USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 301 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 GLN : amide:sc= -0.474 X(o=-0.76,f=-0.34) USER MOD Set 1.2: A 15 GLN : amide:sc= -0.289 K(o=-0.76,f=-3.1!) USER MOD Set 1.3: A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -38:sc= 0.149 USER MOD Single : A 9 SER OG : rot -23:sc= -0.0793 USER MOD Single : A 12 SER OG : rot 180:sc= 0.203 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.0207 X(o=-0.021,f=-0.3) USER MOD Single : B 4 GLN : amide:sc= 0.406 K(o=0.41,f=-4.9!) USER MOD Single : B 5 HIS : no HD1:sc= -14.2! C(o=-14!,f=-18!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.143 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -4.922 3.715 0.886 1.00 0.00 N ATOM 11 CA ILE A 2 -3.830 3.124 0.061 1.00 0.00 C ATOM 12 C ILE A 2 -3.729 3.885 -1.264 1.00 0.00 C ATOM 13 O ILE A 2 -2.656 4.250 -1.702 1.00 0.00 O ATOM 14 CB ILE A 2 -4.136 1.641 -0.201 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.390 1.154 -1.451 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.640 1.462 -0.410 1.00 0.00 C ATOM 17 CD1 ILE A 2 -1.905 1.510 -1.345 1.00 0.00 C ATOM 0 HA ILE A 2 -2.880 3.203 0.590 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.807 1.057 0.658 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.507 0.076 -1.558 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.820 1.611 -2.342 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.859 0.411 -0.596 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.173 1.791 0.482 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.962 2.056 -1.265 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.383 1.161 -2.236 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.795 2.591 -1.260 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.478 1.032 -0.463 1.00 0.00 H new ATOM 29 N VAL A 3 -4.838 4.124 -1.907 1.00 0.00 N ATOM 30 CA VAL A 3 -4.802 4.857 -3.202 1.00 0.00 C ATOM 31 C VAL A 3 -4.231 6.256 -2.982 1.00 0.00 C ATOM 32 O VAL A 3 -3.035 6.449 -3.025 1.00 0.00 O ATOM 33 CB VAL A 3 -6.215 4.952 -3.767 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.191 5.730 -5.083 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.739 3.541 -4.017 1.00 0.00 C ATOM 0 H VAL A 3 -5.767 3.844 -1.592 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.168 4.323 -3.909 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.863 5.469 -3.059 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.202 5.797 -5.485 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.804 6.734 -4.905 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.549 5.215 -5.798 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.750 3.595 -4.422 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.089 3.033 -4.730 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.753 2.986 -3.079 1.00 0.00 H new ATOM 45 N GLU A 4 -5.065 7.233 -2.742 1.00 0.00 N ATOM 46 CA GLU A 4 -4.544 8.610 -2.514 1.00 0.00 C ATOM 47 C GLU A 4 -3.335 8.533 -1.588 1.00 0.00 C ATOM 48 O GLU A 4 -2.357 9.232 -1.768 1.00 0.00 O ATOM 49 CB GLU A 4 -5.634 9.471 -1.871 1.00 0.00 C ATOM 50 CG GLU A 4 -5.660 10.847 -2.541 1.00 0.00 C ATOM 51 CD GLU A 4 -7.075 11.422 -2.468 1.00 0.00 C ATOM 52 OE1 GLU A 4 -7.980 10.675 -2.136 1.00 0.00 O ATOM 53 OE2 GLU A 4 -7.229 12.599 -2.747 1.00 0.00 O ATOM 0 H GLU A 4 -6.079 7.137 -2.694 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.252 9.058 -3.464 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.604 8.986 -1.975 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.445 9.578 -0.803 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.957 11.518 -2.046 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.343 10.763 -3.581 1.00 0.00 H new ATOM 60 N GLN A 5 -3.382 7.673 -0.610 1.00 0.00 N ATOM 61 CA GLN A 5 -2.222 7.541 0.308 1.00 0.00 C ATOM 62 C GLN A 5 -0.974 7.277 -0.532 1.00 0.00 C ATOM 63 O GLN A 5 0.097 7.776 -0.249 1.00 0.00 O ATOM 64 CB GLN A 5 -2.452 6.369 1.265 1.00 0.00 C ATOM 65 CG GLN A 5 -3.720 6.618 2.084 1.00 0.00 C ATOM 66 CD GLN A 5 -3.519 6.093 3.507 1.00 0.00 C ATOM 67 OE1 GLN A 5 -4.062 6.635 4.449 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.757 5.052 3.704 1.00 0.00 N ATOM 0 H GLN A 5 -4.171 7.059 -0.409 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.099 8.454 0.891 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.546 5.440 0.703 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.595 6.254 1.928 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.948 7.684 2.107 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.570 6.120 1.618 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.301 4.597 2.913 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.617 