USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=8 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 Set 1.1: A 12 SER OG : rot -64:sc= 0.263 USER MOD Set 1.2: A 15 GLN : amide:sc= 0.968 K(o=1.2,f=-6.4!) USER MOD Set 2.1: A 5 GLN : amide:sc= 0.531 K(o=1,f=0.068) USER MOD Set 2.2: A 19 TYR OH : rot 30:sc= 0.48 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 87:sc= 0.339 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : B 3 ASN : amide:sc= -0.323 K(o=-0.32,f=-1.4) USER MOD Single : B 4 GLN : amide:sc= 0.0076 X(o=0.0076,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.429 X(o=-0.43,f=-0.42) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0454 USER MOD Single : B 10 HIS : no HD1:sc= -0.385 X(o=-0.39,f=-0.14) 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 2.271 -0.495 -2.431 1.00 25.00 N ATOM 10 CA ILE A 2 1.421 -0.904 -3.550 1.00 25.00 C ATOM 11 C ILE A 2 1.405 -2.423 -3.729 1.00 25.00 C ATOM 12 O ILE A 2 0.379 -3.003 -4.088 1.00 25.00 O ATOM 13 CB ILE A 2 1.911 -0.186 -4.876 1.00 25.00 C ATOM 14 CG1 ILE A 2 0.971 -0.468 -6.069 1.00 25.00 C ATOM 15 CG2 ILE A 2 3.362 -0.611 -5.246 1.00 25.00 C ATOM 16 CD1 ILE A 2 -0.418 0.184 -5.965 1.00 25.00 C ATOM 0 HA ILE A 2 0.397 -0.600 -3.330 1.00 25.00 H new ATOM 0 HB ILE A 2 1.894 0.884 -4.671 1.00 25.00 H new ATOM 0 HG12 ILE A 2 1.453 -0.120 -6.983 1.00 25.00 H new ATOM 0 HG13 ILE A 2 0.844 -1.546 -6.166 1.00 25.00 H new ATOM 0 HG21 ILE A 2 3.669 -0.102 -6.160 1.00 25.00 H new ATOM 0 HG22 ILE A 2 4.038 -0.340 -4.435 1.00 25.00 H new ATOM 0 HG23 ILE A 2 3.397 -1.689 -5.403 1.00 25.00 H new ATOM 0 HD11 ILE A 2 -1.006 -0.070 -6.847 1.00 25.00 H new ATOM 0 HD12 ILE A 2 -0.926 -0.182 -5.073 1.00 25.00 H new ATOM 0 HD13 ILE A 2 -0.308 1.267 -5.902 1.00 25.00 H new ATOM 28 N VAL A 3 2.500 -3.091 -3.409 1.00 25.00 N ATOM 29 CA VAL A 3 2.593 -4.548 -3.549 1.00 25.00 C ATOM 30 C VAL A 3 1.664 -5.231 -2.540 1.00 25.00 C ATOM 31 O VAL A 3 0.908 -6.116 -2.892 1.00 25.00 O ATOM 32 CB VAL A 3 4.076 -5.014 -3.329 1.00 25.00 C ATOM 33 CG1 VAL A 3 4.192 -6.555 -3.317 1.00 25.00 C ATOM 34 CG2 VAL A 3 4.963 -4.448 -4.448 1.00 25.00 C ATOM 0 H VAL A 3 3.346 -2.651 -3.048 1.00 25.00 H new ATOM 0 HA VAL A 3 2.284 -4.830 -4.555 1.00 25.00 H new ATOM 0 HB VAL A 3 4.405 -4.640 -2.359 1.00 25.00 H new ATOM 0 HG11 VAL A 3 5.233 -6.840 -3.163 1.00 25.00 H new ATOM 0 HG12 VAL A 3 3.581 -6.960 -2.510 1.00 25.00 H new ATOM 0 HG13 VAL A 3 3.844 -6.953 -4.270 1.00 25.00 H new ATOM 0 HG21 VAL A 3 5.993 -4.772 -4.295 1.00 25.00 H new ATOM 0 HG22 VAL A 3 4.608 -4.811 -5.412 1.00 25.00 H new ATOM 0 HG23 VAL A 3 4.919 -3.359 -4.432 1.00 25.00 H new ATOM 44 N GLU A 4 1.680 -4.784 -1.297 1.00 25.00 N ATOM 45 CA GLU A 4 0.857 -5.367 -0.251 1.00 25.00 C ATOM 46 C GLU A 4 -0.631 -5.093 -0.479 1.00 25.00 C ATOM 47 O GLU A 4 -1.489 -5.885 -0.129 1.00 25.00 O ATOM 48 CB GLU A 4 1.285 -4.797 1.101 1.00 25.00 C ATOM 49 CG GLU A 4 2.703 -5.209 1.539 1.00 25.00 C ATOM 50 CD GLU A 4 3.759 -4.191 1.165 1.00 25.00 C ATOM 51 OE1 GLU A 4 3.737 -3.537 0.143 1.00 25.00 O ATOM 52 OE2 GLU A 4 4.714 -4.093 2.017 1.00 25.00 O ATOM 0 H GLU A 4 2.263 -4.008 -0.984 1.00 25.00 H new ATOM 0 HA GLU A 4 1.000 -6.447 -0.269 1.00 25.00 H new ATOM 0 HB2 GLU A 4 1.232 -3.709 1.057 1.00 25.00 H new ATOM 0 HB3 GLU A 4 0.574 -5.121 1.861 1.00 25.00 H new ATOM 0 HG2 GLU A 4 2.715 -5.356 2.619 1.00 25.00 H new ATOM 0 HG3 GLU A 4 2.953 -6.167 1.084 1.00 25.00 H new ATOM 60 N GLN A 5 -0.918 -3.956 -1.068 1.00 25.00 N ATOM 61 CA GLN A 5 -2.283 -3.533 -1.339 1.00 25.00 C ATOM 62 C GLN A 5 -2.872 -4.307 -2.529 1.00 25.00 C ATOM 63 O GLN A 5 -4.015 -4.714 -2.489 1.00 25.00 O ATOM 64 CB GLN A 5 -2.276 -2.038 -1.663 1.00 25.00 C ATOM 65 CG GLN A 5 -3.676 -1.406 -1.687 1.00 25.00 C ATOM 66 CD GLN A 5 -4.159 -1.005 -0.318 1.00 25.00 C ATOM 67 OE1 GLN A 5 -4.972 -1.675 0.289 1.00 25.00 O ATOM 68 NE2 GLN A 5 -3.666 0.111 0.164 1.00 25.00 N ATOM 0 H GLN A 5 -0.210 -3.290 -1.377 1.00 25.00 H new ATOM 0 HA GLN A 5 -2.897 -3.734 -0.461 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -1.665 -1.518 -0.925 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -1.802 -1.887 -2.633 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -3.663 -0.529 -2.334 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -4.381 -2.113 -2.123 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -2.985 0.644 -0.378 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -3.963 0.446 1.080 1.00 25.00 H new ATOM 77 N CYS A 6 -2.089 -4.465 -3.604 1.00 25.00 N ATOM 78 CA CYS A 6 -2.596 -5.043 -4.849 1.00 25.00 C ATOM 79 C CYS A 6 -2.120 -6.449 -5.194 1.00 25.00 C ATOM 80 O CYS A 6 -2.900 -7.243 -5.688 1.00 25.00 O ATOM 81 CB CYS A 6 -2.250 -4.131 -6.013 1.00 25.00 C ATOM 82 SG CYS A 6 -3.200 -2.569 -6.057 1.00 25.00 S ATOM 0 H CYS A 6 -1.104 -4.200 -3.634 1.00 25.00 H new ATOM 0 HA CYS A 6 -3.669 -5.131 -4.677 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.187 -3.894 -5.970 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -2.419 -4.671 -6.945 1.00 25.00 H new ATOM 87 N CYS A 7 -0.853 -6.764 -4.995 1.00 25.00 N ATOM 88 CA CYS A 7 -0.388 -8.105 -5.351 1.00 25.00 C ATOM 89 C CYS A 7 -0.946 -9.071 -4.318 1.00 25.00 C ATOM 90 O CYS A 7 -1.470 -10.138 -4.656 1.00 25.00 O ATOM 91 CB CYS A 7 1.146 -8.173 -5.393 1.00 25.00 C ATOM 92 SG CYS A 7 1.930 -7.035 -6.587 1.00 25.00 S ATOM 0 H CYS A 7 -0.146 -6.141 -4.604 1.00 25.00 H new ATOM 0 HA CYS A 7 -0.738 -8.369 -6.349 1.00 25.00 H new ATOM 0 HB2 CYS A 7 1.533 -7.956 -4.397 1.00 25.00 H new ATOM 0 HB3 CYS A 7 1.444 -9.193 -5.635 1.00 25.00 H new ATOM 97 N THR A 8 -0.836 -8.681 -3.056 1.00 25.00 N ATOM 98 CA THR A 8 -1.280 -9.502 -1.944 1.00 25.00 C ATOM 99 C THR A 8 -2.790 -9.406 -1.721 1.00 25.00 C ATOM 100 O THR A 8 -3.458 -10.430 -1.553 1.00 25.00 O ATOM 101 CB THR A 8 -0.540 -9.070 -0.665 1.00 25.00 C ATOM 102 OG1 THR A 8 0.872 -9.119 -0.910 1.00 25.00 O ATOM 103 CG2 THR A 8 -0.870 -9.994 0.523 1.00 25.00 C ATOM 0 H THR A 8 -0.436 -7.785 -2.776 1.00 25.00 H new ATOM 0 HA THR A 8 -1.051 -10.540 -2.185 1.00 25.00 H new ATOM 0 HB THR A 8 -0.860 -8.060 -0.410 1.00 25.00 H new ATOM 0 HG1 THR A 8 1.354 -8.844 -0.102 1.00 25.00 H new ATOM 0 HG21 THR A 8 -0.329 -9.657 1.407 1.00 25.00 H new ATOM 0 HG22 THR A 8 -1.942 -9.965 0.720 1.00 25.00 H new ATOM 0 HG23 THR A 8 -0.573 -11.015 0.283 1.00 25.00 H new ATOM 111 N SER A 9 -3.332 -8.194 -1.722 1.00 25.00 N ATOM 112 CA SER A 9 -4.756 -8.001 -1.406 1.00 25.00 C ATOM 113 C SER A 9 -5.552 -7.472 -2.609 1.00 25.00 C ATOM 114 O SER A 9 -5.009 -7.294 -3.701 1.00 25.00 O ATOM 115 CB SER A 9 -4.877 -7.010 -0.236 1.00 25.00 C ATOM 116 OG SER A 9 -3.981 -7.348 0.820 1.00 25.00 O ATOM 0 H SER A 9 -2.822 -7.337 -1.934 1.00 25.00 H new ATOM 0 HA SER A 9 -5.176 -8.971 -1.138 1.00 25.00 H new ATOM 0 HB2 SER A 9 -4.665 -6.000 -0.588 1.00 25.00 H new ATOM 0 HB3 SER A 9 -5.901 -7.008 0.138 1.00 25.00 H new ATOM 0 HG SER A 9 -3.107 -6.938 0.651 1.00 25.00 H new ATOM 122 N ILE A 10 -6.852 -7.294 -2.414 1.00 25.00 N ATOM 123 CA ILE A 10 -7.725 -6.760 -3.462 1.00 25.00 C ATOM 124 C ILE A 10 -7.605 -5.248 -3.372 1.00 25.00 C ATOM 125 O ILE A 10 -7.773 -4.696 -2.296 1.00 25.00 O ATOM 126 CB ILE A 10 -9.226 -7.160 -3.226 1.00 25.00 C ATOM 127 CG1 ILE A 10 -9.414 -8.688 -3.295 1.00 25.00 C ATOM 128 CG2 ILE A 10 -10.153 -6.454 -4.224 1.00 25.00 C ATOM 129 CD1 ILE A 10 -9.233 -9.325 -4.691 1.00 25.00 C ATOM 0 H ILE A 10 -7.330 -7.511 -1.539 1.00 25.00 H new ATOM 0 HA ILE A 10 -7.430 -7.155 -4.434 1.00 25.00 H new ATOM 0 HB ILE A 10 -9.498 -6.832 -2.223 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -8.706 -9.154 -2.609 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -10.414 -8.929 -2.933 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -11.185 -6.751 -4.035 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -10.059 -5.374 -4.107 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -9.875 -6.734 -5.240 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -9.388 -10.402 -4.622 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -9.959 -8.897 -5.383 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -8.225 -9.126 -5.054 1.00 25.00 H new ATOM 141 N CYS A 11 -7.366 -4.587 -4.497 1.00 25.00 N ATOM 142 CA CYS A 11 -7.325 -3.139 -4.520 1.00 25.00 C ATOM 143 C CYS A 11 -8.256 -2.616 -5.618 1.00 25.00 C ATOM 144 O CYS A 11 -8.545 -3.308 -6.604 1.00 25.00 O ATOM 145 CB CYS A 11 -5.891 -2.651 -4.728 1.00 25.00 C ATOM 