352 -6.411 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -1.405 1.439 -5.256 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -3.266 -0.667 -4.061 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -3.717 0.990 -4.527 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -4.612 -0.397 -5.193 1.00 0.00 H new ATOM 591 N CYS B 19 -5.416 1.494 -6.884 1.00 0.00 N ATOM 592 CA CYS B 19 -6.881 1.374 -7.052 1.00 0.00 C ATOM 593 C CYS B 19 -7.525 2.761 -7.133 1.00 0.00 C ATOM 594 O CYS B 19 -8.138 3.113 -8.120 1.00 0.00 O ATOM 595 CB CYS B 19 -7.461 0.610 -5.869 1.00 0.00 C ATOM 596 SG CYS B 19 -7.367 -1.163 -6.205 1.00 0.00 S ATOM 0 H CYS B 19 -5.099 2.304 -6.352 1.00 0.00 H new ATOM 0 HA CYS B 19 -7.090 0.838 -7.978 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -6.910 0.850 -4.960 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -8.496 0.906 -5.701 1.00 0.00 H new ATOM 601 N GLY B 20 -7.395 3.550 -6.101 1.00 0.00 N ATOM 602 CA GLY B 20 -8.004 4.910 -6.120 1.00 0.00 C ATOM 603 C GLY B 20 -9.519 4.801 -5.935 1.00 0.00 C ATOM 604 O GLY B 20 -10.037 5.005 -4.855 1.00 0.00 O ATOM 0 H GLY B 20 -6.893 3.311 -5.246 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -7.574 5.522 -5.327 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -7.778 5.407 -7.064 1.00 0.00 H new ATOM 608 N GLU B 21 -10.233 4.489 -6.981 1.00 0.00 N ATOM 609 CA GLU B 21 -11.714 4.377 -6.865 1.00 0.00 C ATOM 610 C GLU B 21 -12.085 3.071 -6.159 1.00 0.00 C ATOM 611 O GLU B 21 -13.198 2.899 -5.703 1.00 0.00 O ATOM 612 CB GLU B 21 -12.339 4.393 -8.262 1.00 0.00 C ATOM 613 CG GLU B 21 -13.823 4.742 -8.148 1.00 0.00 C ATOM 614 CD GLU B 21 -14.329 5.274 -9.490 1.00 0.00 C ATOM 615 OE1 GLU B 21 -14.081 6.434 -9.778 1.00 0.00 O ATOM 616 OE2 GLU B 21 -14.959 4.513 -10.207 1.00 0.00 O ATOM 0 H GLU B 21 -9.855 4.307 -7.911 1.00 0.00 H new ATOM 0 HA GLU B 21 -12.091 5.219 -6.284 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -11.830 5.122 -8.892 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -12.218 3.420 -8.738 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -14.393 3.860 -7.857 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -13.972 5.490 -7.369 1.00 0.00 H new ATOM 623 N ARG B 22 -11.169 2.147 -6.065 1.00 0.00 N ATOM 624 CA ARG B 22 -11.485 0.861 -5.390 1.00 0.00 C ATOM 625 C ARG B 22 -11.251 1.003 -3.882 1.00 0.00 C ATOM 626 O ARG B 22 -11.329 0.046 -3.139 1.00 0.00 O ATOM 627 CB ARG B 22 -10.590 -0.241 -5.959 1.00 0.00 C ATOM 628 CG ARG B 22 -11.461 -1.327 -6.602 1.00 0.00 C ATOM 629 CD ARG B 22 -12.259 -2.065 -5.523 1.00 0.00 C ATOM 630 NE ARG B 22 -13.715 -1.955 -5.818 1.00 0.00 N ATOM 631 CZ ARG B 22 -14.576 -2.652 -5.126 1.00 0.00 C ATOM 632 NH1 ARG B 22 -14.268 -3.854 -4.723 1.00 0.00 N ATOM 633 NH2 ARG B 22 -15.745 -2.149 -4.840 1.00 0.00 N ATOM 0 H ARG B 22 -10.218 2.228 -6.426 1.00 0.00 H new ATOM 0 HA ARG B 22 -12.529 0.600 -5.563 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -9.906 0.177 -6.698 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -9.978 -0.672 -5.167 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -12.141 -0.878 -7.326 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -10.834 -2.032 -7.148 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -11.962 -3.113 -5.490 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -12.043 -1.641 -4.542 1.00 0.00 H new ATOM 0 HE ARG B 22 -14.040 -1.335 -6.560 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -13.355 -4.249 -4.948 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -14.940 -4.399 -4.183 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -15.988 -1.210 -5.157 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -16.416 -2.694 -4.300 1.00 0.00 H new ATOM 647 N GLY B 23 -10.973 2.197 -3.424 1.00 0.00 N ATOM 648 CA GLY B 23 -10.743 2.409 -1.965 1.00 0.00 C ATOM 649 C GLY B 23 -9.649 1.466 -1.465 1.00 0.00 C ATOM 650 O GLY B 23 -9.276 0.521 -2.132 1.00 0.00 O ATOM 0 H GLY B 23 -10.895 3.035 -4.000 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -10.455 3.444 -1.781 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -11.667 2.232 -1.414 1.00 0.00 H new ATOM 654 N PHE B 24 -9.132 1.712 -0.290 1.00 0.00 N ATOM 655 CA PHE B 24 -8.066 0.825 0.254 1.00 0.00 C