4.694 4.649 1.00 0.00 H new ATOM 77 N CYS A 6 -1.106 6.496 -1.572 1.00 0.00 N ATOM 78 CA CYS A 6 0.070 6.203 -2.435 1.00 0.00 C ATOM 79 C CYS A 6 -0.050 6.975 -3.754 1.00 0.00 C ATOM 80 O CYS A 6 0.868 7.004 -4.547 1.00 0.00 O ATOM 81 CB CYS A 6 0.129 4.702 -2.722 1.00 0.00 C ATOM 82 SG CYS A 6 0.427 3.804 -1.179 1.00 0.00 S ATOM 0 H CYS A 6 -1.977 6.050 -1.859 1.00 0.00 H new ATOM 0 HA CYS A 6 0.981 6.511 -1.922 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.806 4.370 -3.174 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.922 4.489 -3.438 1.00 0.00 H new ATOM 87 N CYS A 7 -1.171 7.600 -3.997 1.00 0.00 N ATOM 88 CA CYS A 7 -1.342 8.364 -5.265 1.00 0.00 C ATOM 89 C CYS A 7 -1.271 9.861 -4.956 1.00 0.00 C ATOM 90 O CYS A 7 -1.740 10.689 -5.712 1.00 0.00 O ATOM 91 CB CYS A 7 -2.705 8.020 -5.880 1.00 0.00 C ATOM 92 SG CYS A 7 -2.941 8.938 -7.425 1.00 0.00 S ATOM 0 H CYS A 7 -1.976 7.614 -3.371 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.554 8.102 -5.971 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.766 6.949 -6.072 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.502 8.264 -5.177 1.00 0.00 H new ATOM 97 N THR A 8 -0.689 10.216 -3.844 1.00 0.00 N ATOM 98 CA THR A 8 -0.592 11.657 -3.482 1.00 0.00 C ATOM 99 C THR A 8 0.791 11.957 -2.888 1.00 0.00 C ATOM 100 O THR A 8 1.057 13.053 -2.437 1.00 0.00 O ATOM 101 CB THR A 8 -1.683 11.991 -2.459 1.00 0.00 C ATOM 102 OG1 THR A 8 -1.858 13.399 -2.396 1.00 0.00 O ATOM 103 CG2 THR A 8 -1.276 11.464 -1.083 1.00 0.00 C ATOM 0 H THR A 8 -0.277 9.570 -3.171 1.00 0.00 H new ATOM 0 HA THR A 8 -0.728 12.267 -4.375 1.00 0.00 H new ATOM 0 HB THR A 8 -2.619 11.522 -2.762 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.987 13.841 -2.480 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.053 11.703 -0.357 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.145 10.383 -1.132 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.339 11.930 -0.777 1.00 0.00 H new ATOM 111 N SER A 9 1.675 10.993 -2.887 1.00 0.00 N ATOM 112 CA SER A 9 3.036 11.230 -2.324 1.00 0.00 C ATOM 113 C SER A 9 3.959 10.072 -2.713 1.00 0.00 C ATOM 114 O SER A 9 3.628 9.258 -3.551 1.00 0.00 O ATOM 115 CB SER A 9 2.950 11.320 -0.800 1.00 0.00 C ATOM 116 OG SER A 9 2.015 12.328 -0.439 1.00 0.00 O ATOM 0 H SER A 9 1.513 10.054 -3.251 1.00 0.00 H new ATOM 0 HA SER A 9 3.435 12.163 -2.722 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.645 10.360 -0.385 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.930 11.551 -0.382 1.00 0.00 H new ATOM 0 HG SER A 9 1.914 12.961 -1.180 1.00 0.00 H new ATOM 122 N ILE A 10 5.114 9.991 -2.106 1.00 0.00 N ATOM 123 CA ILE A 10 6.058 8.886 -2.434 1.00 0.00 C ATOM 124 C ILE A 10 5.772 7.694 -1.517 1.00 0.00 C ATOM 125 O ILE A 10 6.539 7.385 -0.627 1.00 0.00 O ATOM 126 CB ILE A 10 7.499 9.364 -2.219 1.00 0.00 C ATOM 127 CG1 ILE A 10 7.618 10.842 -2.617 1.00 0.00 C ATOM 128 CG2 ILE A 10 8.455 8.523 -3.070 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.344 11.004 -4.112 1.00 0.00 C ATOM 0 H ILE A 10 5.444 10.645 -1.396 1.00 0.00 H new ATOM 0 HA ILE A 10 5.929 8.588 -3.474 1.00 0.00 H new ATOM 0 HB ILE A 10 7.761 9.252 -1.167 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.911 11.440 -2.042 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.615 11.212 -2.379 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.478 8.866 -2.914 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.375 7.476 -2.779 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.193 8.628 -4.123 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.430 12.055 -4.386 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.068 10.420 -4.680 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.337 10.652 -4.338 1.00 0.00 H new ATOM 141 N CYS A 11 4.668 7.027 -1.723 1.00 0.00 N ATOM 142 CA CYS A 11 4.324 5.859 -0.860 1.00 0.00 C ATOM 143 C CYS A 11 5.532 4.925 -0.746 1.00 0.00 C ATOM 144 O CYS A 11 6.571 5.161 -1.329 1.00 0.00 O ATOM 145 CB CYS A 11 3.148 5.099 -1.477 1.00 0.00 C ATOM 146 SG CYS A 11 1.851 4.880 -0.233 1.00 0.00 S ATOM 0 H CYS A 11 3.988 7.241 -2.453 1.00 0.00 H new ATOM 0 HA CYS A 11 4.049 6.214 0.133 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.756 5.647 -2.334 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.481 4.129 -1.845 1.00 0.00 H new ATOM 151 N SER A 12 5.401 3.865 0.005 1.00 0.00 N ATOM 152 CA SER A 12 6.535 2.915 0.162 1.00 0.00 C ATOM 153 C SER A 12 5.992 1.510 0.428 1.00 0.00 C ATOM 154 O SER A 12 4.970 1.340 1.065 1.00 0.00 O ATOM 155 CB SER A 12 7.412 3.352 1.336 1.00 0.00 C ATOM 156 OG SER A 12 8.105 2.223 1.850 1.00 0.00 O ATOM 0 H SER A 12 4.554 3.617 0.517 1.00 0.00 H new ATOM 0 HA SER A 12 7.129 2.909 -0.752 