USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 292 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 180:sc= 0.0598 USER MOD Set 1.2: A 15 GLN : amide:sc= 0.0915 K(o=0.15,f=-6.1!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.033) USER MOD Single : A 8 THR OG1 : rot -160:sc= -0.345 USER MOD Single : A 9 SER OG : rot -170:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.228 K(o=-0.23,f=-1.4!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.315 K(o=-0.31,f=-3.3!) USER MOD Single : B 5 HIS : no HD1:sc= -6.72! C(o=-6.7!,f=-7.5!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0575 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -3.317 6.234 -0.315 1.00 0.00 N ATOM 11 CA ILE A 2 -1.873 5.915 -0.491 1.00 0.00 C ATOM 12 C ILE A 2 -1.450 6.306 -1.907 1.00 0.00 C ATOM 13 O ILE A 2 -0.320 6.677 -2.154 1.00 0.00 O ATOM 14 CB ILE A 2 -1.647 4.415 -0.264 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.164 4.159 0.015 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.072 3.629 -1.505 1.00 0.00 C ATOM 17 CD1 ILE A 2 0.102 2.653 0.020 1.00 0.00 C ATOM 0 HA ILE A 2 -1.276 6.471 0.232 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.243 4.090 0.588 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.449 4.645 -0.744 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.116 4.592 0.975 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.908 2.565 -1.335 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.129 3.806 -1.704 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.482 3.955 -2.362 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.158 2.471 0.219 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -0.500 2.180 0.796 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.162 2.234 -0.951 1.00 0.00 H new ATOM 29 N VAL A 3 -2.360 6.222 -2.834 1.00 0.00 N ATOM 30 CA VAL A 3 -2.036 6.585 -4.239 1.00 0.00 C ATOM 31 C VAL A 3 -1.331 7.942 -4.267 1.00 0.00 C ATOM 32 O VAL A 3 -0.390 8.150 -5.010 1.00 0.00 O ATOM 33 CB VAL A 3 -3.334 6.672 -5.042 1.00 0.00 C ATOM 34 CG1 VAL A 3 -3.048 7.306 -6.399 1.00 0.00 C ATOM 35 CG2 VAL A 3 -3.907 5.268 -5.244 1.00 0.00 C ATOM 0 H VAL A 3 -3.320 5.916 -2.678 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.381 5.829 -4.673 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.057 7.282 -4.500 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.972 7.369 -6.973 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.642 8.307 -6.255 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.325 6.696 -6.941 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.832 5.332 -5.817 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.186 4.655 -5.786 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.111 4.815 -4.274 1.00 0.00 H new ATOM 45 N GLU A 4 -1.783 8.868 -3.469 1.00 0.00 N ATOM 46 CA GLU A 4 -1.149 10.215 -3.449 1.00 0.00 C ATOM 47 C GLU A 4 -0.005 10.233 -2.434 1.00 0.00 C ATOM 48 O GLU A 4 1.044 10.794 -2.678 1.00 0.00 O ATOM 49 CB GLU A 4 -2.197 11.259 -3.055 1.00 0.00 C ATOM 50 CG GLU A 4 -1.513 12.602 -2.796 1.00 0.00 C ATOM 51 CD GLU A 4 -2.167 13.680 -3.664 1.00 0.00 C ATOM 52 OE1 GLU A 4 -3.242 14.131 -3.304 1.00 