146 SG CYS A 11 -5.125 -3.156 -6.287 1.00 25.00 S ATOM 0 H CYS A 11 -7.199 -5.032 -5.399 1.00 25.00 H new ATOM 0 HA CYS A 11 -7.670 -2.751 -3.562 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -5.883 -1.562 -4.673 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -5.277 -3.016 -3.905 1.00 25.00 H new ATOM 151 N SER A 12 -8.785 -1.417 -5.390 1.00 25.00 N ATOM 152 CA SER A 12 -9.785 -0.800 -6.273 1.00 25.00 C ATOM 153 C SER A 12 -9.208 0.420 -6.968 1.00 25.00 C ATOM 154 O SER A 12 -8.155 0.916 -6.597 1.00 25.00 O ATOM 155 CB SER A 12 -10.973 -0.352 -5.433 1.00 25.00 C ATOM 156 OG SER A 12 -10.554 0.610 -4.481 1.00 25.00 O ATOM 0 H SER A 12 -8.535 -0.840 -4.587 1.00 25.00 H new ATOM 0 HA SER A 12 -10.087 -1.532 -7.022 1.00 25.00 H new ATOM 0 HB2 SER A 12 -11.745 0.072 -6.076 1.00 25.00 H new ATOM 0 HB3 SER A 12 -11.415 -1.210 -4.926 1.00 25.00 H new ATOM 0 HG SER A 12 -9.921 0.198 -3.857 1.00 25.00 H new ATOM 162 N LEU A 13 -9.925 0.930 -7.962 1.00 25.00 N ATOM 163 CA LEU A 13 -9.458 2.089 -8.710 1.00 25.00 C ATOM 164 C LEU A 13 -9.315 3.311 -7.795 1.00 25.00 C ATOM 165 O LEU A 13 -8.450 4.146 -8.000 1.00 25.00 O ATOM 166 CB LEU A 13 -10.401 2.403 -9.887 1.00 25.00 C ATOM 167 CG LEU A 13 -11.820 2.881 -9.578 1.00 25.00 C ATOM 168 CD1 LEU A 13 -12.013 4.333 -10.067 1.00 25.00 C ATOM 169 CD2 LEU A 13 -12.840 1.958 -10.232 1.00 25.00 C ATOM 0 H LEU A 13 -10.826 0.562 -8.267 1.00 25.00 H new ATOM 0 HA LEU A 13 -8.475 1.849 -9.115 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -9.921 3.165 -10.502 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -10.480 1.503 -10.498 1.00 25.00 H new ATOM 0 HG LEU A 13 -11.972 2.856 -8.499 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -13.028 4.661 -9.841 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -11.300 4.985 -9.562 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -11.848 4.379 -11.143 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -13.847 2.309 -10.005 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -12.691 1.958 -11.312 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -12.713 0.946 -9.848 1.00 25.00 H new ATOM 181 N TYR A 14 -10.131 3.354 -6.755 1.00 25.00 N ATOM 182 CA TYR A 14 -10.093 4.438 -5.778 1.00 25.00 C ATOM 183 C TYR A 14 -8.763 4.464 -5.029 1.00 25.00 C ATOM 184 O TYR A 14 -8.134 5.516 -4.855 1.00 25.00 O ATOM 185 CB TYR A 14 -11.255 4.257 -4.795 1.00 25.00 C ATOM 186 CG TYR A 14 -11.429 5.424 -3.868 1.00 25.00 C ATOM 187 CD1 TYR A 14 -12.116 6.566 -4.290 1.00 25.00 C ATOM 188 CD2 TYR A 14 -10.891 5.386 -2.568 1.00 25.00 C ATOM 189 CE1 TYR A 14 -12.277 7.674 -3.418 1.00 25.00 C ATOM 190 CE2 TYR A 14 -11.054 6.487 -1.686 1.00 25.00 C ATOM 191 CZ TYR A 14 -11.748 7.611 -2.116 1.00 25.00 C ATOM 192 OH TYR A 14 -11.887 8.651 -1.224 1.00 25.00 O ATOM 0 H TYR A 14 -10.837 2.644 -6.561 1.00 25.00 H new ATOM 0 HA TYR A 14 -10.191 5.390 -6.300 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -12.177 4.106 -5.356 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -11.088 3.355 -4.206 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -12.528 6.605 -5.288 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -10.349 4.512 -2.238 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -12.801 8.558 -3.751 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -10.642 6.451 -0.689 1.00 25.00 H new ATOM 0 HH TYR A 14 -11.454 8.416 -0.377 1.00 25.00 H new ATOM 202 N GLN A 15 -8.297 3.298 -4.617 1.00 25.00 N ATOM 203 CA GLN A 15 -6.999 3.210 -3.972 1.00 25.00 C ATOM 204 C GLN A 15 -5.895 3.499 -4.974 1.00 25.00 C ATOM 205 O GLN A 15 -4.976 4.224 -4.664 1.00 25.00 O ATOM 206 CB GLN A 15 -6.786 1.808 -3.389 1.00 25.00 C ATOM 207 CG GLN A 15 -7.450 1.645 -2.023 1.00 25.00 C ATOM 208 CD GLN A 15 -8.321 0.405 -1.908 1.00 25.00 C ATOM 209 OE1 GLN A 15 -8.339 -0.443 -2.784 1.00 25.00 O ATOM 210 NE2 GLN A 15 -9.044 0.307 -0.835 1.00 25.00 N ATOM 0 H GLN A 15 -8.790 2.410 -4.715 1.00 25.00 H new ATOM 0 HA GLN A 15 -6.968 3.946 -3.169 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -7.188 1.065 -4.078 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -5.718 1.613 -3.298 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -6.677 1.607 -1.256 