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.122 4.112 1.011 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.798 3.802 2.116 1.00 0.00 H new ATOM 0 HG SER A 12 8.669 2.500 2.602 1.00 0.00 H new ATOM 162 N LEU A 13 6.665 0.501 -0.058 1.00 0.00 N ATOM 163 CA LEU A 13 6.185 -0.891 0.168 1.00 0.00 C ATOM 164 C LEU A 13 5.744 -1.041 1.624 1.00 0.00 C ATOM 165 O LEU A 13 4.889 -1.839 1.945 1.00 0.00 O ATOM 166 CB LEU A 13 7.309 -1.890 -0.123 1.00 0.00 C ATOM 167 CG LEU A 13 8.110 -1.432 -1.343 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.368 -0.694 -0.878 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.515 -2.651 -2.174 1.00 0.00 C ATOM 0 H LEU A 13 7.525 0.582 -0.601 1.00 0.00 H new ATOM 0 HA LEU A 13 5.347 -1.092 -0.499 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.965 -1.974 0.743 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.890 -2.880 -0.303 1.00 0.00 H new ATOM 0 HG LEU A 13 7.498 -0.764 -1.950 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.940 -0.367 -1.746 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.082 0.174 -0.284 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.979 -1.363 -0.272 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.086 -2.325 -3.044 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.127 -3.318 -1.567 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.621 -3.180 -2.504 1.00 0.00 H new ATOM 181 N TYR A 14 6.327 -0.278 2.508 1.00 0.00 N ATOM 182 CA TYR A 14 5.948 -0.376 3.940 1.00 0.00 C ATOM 183 C TYR A 14 4.427 -0.278 4.076 1.00 0.00 C ATOM 184 O TYR A 14 3.788 -1.134 4.655 1.00 0.00 O ATOM 185 CB TYR A 14 6.601 0.766 4.721 1.00 0.00 C ATOM 186 CG TYR A 14 7.727 0.200 5.598 1.00 0.00 C ATOM 187 CD1 TYR A 14 7.448 -0.779 6.578 1.00 0.00 C ATOM 188 CD2 TYR A 14 9.054 0.646 5.438 1.00 0.00 C ATOM 189 CE1 TYR A 14 8.479 -1.293 7.375 1.00 0.00 C ATOM 190 CE2 TYR A 14 10.078 0.125 6.241 1.00 0.00 C ATOM 191 CZ TYR A 14 9.790 -0.841 7.208 1.00 0.00 C ATOM 192 OH TYR A 14 10.802 -1.351 7.996 1.00 0.00 O ATOM 0 H TYR A 14 7.050 0.409 2.297 1.00 0.00 H new ATOM 0 HA TYR A 14 6.288 -1.332 4.338 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.000 1.511 4.033 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.859 1.269 5.341 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.436 -1.132 6.713 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.283 1.393 4.693 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.259 -2.042 8.122 1.00 0.00 H new ATOM 0 HE2 TYR A 14 11.093 0.472 6.112 1.00 0.00 H new ATOM 0 HH TYR A 14 11.652 -0.930 7.750 1.00 0.00 H new ATOM 202 N GLN A 15 3.843 0.764 3.550 1.00 0.00 N ATOM 203 CA GLN A 15 2.366 0.923 3.651 1.00 0.00 C ATOM 204 C GLN A 15 1.669 -0.123 2.778 1.00 0.00 C ATOM 205 O GLN A 15 0.665 -0.691 3.159 1.00 0.00 O ATOM 206 CB GLN A 15 1.974 2.325 3.177 1.00 0.00 C ATOM 207 CG GLN A 15 2.657 3.371 4.060 1.00 0.00 C ATOM 208 CD GLN A 15 1.708 3.792 5.183 1.00 0.00 C ATOM 209 OE1 GLN A 15 0.511 3.601 5.087 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.192 4.360 6.252 1.00 0.00 N ATOM 0 H GLN A 15 4.327 1.513 3.054 1.00 0.00 H new ATOM 0 HA GLN A 15 2.059 0.786 4.688 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.268 2.464 2.137 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.892 2.446 3.222 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.576 2.963 4.481 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.938 4.239 3.463 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.196 4.521 6.334 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.567 4.643 7.006 1.00 0.00 H new ATOM 219 N LEU A 16 2.189 -0.384 1.610 1.00 0.00 N ATOM 220 CA LEU A 16 1.543 -1.392 0.721 1.00 0.00 C ATOM 221 C LEU A 16 1.755 -2.794 1.293 1.00 0.00 C ATOM 222 O LEU A 16 1.016 -3.712 1.001 1.00 0.00 O ATOM 223 CB LEU A 16 2.157 -1.318 -0.677 1.00 0.00 C ATOM 224 CG LEU A 16 2.226 0.137 -1.135 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.542 0.374 -1.872 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.060 0.436 -2.080 1.00 0.00 C ATOM 0 H LEU A 16 3.029 0.055 1.234 1.00 0.00 H new ATOM 0 HA LEU A 16 0.475 -1.181 0.660 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.156 -1.754 -0.669 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.560 -1.902 -1.378 1.00 0.00 H new ATOM 0 HG LEU A 16 2.166 0.791 -0.265 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.593 1.412 -2.200 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.377 0.163 -1.203 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.597 -0.284 -2.740 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.112 1.475 -2.405 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.119 -0.219 -2.949 