0.00 O ATOM 53 OE2 GLU A 4 -1.581 14.036 -4.673 1.00 0.00 O ATOM 0 H GLU A 4 -2.567 8.749 -2.827 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.754 10.445 -4.438 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.937 11.364 -3.849 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.731 10.934 -2.162 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.596 12.868 -1.742 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.449 12.531 -3.024 1.00 0.00 H new ATOM 60 N GLN A 5 -0.200 9.630 -1.294 1.00 0.00 N ATOM 61 CA GLN A 5 0.877 9.619 -0.263 1.00 0.00 C ATOM 62 C GLN A 5 2.077 8.820 -0.778 1.00 0.00 C ATOM 63 O GLN A 5 3.201 9.280 -0.743 1.00 0.00 O ATOM 64 CB GLN A 5 0.346 8.977 1.020 1.00 0.00 C ATOM 65 CG GLN A 5 0.644 9.891 2.211 1.00 0.00 C ATOM 66 CD GLN A 5 0.993 9.039 3.433 1.00 0.00 C ATOM 67 OE1 GLN A 5 2.017 8.386 3.460 1.00 0.00 O ATOM 68 NE2 GLN A 5 0.177 9.018 4.453 1.00 0.00 N ATOM 0 H GLN A 5 -1.058 9.145 -1.031 1.00 0.00 H new ATOM 0 HA GLN A 5 1.190 10.642 -0.056 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.728 8.809 0.937 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.811 8.003 1.171 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.471 10.559 1.972 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.221 10.519 2.427 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.683 9.567 4.430 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.400 8.453 5.273 1.00 0.00 H new ATOM 77 N CYS A 6 1.850 7.627 -1.254 1.00 0.00 N ATOM 78 CA CYS A 6 2.983 6.803 -1.766 1.00 0.00 C ATOM 79 C CYS A 6 3.589 7.476 -2.999 1.00 0.00 C ATOM 80 O CYS A 6 4.763 7.332 -3.281 1.00 0.00 O ATOM 81 CB CYS A 6 2.472 5.414 -2.156 1.00 0.00 C ATOM 82 SG CYS A 6 3.057 4.176 -0.968 1.00 0.00 S ATOM 0 H CYS A 6 0.932 7.187 -1.311 1.00 0.00 H new ATOM 0 HA CYS A 6 3.740 6.711 -0.987 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.382 5.414 -2.185 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.818 5.159 -3.158 1.00 0.00 H new ATOM 87 N CYS A 7 2.797 8.202 -3.739 1.00 0.00 N ATOM 88 CA CYS A 7 3.326 8.876 -4.958 1.00 0.00 C ATOM 89 C CYS A 7 3.900 10.244 -4.587 1.00 0.00 C ATOM 90 O CYS A 7 4.984 10.606 -5.002 1.00 0.00 O ATOM 91 CB CYS A 7 2.191 9.055 -5.967 1.00 0.00 C ATOM 92 SG CYS A 7 2.878 9.495 -7.583 1.00 0.00 S ATOM 0 H CYS A 7 1.806 8.358 -3.552 1.00 0.00 H new ATOM 0 HA CYS A 7 4.115 8.265 -5.396 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.612 8.135 -6.045 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.508 9.833 -5.627 1.00 0.00 H new ATOM 97 N THR A 8 3.184 11.010 -3.812 1.00 0.00 N ATOM 98 CA THR A 8 3.695 12.353 -3.420 1.00 0.00 C ATOM 99 C THR A 8 4.667 12.208 -2.251 1.00 0.00 C ATOM 100 O THR A 8 5.367 13.136 -1.893 1.00 0.00 O ATOM 101 CB THR A 8 2.523 13.242 -3.001 1.00 0.00 C ATOM 102 OG1 THR A 8 1.560 13.276 -4.045 1.00 0.00 O ATOM 103 CG2 THR A 8 3.029 14.658 -2.721 1.00 0.00 C ATOM 0 H THR A 8 2.269 10.765 -3.434 1.00 0.00 H new ATOM 0 HA THR A 8 4.211 12.806 -4.267 1.00 0.00 H new ATOM 0 HB THR A 8 2.064 12.839 -2.098 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.984 14.061 -3.934 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.193 