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -8.059 2.526 -1.818 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -9.002 1.037 -0.124 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -9.654 -0.500 -0.703 1.00 25.00 H new ATOM 219 N LEU A 16 -5.996 2.944 -6.175 1.00 25.00 N ATOM 220 CA LEU A 16 -4.984 3.147 -7.214 1.00 25.00 C ATOM 221 C LEU A 16 -4.749 4.636 -7.508 1.00 25.00 C ATOM 222 O LEU A 16 -3.607 5.066 -7.697 1.00 25.00 O ATOM 223 CB LEU A 16 -5.420 2.441 -8.485 1.00 25.00 C ATOM 224 CG LEU A 16 -4.813 1.063 -8.846 1.00 25.00 C ATOM 225 CD1 LEU A 16 -3.347 1.172 -9.064 1.00 25.00 C ATOM 226 CD2 LEU A 16 -5.091 0.022 -7.788 1.00 25.00 C ATOM 0 H LEU A 16 -6.772 2.346 -6.459 1.00 25.00 H new ATOM 0 HA LEU A 16 -4.045 2.731 -6.850 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -6.502 2.316 -8.433 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -5.216 3.114 -9.317 1.00 25.00 H new ATOM 0 HG LEU A 16 -5.295 0.742 -9.770 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -2.943 0.192 -9.316 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -3.151 1.866 -9.881 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -2.870 1.538 -8.155 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -4.646 -0.927 -8.086 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -4.660 0.343 -6.840 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -6.168 -0.102 -7.674 1.00 25.00 H new ATOM 238 N GLU A 17 -5.805 5.449 -7.471 1.00 25.00 N ATOM 239 CA GLU A 17 -5.644 6.892 -7.690 1.00 25.00 C ATOM 240 C GLU A 17 -4.736 7.543 -6.638 1.00 25.00 C ATOM 241 O GLU A 17 -4.016 8.497 -6.934 1.00 25.00 O ATOM 242 CB GLU A 17 -7.001 7.605 -7.678 1.00 25.00 C ATOM 243 CG GLU A 17 -7.822 7.354 -8.942 1.00 25.00 C ATOM 244 CD GLU A 17 -9.097 8.165 -8.984 1.00 25.00 C ATOM 245 OE1 GLU A 17 -9.712 8.528 -8.021 1.00 25.00 O ATOM 246 OE2 GLU A 17 -9.494 8.424 -10.181 1.00 25.00 O ATOM 0 H GLU A 17 -6.763 5.145 -7.296 1.00 25.00 H new ATOM 0 HA GLU A 17 -5.176 7.000 -8.668 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -7.571 7.274 -6.810 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -6.840 8.677 -7.563 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -7.216 7.593 -9.816 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -8.069 6.294 -9.005 1.00 25.00 H new ATOM 254 N ASN A 18 -4.725 7.007 -5.424 1.00 25.00 N ATOM 255 CA ASN A 18 -3.940 7.596 -4.351 1.00 25.00 C ATOM 256 C ASN A 18 -2.452 7.328 -4.567 1.00 25.00 C ATOM 257 O ASN A 18 -1.621 7.978 -3.939 1.00 25.00 O ATOM 258 CB ASN A 18 -4.388 7.050 -2.991 1.00 25.00 C ATOM 259 CG ASN A 18 -5.814 7.429 -2.641 1.00 25.00 C ATOM 260 OD1 ASN A 18 -6.258 8.507 -2.943 1.00 25.00 O ATOM 261 ND2 ASN A 18 -6.508 6.546 -1.978 1.00 25.00 N ATOM 0 H ASN A 18 -5.247 6.171 -5.161 1.00 25.00 H new ATOM 0 HA ASN A 18 -4.103 8.674 -4.360 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -4.297 5.964 -2.994 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -3.718 7.424 -2.217 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -7.465 6.757 -1.695 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -6.094 5.644 -1.742 1.00 25.00 H new ATOM 268 N TYR A 19 -2.118 6.414 -5.471 1.00 25.00 N ATOM 269 CA TYR A 19 -0.709 6.133 -5.767 1.00 25.00 C ATOM 270 C TYR A 19 -0.240 6.992 -6.924 1.00 25.00 C ATOM 271 O TYR A 19 0.926 6.960 -7.289 1.00 25.00 O ATOM 272 CB TYR A 19 -0.534 4.656 -6.136 1.00 25.00 C ATOM 273 CG TYR A 19 -0.809 3.744 -4.971 1.00 25.00 C ATOM 274 CD1 TYR A 19 0.179 3.484 -4.001 1.00 25.00 C ATOM 275 CD2 TYR A 19 -2.074 3.149 -4.824 1.00 25.00 C ATOM 276 CE1 TYR A 19 -0.119 2.617 -2.895 1.00 25.00 C ATOM 277 CE2 TYR A 19 -2.368 2.312 -3.739 1.00 25.00 C ATOM 278 CZ TYR A 19 -1.378 2.051 -2.784 1.00 25.00 C ATOM 279 OH TYR A 19 -1.631 1.230 -1.726 1.00 25.00 O ATOM 0 H TYR A 19 -2.787 5.861 -6.006 1.00 25.00 H new ATOM 0 HA TYR A 19 -0.116 6.360 -4.881 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -1.205 4.406 -6.957 1.00 25.00 H new ATOM 0 HB3 TYR A 19 0.482 4.490 -6.493 1.00 25.00 H new ATOM 0 HD1 TYR A 19 1.157 3.935 -4.089 1.00 25.00 H new ATOM 0 HD2 TYR A 19 -2.837 3.341 -5.564 1.00 25.00 H new ATOM 0 HE1 TYR A 19 0.637 2.407 -2.152 1.00 25.00 H new ATOM 0 HE2 TYR A 