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.117 0.265 -1.560 1.00 0.00 H new ATOM 238 N GLU A 17 2.758 -2.965 2.104 1.00 0.00 N ATOM 239 CA GLU A 17 3.019 -4.308 2.693 1.00 0.00 C ATOM 240 C GLU A 17 1.885 -4.666 3.647 1.00 0.00 C ATOM 241 O GLU A 17 1.471 -5.804 3.745 1.00 0.00 O ATOM 242 CB GLU A 17 4.345 -4.286 3.459 1.00 0.00 C ATOM 243 CG GLU A 17 5.497 -4.574 2.493 1.00 0.00 C ATOM 244 CD GLU A 17 6.517 -5.488 3.174 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.070 -5.078 4.181 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.729 -6.581 2.676 1.00 0.00 O ATOM 0 H GLU A 17 3.410 -2.233 2.386 1.00 0.00 H new ATOM 0 HA GLU A 17 3.077 -5.050 1.897 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.488 -3.315 3.933 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.330 -5.030 4.256 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.117 -5.047 1.587 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.973 -3.642 2.190 1.00 0.00 H new ATOM 253 N ASN A 18 1.376 -3.696 4.345 1.00 0.00 N ATOM 254 CA ASN A 18 0.261 -3.960 5.294 1.00 0.00 C ATOM 255 C ASN A 18 -1.041 -4.151 4.511 1.00 0.00 C ATOM 256 O ASN A 18 -2.094 -4.358 5.080 1.00 0.00 O ATOM 257 CB ASN A 18 0.115 -2.774 6.251 1.00 0.00 C ATOM 258 CG ASN A 18 1.471 -2.461 6.885 1.00 0.00 C ATOM 259 OD1 ASN A 18 1.974 -1.362 6.758 1.00 0.00 O ATOM 260 ND2 ASN A 18 2.088 -3.385 7.570 1.00 0.00 N ATOM 0 H ASN A 18 1.685 -2.725 4.300 1.00 0.00 H new ATOM 0 HA ASN A 18 0.475 -4.863 5.866 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.257 -1.902 5.713 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.616 -3.006 7.026 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.992 -3.184 7.998 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.666 -4.308 7.677 1.00 0.00 H new ATOM 267 N TYR A 19 -0.978 -4.083 3.207 1.00 0.00 N ATOM 268 CA TYR A 19 -2.211 -4.262 2.393 1.00 0.00 C ATOM 269 C TYR A 19 -2.232 -5.672 1.807 1.00 0.00 C ATOM 270 O TYR A 19 -3.275 -6.194 1.466 1.00 0.00 O ATOM 271 CB TYR A 19 -2.224 -3.244 1.250 1.00 0.00 C ATOM 272 CG TYR A 19 -2.176 -1.826 1.831 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.540 -1.586 3.176 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.765 -0.743 1.032 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.489 -0.288 3.698 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.719 0.551 1.563 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.080 0.779 2.893 1.00 0.00 C ATOM 278 OH TYR A 19 -2.031 2.056 3.412 1.00 0.00 O ATOM 0 H TYR A 19 -0.126 -3.911 2.673 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.086 -4.112 3.026 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.371 -3.408 0.592 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.122 -3.371 0.645 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.858 -2.406 3.802 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.483 -0.911 0.003 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.767 -0.110 4.726 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.403 1.376 0.942 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.725 2.679 2.720 1.00 0.00 H new ATOM 288 N CYS A 20 -1.091 -6.294 1.672 1.00 0.00 N ATOM 289 CA CYS A 20 -1.072 -7.660 1.094 1.00 0.00 C ATOM 290 C CYS A 20 -2.167 -8.500 1.740 1.00 0.00 C ATOM 291 O CYS A 20 -2.122 -8.809 2.915 1.00 0.00 O ATOM 292 CB CYS A 20 0.276 -8.335 1.319 1.00 0.00 C ATOM 293 SG CYS A 20 0.283 -9.827 0.318 1.00 0.00 S ATOM 0 H CYS A 20 -0.181 -5.916 1.936 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.243 -7.578 0.021 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.093 -7.673 1.032 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.417 -8.576 2.373 1.00 0.00 H new ATOM 366 N GLN B 4 7.154 7.431 -6.414 1.00 0.00 N ATOM 367 CA GLN B 4 6.346 8.616 -6.023 1.00 0.00 C ATOM 368 C GLN B 4 4.880 8.215 -5.830 1.00 0.00 C ATOM 369 O GLN B 4 4.536 7.565 -4.863 1.00 0.00 O ATOM 370 CB GLN B 4 6.461 9.693 -7.108 1.00 0.00 C ATOM 371 CG GLN B 4 6.404 9.038 -8.489 1.00 0.00 C ATOM 372 CD GLN B 4 5.474 9.843 -9.399 1.00 0.00 C ATOM 373 OE1 GLN B 4 4.270 9.691 -9.342 1.00 0.00 O ATOM 374 NE2 GLN B 4 5.985 10.697 -10.243 1.00 0.00 N ATOM 0 HA GLN B 4 6.723 9.013 -5.081 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.652 10.416 -7.004 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.396 10.241 -6.993 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.403 8.991 -8.922 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.046 8.012 -8.402 1.00 0.00 H new ATOM 0 HE21 GLN B 4 6.996 10.824 -10.291 1.00 0.00 H new ATOM 0 HE22 GLN B 4 5.374 11.237 -10.855 1.00 0.00 H new ATOM 383 N HIS B 5 4.008 8.607 -6.717 1.00 0.00 N ATOM 384 CA HIS B 5 2.575 8.255 -6.540 1.00 