15.291 -2.423 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.767 14.629 -1.919 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.488 15.065 -3.622 1.00 0.00 H new ATOM 111 N SER A 9 4.720 11.052 -1.649 1.00 0.00 N ATOM 112 CA SER A 9 5.648 10.854 -0.503 1.00 0.00 C ATOM 113 C SER A 9 6.368 9.513 -0.649 1.00 0.00 C ATOM 114 O SER A 9 6.074 8.730 -1.532 1.00 0.00 O ATOM 115 CB SER A 9 4.859 10.870 0.807 1.00 0.00 C ATOM 116 OG SER A 9 3.692 11.664 0.643 1.00 0.00 O ATOM 0 H SER A 9 4.161 10.237 -1.902 1.00 0.00 H new ATOM 0 HA SER A 9 6.382 11.659 -0.493 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.585 9.854 1.092 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.476 11.271 1.611 1.00 0.00 H new ATOM 0 HG SER A 9 3.269 11.807 1.515 1.00 0.00 H new ATOM 122 N ILE A 10 7.310 9.245 0.210 1.00 0.00 N ATOM 123 CA ILE A 10 8.057 7.961 0.130 1.00 0.00 C ATOM 124 C ILE A 10 7.421 6.939 1.072 1.00 0.00 C ATOM 125 O ILE A 10 7.089 7.248 2.200 1.00 0.00 O ATOM 126 CB ILE A 10 9.502 8.203 0.563 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.159 9.218 -0.374 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.275 6.886 0.523 1.00 0.00 C ATOM 129 CD1 ILE A 10 10.385 8.582 -1.743 1.00 0.00 C ATOM 0 H ILE A 10 7.596 9.864 0.968 1.00 0.00 H new ATOM 0 HA ILE A 10 8.027 7.583 -0.892 1.00 0.00 H new ATOM 0 HB ILE A 10 9.513 8.596 1.579 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.526 10.100 -0.472 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.109 9.552 0.044 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.306 7.060 0.832 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.809 6.170 1.200 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.263 6.488 -0.491 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.853 9.307 -2.408 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.035 7.714 -1.638 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.428 8.270 -2.162 1.00 0.00 H new ATOM 141 N CYS A 11 7.260 5.718 0.635 1.00 0.00 N ATOM 142 CA CYS A 11 6.660 4.692 1.539 1.00 0.00 C ATOM 143 C CYS A 11 7.507 3.422 1.500 1.00 0.00 C ATOM 144 O CYS A 11 7.913 2.965 0.450 1.00 0.00 O ATOM 145 CB CYS A 11 5.223 4.364 1.116 1.00 0.00 C ATOM 146 SG CYS A 11 5.009 4.609 -0.666 1.00 0.00 S ATOM 0 H CYS A 11 7.514 5.389 -0.296 1.00 0.00 H new ATOM 0 HA CYS A 11 6.638 5.093 2.552 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.988 3.332 1.377 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.524 4.998 1.662 1.00 0.00 H new ATOM 151 N SER A 12 7.782 2.853 2.641 1.00 0.00 N ATOM 152 CA SER A 12 8.610 1.616 2.676 1.00 0.00 C ATOM 153 C SER A 12 7.702 0.387 2.736 1.00 0.00 C ATOM 154 O SER A 12 6.532 0.479 3.058 1.00 0.00 O ATOM 155 CB SER A 12 9.515 1.643 3.909 1.00 0.00 C ATOM 156 OG SER A 12 8.797 2.194 5.007 1.00 0.00 O ATOM 0 H SER A 12 7.469 3.192 3.551 1.00 0.00 H new ATOM 0 HA SER A 12 9.222 1.567 1.775 1.00 0.00 H new ATOM 0 HB2 SER A 12 9.852 0.635 4.149 1.00 0.00 H new ATOM 0 HB3 SER A 12 10.406 2.237 3.707 1.00 0.00 H new ATOM 0 HG SER A 12 9.374 2.211 5.799 1.00 0.00 H new ATOM 162 N LEU A 13 8.239 -0.761 2.413 1.00 0.00 N ATOM 163 CA LEU A 13 7.437 -2.013 2.432 1.00 0.00 C ATOM 164 C LEU A 13 6.433 -1.993 3.584 1.00 0.00 C ATOM 165 O LEU A 13 5.315 -2.450 3.451 1.00 0.00 O ATOM 166 CB LEU A 13 8.366 -3.215 2.589 1.00 0.00 C ATOM 167 CG LEU A 13 7.536 -4.497 2.663 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.895 -5.410 1.490 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.837 -5.218 3.978 1.00 0.00 C ATOM 0 H LEU A 13 9.213 -0.882 2.134 1.00 0.00 H new ATOM 0 HA LEU A 13 6.890 -2.089 1.492 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.058 -3.265 1.748 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.968 -3.107 3.491 1.00 0.00 H new ATOM 0 HG LEU A 13 6.476 -4.247 2.615 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.302 -6.323 1.545 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.685 -4.897 0.552 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.954 -5.662 1.536 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.247 -6.133 4.035 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.897 -5.467 4.022 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.581 -4.569 4.816 1.00 0.00 H new ATOM 181 N TYR A 14 6.814 -1.466 4.711 1.00 0.00 N ATOM 182 CA TYR A 14 5.868 -1.422 5.859 1.00 0.00 C ATOM 183 C TYR A 14 4.520 -0.881 5.376 1.00 0.00 C ATOM 184 O TYR A 14 3.510 -1.553 5.445 1.00 0.00 O ATOM 185 CB TYR A 14 6.427 -0.512 6.955 1.00 0.00 C ATOM 186 CG TYR A 14 6.097 -1.096 8.308 1.00 0.00 C ATOM 187 CD1 TYR A 14 6.608 -2.348 8.675 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.280 -0.384 9.198 1.00 0.00 C ATOM 189 CE1 TYR A 14 6.302 -2.889 9.931 1.00 0.00 C ATOM 190 CE2 TYR A 14 4.976 -0.926 10.454 1.00 0.00 C ATOM 191 CZ TYR A 14 5.486 -2.178 10.820 1.00 0.00 C ATOM 192 OH TYR A 14 5.186 -2.711 12.057 1.00 0.00 O ATOM 0 H TYR A 14 7.735 -1.065 4.888 1.00 0.00 H new ATOM 0 HA TYR A 14 5.737 -2.425 6.264 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.507 -0.411 6.844 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.002 0.488 6.865 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.238 -2.896 7.990 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.886 0.581 8.916 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.695 -3.854 10.213 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.348 -0.378 11.140 1.00 0.00 H new ATOM 0 HH TYR A 14 4.610 -2.090 12.550 1.00 0.00 H new ATOM 202 N GLN A 15 4.500 0.326 4.876 1.00 0.00 N ATOM 203 CA GLN A 15 3.220 0.906 4.382 1.00 0.00 C ATOM 204 C GLN A 15 2.597 -0.059 3.377 1.00 0.00 C ATOM 205 O GLN A 15 1.408 -0.310 3.392 1.00 0.00 O ATOM 206 CB GLN A 15 3.498 2.250 3.701 1.00 0.00 C ATOM 207 CG GLN A 15 3.641 3.340 4.764 1.00 0.00 C ATOM 208 CD GLN A 15 4.907 3.090 5.584 1.00 0.00 C ATOM 209 OE1 GLN A 15 5.850 2.497 5.100 1.00 0.00 O ATOM 210 NE2 GLN A 15 4.968 3.518 6.815 1.00 0.00 N ATOM 0 H GLN A 15 5.315 0.934 4.789 1.00 0.00 H new ATOM 0 HA GLN A 15 2.536 1.062 5.216 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.409 2.186 3.105 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.686 2.498 3.017 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.689 4.321 4.290 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.768 3.344 5.416 