19 -3.349 1.872 -3.640 1.00 25.00 H new ATOM 0 HH TYR A 19 -1.085 1.506 -0.960 1.00 25.00 H new ATOM 337 N VAL B 2 -12.290 -3.378 -12.696 1.00 25.00 N ATOM 338 CA VAL B 2 -12.919 -4.124 -11.606 1.00 25.00 C ATOM 339 C VAL B 2 -11.849 -4.357 -10.553 1.00 25.00 C ATOM 340 O VAL B 2 -10.673 -4.443 -10.897 1.00 25.00 O ATOM 341 CB VAL B 2 -13.548 -5.465 -12.115 1.00 25.00 C ATOM 342 CG1 VAL B 2 -12.485 -6.490 -12.533 1.00 25.00 C ATOM 343 CG2 VAL B 2 -14.469 -6.060 -11.042 1.00 25.00 C ATOM 0 HA VAL B 2 -13.748 -3.559 -11.180 1.00 25.00 H new ATOM 0 HB VAL B 2 -14.132 -5.229 -13.004 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -12.974 -7.401 -12.878 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -11.878 -6.077 -13.339 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -11.847 -6.721 -11.680 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -14.900 -6.992 -11.408 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -13.894 -6.257 -10.137 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -15.269 -5.354 -10.817 1.00 25.00 H new ATOM 353 N ASN B 3 -12.248 -4.348 -9.293 1.00 25.00 N ATOM 354 CA ASN B 3 -11.317 -4.510 -8.191 1.00 25.00 C ATOM 355 C ASN B 3 -10.885 -5.974 -8.150 1.00 25.00 C ATOM 356 O ASN B 3 -11.697 -6.885 -8.295 1.00 25.00 O ATOM 357 CB ASN B 3 -11.958 -4.041 -6.871 1.00 25.00 C ATOM 358 CG ASN B 3 -13.186 -4.834 -6.486 1.00 25.00 C ATOM 359 OD1 ASN B 3 -13.099 -5.811 -5.760 1.00 25.00 O ATOM 360 ND2 ASN B 3 -14.337 -4.405 -6.932 1.00 25.00 N ATOM 0 H ASN B 3 -13.220 -4.229 -9.007 1.00 25.00 H new ATOM 0 HA ASN B 3 -10.432 -3.890 -8.333 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -11.221 -4.115 -6.071 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -12.227 -2.989 -6.960 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -15.197 -4.890 -6.675 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -14.376 -3.585 -7.537 1.00 25.00 H new ATOM 367 N GLN B 4 -9.574 -6.185 -8.028 1.00 25.00 N ATOM 368 CA GLN B 4 -8.978 -7.531 -8.106 1.00 25.00 C ATOM 369 C GLN B 4 -7.543 -7.452 -7.587 1.00 25.00 C ATOM 370 O GLN B 4 -7.070 -6.366 -7.223 1.00 25.00 O ATOM 371 CB GLN B 4 -8.999 -8.014 -9.575 1.00 25.00 C ATOM 372 CG GLN B 4 -8.187 -7.127 -10.520 1.00 25.00 C ATOM 373 CD GLN B 4 -8.333 -7.512 -11.954 1.00 25.00 C ATOM 374 OE1 GLN B 4 -7.829 -8.510 -12.397 1.00 25.00 O ATOM 375 NE2 GLN B 4 -9.017 -6.705 -12.688 1.00 25.00 N ATOM 0 H GLN B 4 -8.896 -5.439 -7.874 1.00 25.00 H new ATOM 0 HA GLN B 4 -9.544 -8.239 -7.501 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -8.610 -9.031 -9.620 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -10.032 -8.052 -9.922 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -8.500 -6.091 -10.395 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -7.134 -7.178 -10.242 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -9.430 -5.868 -12.277 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -9.146 -6.903 -13.680 1.00 25.00 H new ATOM 384 N HIS B 5 -6.847 -8.578 -7.616 1.00 25.00 N ATOM 385 CA HIS B 5 -5.411 -8.608 -7.335 1.00 25.00 C ATOM 386 C HIS B 5 -4.686 -8.162 -8.596 1.00 25.00 C ATOM 387 O HIS B 5 -5.046 -8.588 -9.696 1.00 25.00 O ATOM 388 CB HIS B 5 -4.970 -10.029 -6.984 1.00 25.00 C ATOM 389 CG HIS B 5 -5.514 -10.521 -5.676 1.00 25.00 C ATOM 390 ND1 HIS B 5 -5.001 -10.134 -4.451 1.00 25.00 N ATOM 391 CD2 HIS B 5 -6.550 -11.360 -5.363 1.00 25.00 C ATOM 392 CE1 HIS B 5 -5.707 -10.698 -3.488 1.00 25.00 C ATOM 393 NE2 HIS B 5 -6.631 -11.454 -4.007 1.00 25.00 N ATOM 0 H HIS B 5 -7.251 -9.489 -7.832 1.00 25.00 H new ATOM 0 HA HIS B 5 -5.181 -7.954 -6.494 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -5.288 -10.705 -7.777 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -3.881 -10.065 -6.952 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -7.193 -11.862 -6.071 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -5.543 -10.554 -2.430 1.00 25.00 H new ATOM 0 HE2 HIS B 5 -7.301 -12.020 -3.487 1.00 25.00 H new ATOM 402 N LEU B 6 -3.675 -7.313 -8.457 1.00 25.00 N ATOM 403 CA LEU B 6 -2.922 -6.802 -9.603 1.00 25.00 C ATOM 404 C LEU B 6 -1.451 -6.800 -9.224 1.00 25.00 C ATOM 405 O LEU B 6 -1.115 -6.468 -8.114 1.00 25.00 O ATOM 406 CB LEU B 