0.00 C ATOM 385 C HIS B 5 2.247 6.976 -7.307 1.00 0.00 C ATOM 386 O HIS B 5 2.749 6.733 -8.387 1.00 0.00 O ATOM 387 CB HIS B 5 1.715 9.411 -7.042 1.00 0.00 C ATOM 388 CG HIS B 5 2.066 10.645 -6.256 1.00 0.00 C ATOM 389 ND1 HIS B 5 3.345 10.854 -5.783 1.00 0.00 N ATOM 390 CD2 HIS B 5 1.305 11.706 -5.856 1.00 0.00 C ATOM 391 CE1 HIS B 5 3.326 12.018 -5.119 1.00 0.00 C ATOM 392 NE2 HIS B 5 2.098 12.577 -5.137 1.00 0.00 N ATOM 0 H HIS B 5 4.225 9.152 -7.551 1.00 0.00 H new ATOM 0 HA HIS B 5 2.369 8.081 -5.484 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.888 9.578 -8.105 1.00 0.00 H new ATOM 0 HB3 HIS B 5 0.657 9.175 -6.924 1.00 0.00 H new ATOM 0 HD2 HIS B 5 0.255 11.841 -6.068 1.00 0.00 H new ATOM 0 HE1 HIS B 5 4.185 12.454 -4.631 1.00 0.00 H new ATOM 0 HE2 HIS B 5 1.815 13.459 -4.709 1.00 0.00 H new ATOM 400 N LEU B 6 1.413 6.150 -6.739 1.00 0.00 N ATOM 401 CA LEU B 6 1.049 4.872 -7.403 1.00 0.00 C ATOM 402 C LEU B 6 -0.448 4.867 -7.702 1.00 0.00 C ATOM 403 O LEU B 6 -1.247 4.387 -6.926 1.00 0.00 O ATOM 404 CB LEU B 6 1.398 3.707 -6.477 1.00 0.00 C ATOM 405 CG LEU B 6 2.912 3.666 -6.249 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.631 3.635 -7.599 1.00 0.00 C ATOM 407 CD2 LEU B 6 3.349 4.908 -5.470 1.00 0.00 C ATOM 0 H LEU B 6 0.966 6.309 -5.836 1.00 0.00 H new ATOM 0 HA LEU B 6 1.602 4.769 -8.337 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.880 3.819 -5.525 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.061 2.768 -6.915 1.00 0.00 H new ATOM 0 HG LEU B 6 3.166 2.772 -5.679 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.708 3.606 -7.437 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.324 2.749 -8.155 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.374 4.528 -8.169 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.427 4.876 -5.309 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.093 5.802 -6.038 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.839 4.932 -4.507 1.00 0.00 H new ATOM 419 N CYS B 7 -0.829 5.405 -8.823 1.00 0.00 N ATOM 420 CA CYS B 7 -2.270 5.442 -9.181 1.00 0.00 C ATOM 421 C CYS B 7 -2.526 4.457 -10.324 1.00 0.00 C ATOM 422 O CYS B 7 -1.609 3.991 -10.973 1.00 0.00 O ATOM 423 CB CYS B 7 -2.659 6.859 -9.620 1.00 0.00 C ATOM 424 SG CYS B 7 -1.656 8.079 -8.726 1.00 0.00 S ATOM 0 H CYS B 7 -0.201 5.823 -9.510 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.870 5.163 -8.315 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.511 6.970 -10.694 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.717 7.032 -9.425 1.00 0.00 H new ATOM 429 N GLY B 8 -3.764 4.131 -10.575 1.00 0.00 N ATOM 430 CA GLY B 8 -4.071 3.172 -11.674 1.00 0.00 C ATOM 431 C GLY B 8 -3.261 1.891 -11.472 1.00 0.00 C ATOM 432 O GLY B 8 -3.293 1.283 -10.419 1.00 0.00 O ATOM 0 H GLY B 8 -4.575 4.486 -10.068 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.137 2.943 -11.685 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.831 3.619 -12.639 1.00 0.00 H new ATOM 436 N SER B 9 -2.531 1.474 -12.470 1.00 0.00 N ATOM 437 CA SER B 9 -1.722 0.231 -12.327 1.00 0.00 C ATOM 438 C SER B 9 -0.598 0.465 -11.319 1.00 0.00 C ATOM 439 O SER B 9 -0.368 -0.341 -10.439 1.00 0.00 O ATOM 440 CB SER B 9 -1.119 -0.150 -13.674 1.00 0.00 C ATOM 441 OG SER B 9 -1.533 0.788 -14.658 1.00 0.00 O ATOM 0 H SER B 9 -2.460 1.939 -13.375 1.00 0.00 H new ATOM 0 HA SER B 9 -2.366 -0.576 -11.977 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.031 -0.167 -13.606 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.436 -1.154 -13.956 1.00 0.00 H new ATOM 0 HG SER B 9 -1.145 0.546 -15.525 1.00 0.00 H new ATOM 447 N ASP B 10 0.105 1.561 -11.436 1.00 0.00 N ATOM 448 CA ASP B 10 1.211 1.835 -10.477 1.00 0.00 C ATOM 449 C ASP B 10 0.722 1.525 -9.065 1.00 0.00 C ATOM 450 O ASP B 10 1.489 1.169 -8.192 1.00 0.00 O ATOM 451 CB ASP B 10 1.618 3.307 -10.566 1.00 0.00 C ATOM 452 CG ASP B 10 1.707 3.725 -12.035 1.00 0.00 C ATOM 453 OD1 ASP B 10 2.761 3.539 -12.620 1.00 0.00 O ATOM 454 OD2 ASP B 10 0.720 4.223 -12.549 1.00 0.00 O ATOM 0 H ASP B 10 -0.039 2.274 -12.151 1.00 0.00 H new ATOM 0 HA ASP B 10 2.073 1.213 -10.718 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.891 3.928 -10.044 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.579 3.460 -10.075 1.00 0.00 H new ATOM 459 N LEU B 11 -0.556 1.650 -8.842 1.00 0.00 N ATOM 460 CA LEU B 11 -1.113 1.360 -7.495 1.00 0.00 C ATOM 461 C LEU B 11 -1.144 -0.154 -7.280 1.00 0.00 C ATOM 462 O LEU B 11 -0.783 -0.646 -6.227 1.00 0.00 O ATOM 463 CB LEU B 11 -2.532 1.931 -7.408 1.00 0.00 C ATOM 464 CG LEU B 11 -3.047 1.908 -5.961 1.00 0.00 C ATOM 465 CD1 LEU B 11 -1.912 2.202 -4.974 1.00 0.00 C ATOM 466 CD2 LEU B 11 -4.127 2.978 -5.809 1.00 0.00 C ATOM 0 H LEU B 