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.176 4.016 7.222 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.808 3.355 7.371 1.00 0.00 H new ATOM 219 N LEU A 16 3.398 -0.608 2.508 1.00 0.00 N ATOM 220 CA LEU A 16 2.861 -1.568 1.503 1.00 0.00 C ATOM 221 C LEU A 16 2.187 -2.738 2.219 1.00 0.00 C ATOM 222 O LEU A 16 1.047 -3.067 1.962 1.00 0.00 O ATOM 223 CB LEU A 16 4.004 -2.093 0.649 1.00 0.00 C ATOM 224 CG LEU A 16 4.481 -0.978 -0.274 1.00 0.00 C ATOM 225 CD1 LEU A 16 5.900 -0.574 0.096 1.00 0.00 C ATOM 226 CD2 LEU A 16 4.462 -1.472 -1.714 1.00 0.00 C ATOM 0 H LEU A 16 4.401 -0.434 2.450 1.00 0.00 H new ATOM 0 HA LEU A 16 2.132 -1.061 0.871 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.823 -2.434 1.283 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.674 -2.952 0.064 1.00 0.00 H new ATOM 0 HG LEU A 16 3.820 -0.118 -0.169 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.236 0.223 -0.567 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.921 -0.221 1.127 1.00 0.00 H new ATOM 0 HD13 LEU A 16 6.562 -1.434 -0.007 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.803 -0.676 -2.376 1.00 0.00 H new ATOM 0 HD22 LEU A 16 5.123 -2.333 -1.812 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.447 -1.761 -1.986 1.00 0.00 H new ATOM 238 N GLU A 17 2.894 -3.373 3.115 1.00 0.00 N ATOM 239 CA GLU A 17 2.310 -4.531 3.851 1.00 0.00 C ATOM 240 C GLU A 17 0.953 -4.151 4.455 1.00 0.00 C ATOM 241 O GLU A 17 0.166 -5.005 4.811 1.00 0.00 O ATOM 242 CB GLU A 17 3.259 -4.946 4.976 1.00 0.00 C ATOM 243 CG GLU A 17 4.075 -6.161 4.535 1.00 0.00 C ATOM 244 CD GLU A 17 4.544 -6.935 5.768 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.780 -7.016 6.716 1.00 0.00 O ATOM 246 OE2 GLU A 17 5.657 -7.433 5.743 1.00 0.00 O ATOM 0 H GLU A 17 3.854 -3.139 3.369 1.00 0.00 H new ATOM 0 HA GLU A 17 2.171 -5.357 3.153 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.924 -4.120 5.228 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.691 -5.183 5.876 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.471 -6.805 3.896 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.934 -5.841 3.945 1.00 0.00 H new ATOM 253 N ASN A 18 0.674 -2.884 4.585 1.00 0.00 N ATOM 254 CA ASN A 18 -0.628 -2.468 5.179 1.00 0.00 C ATOM 255 C ASN A 18 -1.689 -2.333 4.085 1.00 0.00 C ATOM 256 O ASN A 18 -2.751 -1.785 4.305 1.00 0.00 O ATOM 257 CB ASN A 18 -0.457 -1.126 5.891 1.00 0.00 C ATOM 258 CG ASN A 18 -0.435 -1.351 7.403 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.113 -2.428 7.864 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.769 -0.373 8.201 1.00 0.00 N ATOM 0 H ASN A 18 1.289 -2.120 4.306 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.950 -3.226 5.893 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.468 -0.647 5.570 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.273 -0.454 5.624 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.760 -0.513 9.211 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.039 0.531 7.814 1.00 0.00 H new ATOM 267 N TYR A 19 -1.420 -2.828 2.909 1.00 0.00 N ATOM 268 CA TYR A 19 -2.428 -2.721 1.816 1.00 0.00 C ATOM 269 C TYR A 19 -2.484 -4.039 1.045 1.00 