ATOM 656 C PHE B 24 -8.239 0.678 1.768 1.00 0.00 C ATOM 657 O PHE B 24 -9.049 1.345 2.380 1.00 0.00 O ATOM 658 CB PHE B 24 -6.689 1.421 -0.052 1.00 0.00 C ATOM 659 CG PHE B 24 -6.719 2.917 0.153 1.00 0.00 C ATOM 660 CD1 PHE B 24 -6.515 3.454 1.431 1.00 0.00 C ATOM 661 CD2 PHE B 24 -6.945 3.769 -0.937 1.00 0.00 C ATOM 662 CE1 PHE B 24 -6.537 4.843 1.620 1.00 0.00 C ATOM 663 CE2 PHE B 24 -6.966 5.158 -0.748 1.00 0.00 C ATOM 664 CZ PHE B 24 -6.763 5.695 0.530 1.00 0.00 C ATOM 0 H PHE B 24 -9.402 2.488 0.314 1.00 0.00 H new ATOM 0 HA PHE B 24 -8.144 -0.156 -0.214 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.936 0.971 0.596 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -6.404 1.192 -1.079 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.341 2.798 2.271 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -7.103 3.355 -1.922 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.380 5.257 2.605 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -7.139 5.814 -1.588 1.00 0.00 H new ATOM 0 HZ PHE B 24 -6.781 6.765 0.675 1.00 0.00 H new ATOM 674 N PHE B 25 -7.485 -0.199 2.375 1.00 0.00 N ATOM 675 CA PHE B 25 -7.606 -0.399 3.847 1.00 0.00 C ATOM 676 C PHE B 25 -6.271 -0.075 4.522 1.00 0.00 C ATOM 677 O PHE B 25 -5.435 -0.936 4.713 1.00 0.00 O ATOM 678 CB PHE B 25 -7.981 -1.856 4.129 1.00 0.00 C ATOM 679 CG PHE B 25 -8.687 -1.945 5.461 1.00 0.00 C ATOM 680 CD1 PHE B 25 -10.051 -1.642 5.551 1.00 0.00 C ATOM 681 CD2 PHE B 25 -7.977 -2.330 6.606 1.00 0.00 C ATOM 682 CE1 PHE B 25 -10.706 -1.721 6.787 1.00 0.00 C ATOM 683 CE2 PHE B 25 -8.632 -2.410 7.842 1.00 0.00 C ATOM 684 CZ PHE B 25 -9.996 -2.106 7.932 1.00 0.00 C ATOM 0 H PHE B 25 -6.790 -0.786 1.914 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.378 0.261 4.242 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.626 -2.236 3.337 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.086 -2.478 4.137 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -10.598 -1.347 4.668 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -6.925 -2.565 6.536 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -11.758 -1.485 6.857 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.085 -2.706 8.725 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.501 -2.168 8.885 1.00 0.00 H new ATOM 694 N TYR B 26 -6.065 1.162 4.884 1.00 0.00 N ATOM 695 CA TYR B 26 -4.786 1.546 5.547 1.00 0.00 C ATOM 696 C TYR B 26 -4.894 1.287 7.052 1.00 0.00 C ATOM 697 O TYR B 26 -5.875 1.631 7.681 1.00 0.00 O ATOM 698 CB TYR B 26 -4.515 3.031 5.297 1.00 0.00 C ATOM 699 CG TYR B 26 -3.273 3.457 6.042 1.00 0.00 C ATOM 700 CD1 TYR B 26 -2.041 2.849 5.763 1.00 0.00 C ATOM 701 CD2 TYR B 26 -3.353 4.464 7.012 1.00 0.00 C ATOM 702 CE1 TYR B 26 -0.890 3.248 6.457 1.00 0.00 C ATOM 703 CE2 TYR B 26 -2.204 4.863 7.705 1.00 0.00 C ATOM 704 CZ TYR B 26 -0.972 4.256 7.428 1.00 0.00 C ATOM 705 OH TYR B 26 0.160 4.648 8.114 1.00 0.00 O ATOM 0 H TYR B 26 -6.729 1.925 4.749 1.00 0.00 H new ATOM 0 HA TYR B 26 -3.967 0.953 5.138 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.390 3.213 4.230 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.368 3.626 5.624 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -1.979 2.074 5.014 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -4.302 4.933 7.226 1.00 0.00 H new ATOM 0 HE1 TYR B 26 0.059 2.779 6.244 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -2.267 5.639 8.453 1.00 0.00 H new ATOM 0 HH TYR B 26 -0.072 5.357 8.749 1.00 0.00 H new ATOM 715 N THR B 27 -3.895 0.680 7.636 1.00 0.00 N ATOM 716 CA THR B 27 -3.948 0.397 9.099 1.00 0.00 C ATOM 717 C THR B 27 -2.740 1.036 9.794 1.00 0.00 C ATOM 718 O THR B 27 -1.652 1.077 9.256 1.00 0.00 O ATOM 719 CB THR B 27 -3.923 -1.116 9.326 1.00 0.00 C ATOM 720 OG1 THR B 27 -2.611 -1.607 9.088 1.00 0.00 O ATOM 721 CG2 THR B 27 -4.905 -1.796 8.370 1.00 0.00 C ATOM 0 H THR B 27 -3.046 0.369 7.164 1.00 0.00 H new ATOM 0 HA THR B 27 -4.865 0.815 9.514 1.00 0.00 H new ATOM 0 HB THR B 27 -4.213 -1.333 10.354 1.00 0.00 H new ATOM 0 HG1 THR B 27 -2.593 -2.576 9.235 1.00 0.00 H new ATOM 0 HG21 THR B 27 -4.885 -2.873 8.534 1.00 0.00 H new ATOM 0 HG22 THR B 27 -5.911 -1.419 8.554 1.00 0.00 H new ATOM 0 HG23 THR B 27 -4.619 -1.580 7.341 1.00 0.00 H new