11 -1.241 1.942 -9.539 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.492 1.818 -6.725 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.540 2.954 -7.784 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.201 1.352 -8.045 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.450 0.918 -5.744 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.301 2.180 -3.956 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.132 1.448 -5.081 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.495 3.187 -5.182 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.502 2.973 -4.786 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.704 3.957 -6.036 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -4.946 2.768 -6.497 1.00 0.00 H new ATOM 478 N VAL B 12 -1.551 -0.905 -8.270 1.00 0.00 N ATOM 479 CA VAL B 12 -1.571 -2.384 -8.095 1.00 0.00 C ATOM 480 C VAL B 12 -0.163 -2.915 -8.378 1.00 0.00 C ATOM 481 O VAL B 12 0.272 -3.890 -7.798 1.00 0.00 O ATOM 482 CB VAL B 12 -2.620 -3.033 -9.032 1.00 0.00 C ATOM 483 CG1 VAL B 12 -3.590 -1.972 -9.545 1.00 0.00 C ATOM 484 CG2 VAL B 12 -1.949 -3.708 -10.232 1.00 0.00 C ATOM 0 H VAL B 12 -1.866 -0.563 -9.178 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.859 -2.639 -7.075 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.157 -3.787 -8.456 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.324 -2.438 -10.203 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.101 -1.508 -8.701 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.038 -1.211 -10.097 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.711 -4.154 -10.871 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.388 -2.966 -10.800 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.270 -4.485 -9.880 1.00 0.00 H new ATOM 494 N GLU B 13 0.559 -2.263 -9.251 1.00 0.00 N ATOM 495 CA GLU B 13 1.944 -2.715 -9.550 1.00 0.00 C ATOM 496 C GLU B 13 2.742 -2.675 -8.253 1.00 0.00 C ATOM 497 O GLU B 13 3.542 -3.543 -7.970 1.00 0.00 O ATOM 498 CB GLU B 13 2.582 -1.781 -10.580 1.00 0.00 C ATOM 499 CG GLU B 13 2.118 -2.177 -11.984 1.00 0.00 C ATOM 500 CD GLU B 13 2.723 -3.532 -12.358 1.00 0.00 C ATOM 501 OE1 GLU B 13 2.102 -4.538 -12.057 1.00 0.00 O ATOM 502 OE2 GLU B 13 3.795 -3.540 -12.939 1.00 0.00 O ATOM 0 H GLU B 13 0.248 -1.440 -9.767 1.00 0.00 H new ATOM 0 HA GLU B 13 1.934 -3.726 -9.957 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.304 -0.748 -10.371 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.669 -1.838 -10.515 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.030 -2.231 -12.017 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.422 -1.419 -12.706 1.00 0.00 H new ATOM 509 N ALA B 14 2.495 -1.677 -7.454 1.00 0.00 N ATOM 510 CA ALA B 14 3.196 -1.559 -6.150 1.00 0.00 C ATOM 511 C ALA B 14 2.736 -2.714 -5.264 1.00 0.00 C ATOM 512 O ALA B 14 3.527 -3.496 -4.779 1.00 0.00 O ATOM 513 CB ALA B 14 2.829 -0.226 -5.492 1.00 0.00 C ATOM 0 H ALA B 14 1.829 -0.930 -7.652 1.00 0.00 H new ATOM 0 HA ALA B 14 4.276 -1.596 -6.291 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.343 -0.139 -4.535 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.130 0.596 -6.142 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.752 -0.184 -5.330 1.00 0.00 H new ATOM 519 N LEU B 15 1.452 -2.840 -5.074 1.00 0.00 N ATOM 520 CA LEU B 15 0.930 -3.961 -4.248 1.00 0.00 C ATOM 521 C LEU B 15 1.276 -5.275 -4.947 1.00 0.00 C ATOM 522 O LEU B 15 1.266 -6.337 -4.358 1.00 0.00 O ATOM 523 CB LEU B 15 -0.586 -3.833 -4.125 1.00 0.00 C ATOM 524 CG LEU B 15 -0.923 -2.933 -2.939 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.557 -1.635 -3.442 1.00 0.00 C ATOM 526 CD2 LEU B 15 -1.907 -3.660 -2.029 1.00 0.00 C ATOM 0 H LEU B 15 0.743 -2.214 -5.456 1.00 0.00 H new ATOM 0 HA LEU B 15 1.374 -3.937 -3.253 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.003 -3.416 -5.042 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.035 -4.817 -3.989 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.013 -2.697 -2.387 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.797 -0.994 -2.593 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.857 -1.119 -4.100 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.470 -1.865 -3.992 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.154 -3.025 -1.178 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.815 -3.890 -2.586 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.456 -4.586 -1.671 1.00 0.00 H new ATOM 538 N TYR B 16 1.580 -5.199 -6.210 1.00 0.00 N ATOM 539 CA TYR B 16 1.934 -6.424 -6.976 1.00 0.00 C ATOM 540 C TYR B 16 3.285 -6.958 -6.493 1.00 0.00 C ATOM 541 O TYR B 16 3.553 -8.142 -6.563 1.00 0.00 O ATOM 542 CB TYR B 16 2.031 -6.077 -8.464 1.00 0.00 C ATOM 543 