0.00 C ATOM 270 O TYR A 19 -2.481 -4.059 -0.170 1.00 0.00 O ATOM 271 CB TYR A 19 -2.037 -1.585 0.867 1.00 0.00 C ATOM 272 CG TYR A 19 -1.987 -0.289 1.639 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.177 0.347 2.023 1.00 0.00 C ATOM 274 CD2 TYR A 19 -0.751 0.275 1.977 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.126 1.547 2.745 1.00 0.00 C ATOM 276 CE2 TYR A 19 -0.701 1.475 2.699 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.890 2.110 3.083 1.00 0.00 C ATOM 278 OH TYR A 19 -1.841 3.292 3.795 1.00 0.00 O ATOM 0 H TYR A 19 -0.551 -3.300 2.658 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.408 -2.510 2.244 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.067 -1.791 0.415 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.758 -1.510 0.053 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.131 -0.087 1.763 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.165 -0.215 1.681 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.041 2.038 3.041 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.253 1.910 2.959 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.906 3.544 3.947 1.00 0.00 H new ATOM 288 N CYS A 20 -2.535 -5.142 1.742 1.00 0.00 N ATOM 289 CA CYS A 20 -2.590 -6.458 1.045 1.00 0.00 C ATOM 290 C CYS A 20 -2.871 -7.571 2.059 1.00 0.00 C ATOM 291 O CYS A 20 -2.656 -7.412 3.244 1.00 0.00 O ATOM 292 CB CYS A 20 -1.249 -6.724 0.362 1.00 0.00 C ATOM 293 SG CYS A 20 -1.261 -8.383 -0.360 1.00 0.00 S ATOM 0 H CYS A 20 -2.541 -5.188 2.761 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.386 -6.439 0.301 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.069 -5.979 -0.413 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.437 -6.635 1.084 1.00 0.00 H new ATOM 298 N ASN A 21 -3.347 -8.698 1.601 1.00 0.00 N ATOM 299 CA ASN A 21 -3.636 -9.821 2.538 1.00 0.00 C ATOM 300 C ASN A 21 -2.322 -10.381 3.087 1.00 0.00 C ATOM 301 O ASN A 21 -1.531 -10.865 2.296 1.00 0.00 O ATOM 302 CB ASN A 21 -4.387 -10.927 1.795 1.00 0.00 C ATOM 303 CG ASN A 21 -5.380 -11.597 2.746 1.00 0.00 C ATOM 304 OD1 ASN A 21 -5.698 -11.058 3.788 1.00 0.00 O ATOM 305 ND2 ASN A 21 -5.886 -12.758 2.432 1.00 0.00 N ATOM 306 OXT ASN A 21 -2.131 -10.317 4.291 1.00 0.00 O ATOM 0 H ASN A 21 -3.548 -8.889 0.619 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.248 -9.455 3.362 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.914 -10.510 0.937 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.682 -11.664 1.409 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.548 -13.213 3.061 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.620 -13.211 1.558 1.00 0.00 H new ATOM 383 N HIS B 5 9.370 6.073 -4.461 1.00 0.00 N ATOM 384 CA HIS B 5 8.015 6.647 -4.701 1.00 0.00 C ATOM 385 C HIS B 5 7.164 5.618 -5.446 1.00 0.00 C ATOM 386 O HIS B 5 7.536 5.136 -6.496 1.00 0.00 O ATOM 387 CB HIS B 5 8.138 7.911 -5.557 1.00 0.00 C ATOM 388 CG HIS B 5 8.809 9.003 -4.768 1.00 0.00 C ATOM 389 ND1 HIS B 5 8.095 9.821 -3.920 1.00 0.00 N ATOM 390 CD2 HIS B 5 10.117 9.406 -4.721 1.00 0.00 C ATOM 391 CE1 HIS B 5 8.972 10.686 -3.390 1.00 0.00 C ATOM 392 NE2 HIS B 5 10.221 10.472 -3.851 1.00 0.00 N ATOM 0 HA