6 -3.367 -5.378 -9.938 1.00 25.00 C ATOM 407 CG LEU B 6 -4.746 -5.256 -10.585 1.00 25.00 C ATOM 408 CD1 LEU B 6 -5.275 -3.850 -10.358 1.00 25.00 C ATOM 409 CD2 LEU B 6 -4.696 -5.556 -12.066 1.00 25.00 C ATOM 0 H LEU B 6 -3.353 -6.960 -7.556 1.00 25.00 H new ATOM 0 HA LEU B 6 -3.097 -7.429 -10.477 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -3.362 -4.789 -9.021 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -2.630 -4.933 -10.607 1.00 25.00 H new ATOM 0 HG LEU B 6 -5.410 -5.988 -10.125 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -6.259 -3.753 -10.816 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -5.353 -3.659 -9.288 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -4.593 -3.128 -10.807 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -5.695 -5.459 -12.491 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -4.023 -4.853 -12.557 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -4.334 -6.573 -12.219 1.00 25.00 H new ATOM 421 N CYS B 7 -0.589 -7.135 -10.162 1.00 25.00 N ATOM 422 CA CYS B 7 0.849 -7.132 -9.899 1.00 25.00 C ATOM 423 C CYS B 7 1.616 -6.898 -11.199 1.00 25.00 C ATOM 424 O CYS B 7 1.041 -6.991 -12.294 1.00 25.00 O ATOM 425 CB CYS B 7 1.284 -8.450 -9.215 1.00 25.00 C ATOM 426 SG CYS B 7 2.675 -8.264 -8.036 1.00 25.00 S ATOM 0 H CYS B 7 -0.849 -7.412 -11.109 1.00 25.00 H new ATOM 0 HA CYS B 7 1.082 -6.317 -9.214 1.00 25.00 H new ATOM 0 HB2 CYS B 7 0.429 -8.871 -8.686 1.00 25.00 H new ATOM 0 HB3 CYS B 7 1.568 -9.168 -9.984 1.00 25.00 H new ATOM 431 N GLY B 8 2.906 -6.565 -11.068 1.00 25.00 N ATOM 432 CA GLY B 8 3.781 -6.355 -12.214 1.00 25.00 C ATOM 433 C GLY B 8 3.238 -5.451 -13.297 1.00 25.00 C ATOM 434 O GLY B 8 2.691 -4.360 -13.037 1.00 25.00 O ATOM 0 H GLY B 8 3.365 -6.435 -10.166 1.00 25.00 H new ATOM 0 HA2 GLY B 8 4.723 -5.938 -11.857 1.00 25.00 H new ATOM 0 HA3 GLY B 8 4.009 -7.325 -12.656 1.00 25.00 H new ATOM 438 N SER B 9 3.355 -5.920 -14.529 1.00 25.00 N ATOM 439 CA SER B 9 2.901 -5.164 -15.694 1.00 25.00 C ATOM 440 C SER B 9 1.398 -4.927 -15.660 1.00 25.00 C ATOM 441 O SER B 9 0.928 -3.893 -16.113 1.00 25.00 O ATOM 442 CB SER B 9 3.293 -5.927 -16.949 1.00 25.00 C ATOM 443 OG SER B 9 4.525 -6.584 -16.731 1.00 25.00 O ATOM 0 H SER B 9 3.763 -6.828 -14.753 1.00 25.00 H new ATOM 0 HA SER B 9 3.377 -4.183 -15.687 1.00 25.00 H new ATOM 0 HB2 SER B 9 2.521 -6.653 -17.203 1.00 25.00 H new ATOM 0 HB3 SER B 9 3.377 -5.243 -17.793 1.00 25.00 H new ATOM 0 HG SER B 9 4.779 -7.078 -17.538 1.00 25.00 H new ATOM 449 N HIS B 10 0.628 -5.830 -15.073 1.00 25.00 N ATOM 450 CA HIS B 10 -0.808 -5.620 -14.970 1.00 25.00 C ATOM 451 C HIS B 10 -1.091 -4.506 -13.970 1.00 25.00 C ATOM 452 O HIS B 10 -2.005 -3.732 -14.163 1.00 25.00 O ATOM 453 CB HIS B 10 -1.550 -6.901 -14.572 1.00 25.00 C ATOM 454 CG HIS B 10 -2.902 -7.010 -15.214 1.00 25.00 C ATOM 455 ND1 HIS B 10 -3.779 -8.094 -15.028 1.00 25.00 N ATOM 456 CD2 HIS B 10 -3.548 -6.187 -16.078 1.00 25.00 C ATOM 457 CE1 HIS B 10 -4.872 -7.875 -15.748 1.00 25.00 C ATOM 458 NE2 HIS B 10 -4.751 -6.735 -16.388 1.00 25.00 N ATOM 0 H HIS B 10 0.966 -6.702 -14.666 1.00 25.00 H new ATOM 0 HA HIS B 10 -1.177 -5.330 -15.954 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -0.949 -7.766 -14.852 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -1.664 -6.929 -13.488 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -3.168 -5.250 -16.457 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -5.728 -8.532 -15.799 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -5.446 -6.328 -17.014 1.00 25.00 H new ATOM 467 N LEU B 11 -0.265 -4.395 -12.928 1.00 25.00 N ATOM 468 CA LEU B 11 -0.407 -3.296 -11.963 1.00 25.00 C ATOM 469 C LEU B 11 -0.113 -1.960 -12.636 1.00 25.00 C ATOM 470 O LEU B 11 -0.870 -1.007 -12.464 1.00 25.00 O ATOM 471 CB LEU B 11 0.544 -3.455 -10.771 1.00 25.00 C ATOM 472 CG LEU B 11 -0.095 -3.329 -9.379 1.00 25.00 C ATOM 473 CD1 LEU B 11 0.967 -3.534 -8.317 1.00 25.00 C ATOM 474 CD2 LEU B 11 -0.794 -1.997 -9.160 1.00 25.00 C ATOM 0 H LEU B 11 0.499 -5.041 -12.730 1.00 25.00 H new ATOM 0 HA LEU B 11 -1.435 -3.324 -11.601 1.00 25.00 H new ATOM 0 HB2 LEU B 11 1.024 -4.431 -10.842 1.00 25.00 H new ATOM 0 HB3 LEU B 11 1.331 -2.706 -10.857 1.00 