CG TYR B 16 0.987 -6.886 -9.247 1.00 0.00 C ATOM 544 CD1 TYR B 16 -0.376 -6.843 -8.880 1.00 0.00 C ATOM 545 CD2 TYR B 16 1.375 -7.686 -10.341 1.00 0.00 C ATOM 546 CE1 TYR B 16 -1.323 -7.587 -9.596 1.00 0.00 C ATOM 547 CE2 TYR B 16 0.420 -8.424 -11.051 1.00 0.00 C ATOM 548 CZ TYR B 16 -0.925 -8.374 -10.680 1.00 0.00 C ATOM 549 OH TYR B 16 -1.862 -9.104 -11.383 1.00 0.00 O ATOM 0 H TYR B 16 1.599 -4.334 -6.749 1.00 0.00 H new ATOM 0 HA TYR B 16 1.167 -7.184 -6.823 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.865 -5.010 -8.611 1.00 0.00 H new ATOM 0 HB3 TYR B 16 3.032 -6.298 -8.836 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -0.689 -6.235 -8.045 1.00 0.00 H new ATOM 0 HD2 TYR B 16 2.414 -7.730 -10.633 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -2.364 -7.552 -9.309 1.00 0.00 H new ATOM 0 HE2 TYR B 16 0.725 -9.034 -11.888 1.00 0.00 H new ATOM 0 HH TYR B 16 -1.419 -9.595 -12.106 1.00 0.00 H new ATOM 559 N LEU B 17 4.146 -6.099 -6.010 1.00 0.00 N ATOM 560 CA LEU B 17 5.475 -6.576 -5.535 1.00 0.00 C ATOM 561 C LEU B 17 5.489 -6.662 -4.005 1.00 0.00 C ATOM 562 O LEU B 17 6.264 -7.395 -3.424 1.00 0.00 O ATOM 563 CB LEU B 17 6.570 -5.626 -6.016 1.00 0.00 C ATOM 564 CG LEU B 17 6.502 -4.315 -5.248 1.00 0.00 C ATOM 565 CD1 LEU B 17 7.914 -3.877 -4.858 1.00 0.00 C ATOM 566 CD2 LEU B 17 5.873 -3.269 -6.152 1.00 0.00 C ATOM 0 H LEU B 17 3.986 -5.095 -5.925 1.00 0.00 H new ATOM 0 HA LEU B 17 5.661 -7.569 -5.944 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.548 -6.087 -5.878 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.455 -5.437 -7.083 1.00 0.00 H new ATOM 0 HG LEU B 17 5.908 -4.436 -4.342 1.00 0.00 H new ATOM 0 HD11 LEU B 17 7.865 -2.937 -4.308 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.372 -4.642 -4.230 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.514 -3.739 -5.758 1.00 0.00 H new ATOM 0 HD21 LEU B 17 5.813 -2.318 -5.622 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.483 -3.148 -7.047 1.00 0.00 H new ATOM 0 HD23 LEU B 17 4.871 -3.589 -6.436 1.00 0.00 H new ATOM 578 N VAL B 18 4.636 -5.924 -3.349 1.00 0.00 N ATOM 579 CA VAL B 18 4.600 -5.968 -1.859 1.00 0.00 C ATOM 580 C VAL B 18 4.117 -7.340 -1.414 1.00 0.00 C ATOM 581 O VAL B 18 4.645 -7.948 -0.504 1.00 0.00 O ATOM 582 CB VAL B 18 3.630 -4.904 -1.336 1.00 0.00 C ATOM 583 CG1 VAL B 18 3.851 -3.598 -2.097 1.00 0.00 C ATOM 584 CG2 VAL B 18 2.184 -5.385 -1.539 1.00 0.00 C ATOM 0 H VAL B 18 3.962 -5.292 -3.780 1.00 0.00 H new ATOM 0 HA VAL B 18 5.598 -5.776 -1.465 1.00 0.00 H new ATOM 0 HB VAL B 18 3.808 -4.737 -0.274 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.161 -2.840 -1.726 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.877 -3.260 -1.949 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.673 -3.762 -3.160 1.00 0.00 H new ATOM 0 HG21 VAL B 18 1.493 -4.628 -1.167 1.00 0.00 H new ATOM 0 HG22 VAL B 18 2.002 -5.552 -2.601 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.030 -6.316 -0.993 1.00 0.00 H new ATOM 594 N CYS B 19 3.100 -7.815 -2.058 1.00 0.00 N ATOM 595 CA CYS B 19 2.532 -9.133 -1.707 1.00 0.00 C ATOM 596 C CYS B 19 3.531 -10.233 -2.067 1.00 0.00 C ATOM 597 O CYS B 19 3.492 -11.323 -1.533 1.00 0.00 O ATOM 598 CB CYS B 19 1.241 -9.335 -2.505 1.00 0.00 C ATOM 599 SG CYS B 19 -0.219 -9.086 -1.488 1.00 0.00 S ATOM 0 H CYS B 19 2.630 -7.337 -2.827 1.00 0.00 H new ATOM 0 HA CYS B 19 2.323 -9.177 -0.638 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.221 -8.641 -3.345 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.226 -10.342 -2.922 1.00 0.00 H new ATOM 604 N GLY B 20 4.423 -9.953 -2.974 1.00 0.00 N ATOM 605 CA GLY B 20 5.423 -10.981 -3.377 1.00 0.00 C ATOM 606 C GLY B 20 4.823 -11.879 -4.460 1.00 0.00 C ATOM 607 O GLY B 20 5.512 -12.659 -5.086 1.00 0.00 O ATOM 0 H GLY B 20 4.504 -9.057 -3.454 1.00 0.00 H new ATOM 0 HA2 GLY B 20 6.327 -10.498 -3.749 1.00 0.00 H new ATOM 0 HA3 GLY B 20 5.714 -11.579 -2.513 1.00 0.00 H new ATOM 626 N ARG B 22 1.441 -13.181 -3.871 1.00 0.00 N ATOM 627 CA ARG B 22 0.372 -13.972 -3.197 1.00 0.00 C ATOM 628 C ARG B 22 -0.999 -13.431 -3.609 1.00 0.00 C ATOM 629 O ARG B 22 -1.547 -13.812 -4.624 1.00 0.00 O ATOM 630 CB ARG B 22 0.538 -13.865 -1.680 1.00 0.00 C ATOM 631 CG ARG B 22 1.444 -14.993 -1.185 1.00 0.00 C ATOM 632 CD ARG B 22 1.482 -14.983 0.344 1.00 0.00 C ATOM 633 NE ARG B 22 1.976 -16.300 0.840 1.00 0.00 N ATOM 634 CZ ARG B 22 3.003 -16.869 0.270 1.00 0.00 C ATOM 635 NH1 ARG B 22 4.212 -16.465 0.551 1.00 0.00 N ATOM 636 NH2 ARG B 22 2.822 -17.842 -0.580 1.00 0.00 N ATOM 0 HA ARG B 22 0.449 -15.018 -3.493 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.967 -12.898 -1.418 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.435 -13.925 -1.192 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.075 -15.954 -1.544 1.00 0.00 H new ATOM 0 HG3 ARG B 22 2.450 -14.868 -1.585 1.00 0.00 H new ATOM 0 HD2 ARG B 22 2.133 -14.183 0.697 1.00 0.00 H new ATOM 0 HD3 ARG B 22 0.487 -14.783 0.741 1.00 0.00 H new ATOM 0 HE ARG B 22 1.511 -16.756 1.625 1.00 0.00 H new ATOM 0 HH11 ARG B 22 4.354 -15.705 1.216 1.00 0.00 H new ATOM 0 HH12 ARG B 22 5.015 -16.910 0.106 1.00 0.00 H new ATOM 0 HH21 ARG B 22 1.877 -18.158 -0.799 1.00 0.00 H new ATOM 0 HH22 ARG B 22 3.625 -18.286 -1.025 1.00 0.00 H new ATOM 650 N GLY B 23 -1.557 -12.549 -2.830 1.00 0.00 N ATOM 651 CA GLY B 23 -2.893 -11.984 -3.177 1.00 0.00 C ATOM 652 C GLY B 23 -3.045 -10.603 -2.539 1.00 0.00 C ATOM 653 O GLY B 23 -3.250 -10.478 -1.348 1.00 0.00 O ATOM 0 H GLY B 23 -1.147 -12.193 -1.967 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -2.998 -11.910 -4.259 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -3.683 -12.648 -2.825 1.00 0.00 H new ATOM 657 N PHE B 24 -2.946 -9.563 -3.323 1.00 0.00 N ATOM 658 CA PHE B 24 -3.083 -8.192 -2.764 1.00 0.00 C ATOM 659 C PHE B 24 -4.554 -7.788 -2.715 1.00 0.00 C ATOM 660 O PHE B 24 -5.444 -8.609 -2.814 1.00 0.00 O ATOM 661 CB PHE B 24 -2.305 -7.199 -3.634 1.00 0.00 C ATOM 662 CG PHE B 24 -2.879 -7.133 -5.039 1.00 0.00 C ATOM 663 CD1 PHE B 24 -3.904 -8.005 -5.450 1.00 0.00 C ATOM 664 CD2 PHE B 24 -2.371 -6.187 -5.942 1.00 0.00 C ATOM 665 CE1 PHE B 24 -4.413 -7.925 -6.754 1.00 0.00 C ATOM 666 CE2 PHE B 24 -2.883 -6.111 -7.243 1.00 0.00 C ATOM 667 CZ PHE B 24 -3.902 -6.979 -7.648 1.00 0.00 C ATOM 0 H PHE B 24 -2.776 -9.606 -4.328 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.679 -8.182 -1.752 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.337 -6.209 -3.178 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.257 -7.495 -3.680 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -4.299 -8.736 -4.761 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -1.583 -5.516 -5.633 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.200 -8.594 -7.068 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -2.490 -5.381 -7.935 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.295 -6.919 -8.652 1.00 0.00 H new ATOM 677 N PHE B 25 -4.806 -6.524 -2.562 1.00 0.00 N ATOM 678 CA PHE B 25 -6.213 -6.040 -2.505 1.00 0.00 C ATOM 679 C PHE B 25 -6.390 -4.884 -3.491 1.00 0.00 C ATOM 680 O PHE B 25 -7.265 -4.903 -4.331 1.00 0.00 O ATOM 681 CB PHE B 25 -6.528 -5.554 -1.088 1.00 0.00 C ATOM 682 CG PHE B 25 -8.049 -5.423 -0.926 1.00 0.00 C ATOM 683 CD1 PHE B 25 -8.861 -6.575 -0.824 1.00 0.00 C ATOM 684 CD2 PHE B 25 -8.659 -4.152 -0.880 1.00 0.00 C ATOM 685 CE1 PHE B 25 -10.247 -6.450 -0.679 1.00 0.00 C ATOM 686 CE2 PHE B 25 -10.048 -4.040 -0.732 1.00 0.00 C ATOM 687 CZ PHE B 25 -10.840 -5.186 -0.631 1.00 0.00 C ATOM 0 H PHE B 25 -4.095 -5.798 -2.473 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.890 -6.853 -2.769 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.131 -6.255 -0.354 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.047 -4.593 -0.905 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.410 -7.556 -0.858 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.053 -3.262 -0.959 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.861 -7.335 -0.604 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -10.508 -3.064 -0.696 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.910 -5.095 -0.516 1.00 0.00 H new ATOM 697 N TYR B 26 -5.561 -3.879 -3.393 1.00 0.00 N ATOM 698 CA TYR B 26 -5.677 -2.719 -4.322 1.00 0.00 C ATOM 699 C TYR B 26 -7.148 -2.315 -4.458 1.00 0.00 C ATOM 700 O TYR B 26 -7.888 -2.871 -5.246 1.00 0.00 O ATOM 701 CB TYR B 26 -5.117 -3.104 -5.696 1.00 0.00 C ATOM 702 CG TYR B 26 -5.567 -2.069 -6.736 1.00 0.00 C ATOM 703 CD1 TYR B 26 -5.350 -0.690 -6.518 1.00 0.00 C ATOM 704 CD2 TYR B 26 -6.208 -2.481 -7.921 1.00 0.00 C ATOM 705 CE1 TYR B 26 -5.764 0.248 -7.472 1.00 0.00 C ATOM 706 CE2 TYR B 26 -6.620 -1.535 -8.868 1.00 0.00 C ATOM 707 CZ TYR B 26 -6.397 -0.175 -8.644 1.00 0.00 C ATOM 708 OH TYR B 26 -6.804 0.754 -9.580 1.00 0.00 O ATOM 0 H TYR B 26 -4.808 -3.812 -2.709 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.109 -1.878 -3.924 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.029 -3.149 -5.658 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.467 -4.097 -5.979 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.863 -0.358 -5.613 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.383 -3.532 -8.100 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -5.594 1.301 -7.302 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.111 -1.858 -9.774 1.00 0.00 H new ATOM 0 HH TYR B 26 -7.225 0.294 -10.336 1.00 0.00 H new