HIS B 5 7.549 6.897 -3.748 1.00 0.00 H new ATOM 0 HB2 HIS B 5 8.713 7.696 -6.458 1.00 0.00 H new ATOM 0 HB3 HIS B 5 7.150 8.239 -5.880 1.00 0.00 H new ATOM 0 HD2 HIS B 5 10.932 8.963 -5.273 1.00 0.00 H new ATOM 0 HE1 HIS B 5 8.710 11.458 -2.682 1.00 0.00 H new ATOM 0 HE2 HIS B 5 11.066 10.990 -3.608 1.00 0.00 H new ATOM 400 N LEU B 6 6.024 5.277 -4.913 1.00 0.00 N ATOM 401 CA LEU B 6 5.154 4.279 -5.593 1.00 0.00 C ATOM 402 C LEU B 6 4.032 5.005 -6.336 1.00 0.00 C ATOM 403 O LEU B 6 3.094 5.495 -5.737 1.00 0.00 O ATOM 404 CB LEU B 6 4.563 3.338 -4.544 1.00 0.00 C ATOM 405 CG LEU B 6 5.643 2.974 -3.524 1.00 0.00 C ATOM 406 CD1 LEU B 6 5.142 1.836 -2.635 1.00 0.00 C ATOM 407 CD2 LEU B 6 6.908 2.525 -4.262 1.00 0.00 C ATOM 0 H LEU B 6 5.658 5.647 -4.036 1.00 0.00 H new ATOM 0 HA LEU B 6 5.738 3.702 -6.310 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.721 3.816 -4.044 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.180 2.437 -5.022 1.00 0.00 H new ATOM 0 HG LEU B 6 5.869 3.844 -2.907 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.912 1.576 -1.908 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.240 2.153 -2.111 1.00 0.00 H new ATOM 0 HD13 LEU B 6 4.916 0.965 -3.251 1.00 0.00 H new ATOM 0 HD21 LEU B 6 7.679 2.265 -3.537 1.00 0.00 H new ATOM 0 HD22 LEU B 6 6.681 1.655 -4.878 1.00 0.00 H new ATOM 0 HD23 LEU B 6 7.266 3.335 -4.897 1.00 0.00 H new ATOM 419 N CYS B 7 4.124 5.092 -7.637 1.00 0.00 N ATOM 420 CA CYS B 7 3.066 5.801 -8.409 1.00 0.00 C ATOM 421 C CYS B 7 2.456 4.872 -9.465 1.00 0.00 C ATOM 422 O CYS B 7 3.153 4.259 -10.250 1.00 0.00 O ATOM 423 CB CYS B 7 3.678 7.014 -9.111 1.00 0.00 C ATOM 424 SG CYS B 7 4.356 8.151 -7.878 1.00 0.00 S ATOM 0 H CYS B 7 4.884 4.704 -8.195 1.00 0.00 H new ATOM 0 HA CYS B 7 2.284 6.118 -7.719 1.00 0.00 H new ATOM 0 HB2 CYS B 7 4.464 6.693 -9.795 1.00 0.00 H new ATOM 0 HB3 CYS B 7 2.921 7.520 -9.710 1.00 0.00 H new ATOM 429 N GLY B 8 1.152 4.788 -9.500 1.00 0.00 N ATOM 430 CA GLY B 8 0.463 3.929 -10.511 1.00 0.00 C ATOM 431 C GLY B 8 1.242 2.632 -10.757 1.00 0.00 C ATOM 432 O GLY B 8 1.459 1.846 -9.859 1.00 0.00 O ATOM 0 H GLY B 8 0.527 5.283 -8.864 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -0.543 3.692 -10.166 1.00 0.00 H new ATOM 0 HA3 GLY B 8 0.358 4.477 -11.447 1.00 0.00 H new ATOM 436 N SER B 9 1.642 2.401 -11.982 1.00 0.00 N ATOM 437 CA SER B 9 2.389 1.150 -12.320 1.00 0.00 C ATOM 438 C SER B 9 3.350 0.776 -11.191 1.00 0.00 C ATOM 439 O SER B 9 3.203 -0.248 -10.554 1.00 0.00 O ATOM 440 CB SER B 9 3.184 1.366 -13.609 1.00 0.00 C ATOM 441 OG SER B 9 3.138 2.742 -13.966 1.00 0.00 O ATOM 0 H SER B 9 1.482 3.030 -12.769 1.00 0.00 H new ATOM 0 HA SER B 9 1.672 0.340 -12.455 1.00 0.00 H new ATOM 0 HB2 SER B 9 4.218 1.049 -13.469 1.00 0.00 H new ATOM 0 HB3 SER B 9 2.769 0.756 -14.412 1.00 0.00 H new ATOM 0 HG SER B 9 3.648 2.883 -14.791 1.00 0.00 H new ATOM 447 N ASP B 10 4.332 1.593 -10.932 1.00 0.00 N ATOM 448 CA ASP B 10 5.292 1.270 -9.842 1.00 0.00 C ATOM 449 C ASP B 10 4.500 0.865 -8.611 1.00 0.00 C ATOM 450 O ASP B 10 4.799 -0.110 -7.950 1.00 0.00 O ATOM 451 CB ASP B 10 6.123 2.507 -9.513 1.00 0.00 C ATOM 452 CG ASP B 10 6.884 2.959 -10.761 