25.00 H new ATOM 0 HG LEU B 11 -0.863 -4.100 -9.308 1.00 25.00 H new ATOM 0 HD11 LEU B 11 0.515 -3.445 -7.329 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.405 -4.526 -8.428 1.00 25.00 H new ATOM 0 HD13 LEU B 11 1.745 -2.779 -8.430 1.00 25.00 H new ATOM 0 HD21 LEU B 11 -1.224 -1.972 -8.159 1.00 25.00 H new ATOM 0 HD22 LEU B 11 -0.073 -1.186 -9.266 1.00 25.00 H new ATOM 0 HD23 LEU B 11 -1.587 -1.876 -9.898 1.00 25.00 H new ATOM 486 N VAL B 12 0.968 -1.869 -13.405 1.00 25.00 N ATOM 487 CA VAL B 12 1.276 -0.583 -14.031 1.00 25.00 C ATOM 488 C VAL B 12 0.248 -0.253 -15.129 1.00 25.00 C ATOM 489 O VAL B 12 -0.109 0.907 -15.334 1.00 25.00 O ATOM 490 CB VAL B 12 2.751 -0.496 -14.539 1.00 25.00 C ATOM 491 CG1 VAL B 12 2.972 -1.260 -15.826 1.00 25.00 C ATOM 492 CG2 VAL B 12 3.154 0.958 -14.703 1.00 25.00 C ATOM 0 H VAL B 12 1.619 -2.629 -13.605 1.00 25.00 H new ATOM 0 HA VAL B 12 1.193 0.185 -13.262 1.00 25.00 H new ATOM 0 HB VAL B 12 3.383 -0.968 -13.787 1.00 25.00 H new ATOM 0 HG11 VAL B 12 4.014 -1.164 -16.132 1.00 25.00 H new ATOM 0 HG12 VAL B 12 2.735 -2.312 -15.670 1.00 25.00 H new ATOM 0 HG13 VAL B 12 2.327 -0.854 -16.605 1.00 25.00 H new ATOM 0 HG21 VAL B 12 4.183 1.013 -15.057 1.00 25.00 H new ATOM 0 HG22 VAL B 12 2.495 1.439 -15.426 1.00 25.00 H new ATOM 0 HG23 VAL B 12 3.073 1.468 -13.743 1.00 25.00 H new ATOM 502 N GLU B 13 -0.320 -1.286 -15.737 1.00 25.00 N ATOM 503 CA GLU B 13 -1.420 -1.092 -16.686 1.00 25.00 C ATOM 504 C GLU B 13 -2.651 -0.540 -15.979 1.00 25.00 C ATOM 505 O GLU B 13 -3.318 0.334 -16.511 1.00 25.00 O ATOM 506 CB GLU B 13 -1.791 -2.416 -17.341 1.00 25.00 C ATOM 507 CG GLU B 13 -0.956 -2.784 -18.531 1.00 25.00 C ATOM 508 CD GLU B 13 -1.215 -4.183 -19.005 1.00 25.00 C ATOM 509 OE1 GLU B 13 -1.984 -4.930 -18.463 1.00 25.00 O ATOM 510 OE2 GLU B 13 -0.548 -4.499 -20.062 1.00 25.00 O ATOM 0 H GLU B 13 -0.045 -2.258 -15.596 1.00 25.00 H new ATOM 0 HA GLU B 13 -1.086 -0.382 -17.443 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -1.708 -3.209 -16.598 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -2.836 -2.374 -17.647 1.00 25.00 H new ATOM 0 HG2 GLU B 13 -1.159 -2.086 -19.343 1.00 25.00 H new ATOM 0 HG3 GLU B 13 0.099 -2.680 -18.277 1.00 25.00 H new ATOM 518 N ALA B 14 -2.964 -1.022 -14.787 1.00 25.00 N ATOM 519 CA ALA B 14 -4.109 -0.502 -14.065 1.00 25.00 C ATOM 520 C ALA B 14 -3.891 0.956 -13.715 1.00 25.00 C ATOM 521 O ALA B 14 -4.780 1.780 -13.893 1.00 25.00 O ATOM 522 CB ALA B 14 -4.346 -1.318 -12.806 1.00 25.00 C ATOM 0 H ALA B 14 -2.450 -1.760 -14.307 1.00 25.00 H new ATOM 0 HA ALA B 14 -4.990 -0.577 -14.702 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -5.208 -0.919 -12.271 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -4.535 -2.357 -13.076 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -3.465 -1.264 -12.166 1.00 25.00 H new ATOM 528 N LEU B 15 -2.687 1.259 -13.247 1.00 25.00 N ATOM 529 CA LEU B 15 -2.307 2.626 -12.919 1.00 25.00 C ATOM 530 C LEU B 15 -2.428 3.526 -14.159 1.00 25.00 C ATOM 531 O LEU B 15 -2.884 4.662 -14.062 1.00 25.00 O ATOM 532 CB LEU B 15 -0.865 2.648 -12.379 1.00 25.00 C ATOM 533 CG LEU B 15 -0.647 2.926 -10.877 1.00 25.00 C ATOM 534 CD1 LEU B 15 0.842 2.854 -10.591 1.00 25.00 C ATOM 535 CD2 LEU B 15 -1.194 4.290 -10.451 1.00 25.00 C ATOM 0 H LEU B 15 -1.952 0.570 -13.085 1.00 25.00 H new ATOM 0 HA LEU B 15 -2.980 3.008 -12.151 1.00 25.00 H new ATOM 0 HB2 LEU B 15 -0.410 1.684 -12.607 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.312 3.402 -12.940 1.00 25.00 H new ATOM 0 HG LEU B 15 -1.192 2.176 -10.304 1.00 25.00 H new ATOM 0 HD11 LEU B 15 1.019 3.048 -9.533 1.00 25.00 H new ATOM 0 HD12 LEU B 15 1.214 1.861 -10.845 1.00 25.00 H new ATOM 0 HD13 LEU B 15 1.364 3.601 -11.189 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -1.016 4.437 -9.386 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -0.691 5.076 -11.015 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -2.265 4.330 -10.648 1.00 25.00 H new ATOM 547 N TYR B 16 -2.069 3.014 -15.323 1.00 25.00 N ATOM 548 CA TYR B 16 -2.196 3.778 -16.569 1.00 25.00 C ATOM 549 C TYR B 16 -3.663 4.025 -16.921 1.00 25.00 C ATOM 550 O TYR B 16 -4.029 5.131 -17.311 1.00 25.00 O ATOM 551 CB TYR B 16 -1.528 3.026 -17.719 1.00 25.00 C ATOM 552 CG TYR B 16 -1.786 3.647 -19.064 1.00 25.00 C ATOM 553 CD1 TYR B 16 -1.149 4.839 -19.438 1.00 25.00 C ATOM 554 CD2 TYR B 16 -2.685 3.051 -19.970 1.00 25.00 C ATOM 555 CE1 TYR B 16 -1.404 5.429 -20.709 1.00 25.00 C ATOM 556 CE2 TYR B 16 -2.936 3.633 -21.234 1.00 25.00 C ATOM 557 CZ TYR B 16 -2.291 4.824 -21.582 1.00 25.00 C ATOM 558 OH TYR B 16 -2.558 5.394 -22.789 1.00 25.00 O ATOM 0 H TYR B 16 -1.687 2.075 -15.440 1.00 25.00 H new ATOM 0 HA TYR B 16 -1.704 4.739 -16.418 1.00 25.00 H new ATOM 0 HB2 TYR B 16 -0.453 2.989 -17.544 1.00 25.00 H new ATOM 0 HB3 TYR B 16 -1.886 1.996 -17.727 1.00 25.00 H new ATOM 0 HD1 TYR B 16 -0.459 5.314 -18.756 1.00 25.00 H new ATOM 0 HD2 TYR B 16 -3.190 2.137 -19.695 1.00 25.00 H new ATOM 0 HE1 TYR B 16 -0.907 6.345 -20.990 1.00 25.00 H new ATOM 0 HE2 TYR B 16 -3.620 3.162 -21.925 1.00 25.00 H new ATOM 0 HH TYR B 16 -3.201 4.839 -23.278 1.00 25.00 H new ATOM 568 N LEU B 17 -4.504 3.008 -16.810 1.00 25.00 N ATOM 569 CA LEU B 17 -5.904 3.142 -17.210 1.00 25.00 C ATOM 570 C LEU B 17 -6.644 4.101 -16.296 1.00 25.00 C ATOM 571 O LEU B 17 -7.472 4.887 -16.749 1.00 25.00 O ATOM 572 CB LEU B 17 -6.583 1.776 -17.187 1.00 25.00 C ATOM 573 CG LEU B 17 -6.072 0.833 -18.271 1.00 25.00 C ATOM 574 CD1 LEU B 17 -6.512 -0.606 -17.974 1.00 25.00 C ATOM 575 CD2 LEU B 17 -6.559 1.247 -19.654 1.00 25.00 C ATOM 0 H LEU B 17 -4.249 2.088 -16.451 1.00 25.00 H new ATOM 0 HA LEU B 17 -5.932 3.545 -18.222 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -6.427 1.316 -16.211 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -7.658 1.910 -17.308 1.00 25.00 H new ATOM 0 HG LEU B 17 -4.983 0.889 -18.267 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -6.141 -1.269 -18.756 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -6.108 -0.919 -17.011 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -7.600 -0.655 -17.944 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -6.174 0.551 -20.399 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -7.649 1.235 -19.675 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -6.203 2.252 -19.879 1.00 25.00 H new ATOM 587 N VAL B 18 -6.335 4.056 -15.017 1.00 25.00 N ATOM 588 CA VAL B 18 -6.994 4.936 -14.062 1.00 25.00 C ATOM 589 C VAL B 18 -6.390 6.351 -13.990 1.00 25.00 C ATOM 590 O VAL B 18 -7.120 7.324 -13.772 1.00 25.00 O ATOM 591 CB VAL B 18 -7.029 4.278 -12.658 1.00 25.00 C ATOM 592 CG1 VAL B 18 -5.639 4.227 -11.997 1.00 25.00 C ATOM 593 CG2 VAL B 18 -8.023 4.970 -11.746 1.00 25.00 C ATOM 0 H VAL B 18 -5.640 3.428 -14.613 1.00 25.00 H new ATOM 0 HA VAL B 18 -8.011 5.072 -14.429 1.00 25.00 H new ATOM 0 HB VAL B 18 -7.356 3.249 -12.810 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -5.719 3.757 -11.017 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -4.960 3.648 -12.622 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -5.253 5.240 -11.883 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -8.022 4.483 -10.771 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -7.742 6.017 -11.630 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -9.020 4.908 -12.181 1.00 25.00 H new ATOM 603 N CYS B 19 -5.081 6.475 -14.186 1.00 25.00 N ATOM 604 CA CYS B 19 -4.424 7.786 -14.083 1.00 25.00 C ATOM 605 C CYS B 19 -3.599 8.240 -15.292 1.00 25.00 C ATOM 606 O CYS B 19 -3.619 9.423 -15.664 1.00 25.00 O ATOM 607 CB CYS B 19 -3.522 7.801 -12.856 1.00 25.00 C ATOM 608 SG CYS B 19 -3.056 9.484 -12.322 1.00 25.00 S ATOM 0 H CYS B 19 -4.457 5.701 -14.414 1.00 25.00 H new ATOM 0 HA CYS B 19 -5.250 8.494 -14.019 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -4.029 7.294 -12.035 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -2.617 7.232 -13.072 1.00 25.00 H new ATOM 0 HG CYS B 19 -2.291 9.410 -11.273 1.00 25.00 H new ATOM 613 N GLY B 20 -2.866 7.319 -15.900 1.00 25.00 N ATOM 614 CA GLY B 20 -1.999 7.675 -17.012 1.00 25.00 C ATOM 615 C GLY B 20 -2.725 8.274 -18.207 1.00 25.00 C ATOM 616 O GLY B 20 -2.265 9.230 -18.799 1.00 25.00 O ATOM 0 H GLY B 20 -2.854 6.331 -15.646 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -1.252 8.387 -16.661 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -1.462 6.784 -17.338 1.00 25.00 H new