1.00 0.00 C ATOM 453 OD1 ASP B 10 7.136 2.122 -11.612 1.00 0.00 O ATOM 454 OD2 ASP B 10 7.199 4.134 -10.844 1.00 0.00 O ATOM 0 H ASP B 10 4.511 2.467 -11.426 1.00 0.00 H new ATOM 0 HA ASP B 10 5.953 0.461 -10.154 1.00 0.00 H new ATOM 0 HB2 ASP B 10 5.476 3.309 -9.159 1.00 0.00 H new ATOM 0 HB3 ASP B 10 6.823 2.284 -8.708 1.00 0.00 H new ATOM 459 N LEU B 11 3.482 1.611 -8.308 1.00 0.00 N ATOM 460 CA LEU B 11 2.648 1.287 -7.127 1.00 0.00 C ATOM 461 C LEU B 11 2.315 -0.200 -7.170 1.00 0.00 C ATOM 462 O LEU B 11 2.668 -0.953 -6.285 1.00 0.00 O ATOM 463 CB LEU B 11 1.363 2.115 -7.196 1.00 0.00 C ATOM 464 CG LEU B 11 0.623 2.161 -5.846 1.00 0.00 C ATOM 465 CD1 LEU B 11 1.588 2.017 -4.664 1.00 0.00 C ATOM 466 CD2 LEU B 11 -0.088 3.508 -5.739 1.00 0.00 C ATOM 0 H LEU B 11 3.190 2.437 -8.831 1.00 0.00 H new ATOM 0 HA LEU B 11 3.175 1.516 -6.201 1.00 0.00 H new ATOM 0 HB2 LEU B 11 1.604 3.130 -7.510 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.703 1.695 -7.955 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.082 1.331 -5.807 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.027 2.054 -3.730 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.111 1.063 -4.735 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.313 2.831 -4.685 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.620 3.564 -4.789 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.646 4.312 -5.792 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.798 3.611 -6.559 1.00 0.00 H new ATOM 478 N ALA B 12 1.656 -0.631 -8.209 1.00 0.00 N ATOM 479 CA ALA B 12 1.326 -2.073 -8.321 1.00 0.00 C ATOM 480 C ALA B 12 2.629 -2.861 -8.383 1.00 0.00 C ATOM 481 O ALA B 12 2.855 -3.755 -7.600 1.00 0.00 O ATOM 482 CB ALA B 12 0.517 -2.325 -9.594 1.00 0.00 C ATOM 0 H ALA B 12 1.334 -0.047 -8.981 1.00 0.00 H new ATOM 0 HA ALA B 12 0.734 -2.386 -7.461 1.00 0.00 H new ATOM 0 HB1 ALA B 12 0.278 -3.386 -9.669 1.00 0.00 H new ATOM 0 HB2 ALA B 12 -0.406 -1.747 -9.559 1.00 0.00 H new ATOM 0 HB3 ALA B 12 1.102 -2.022 -10.463 1.00 0.00 H new ATOM 488 N GLU B 13 3.498 -2.526 -9.302 1.00 0.00 N ATOM 489 CA GLU B 13 4.790 -3.258 -9.399 1.00 0.00 C ATOM 490 C GLU B 13 5.376 -3.422 -7.999 1.00 0.00 C ATOM 491 O GLU B 13 5.995 -4.420 -7.689 1.00 0.00 O ATOM 492 CB GLU B 13 5.765 -2.468 -10.275 1.00 0.00 C ATOM 493 CG GLU B 13 5.582 -2.877 -11.737 1.00 0.00 C ATOM 494 CD GLU B 13 6.840 -2.522 -12.529 1.00 0.00 C ATOM 495 OE1 GLU B 13 7.922 -2.691 -11.990 1.00 0.00 O ATOM 496 OE2 GLU B 13 6.703 -2.089 -13.662 1.00 0.00 O ATOM 0 H GLU B 13 3.367 -1.780 -9.985 1.00 0.00 H new ATOM 0 HA GLU B 13 4.624 -4.238 -9.845 1.00 0.00 H new ATOM 0 HB2 GLU B 13 5.589 -1.398 -10.161 1.00 0.00 H new ATOM 0 HB3 GLU B 13 6.791 -2.658 -9.959 1.00 0.00 H new ATOM 0 HG2 GLU B 13 5.387 -3.947 -11.804 1.00 0.00 H new ATOM 0 HG3 GLU B 13 4.717 -2.368 -12.162 1.00 0.00 H new ATOM 503 N ALA B 14 5.179 -2.456 -7.145 1.00 0.00 N ATOM 504 CA ALA B 14 5.719 -2.573 -5.763 1.00 0.00 C ATOM 505 C ALA B 14 4.888 -3.596 -4.993 1.00 0.00 C ATOM 506 O ALA B 14 5.409 -4.557 -4.464 1.00 0.00 O ATOM 507 CB ALA B 14 5.646 -1.215 -5.063 1.00 0.00 C ATOM 0 H ALA B 14 4.670 -1.595 -7.344 1.00 0.00 H new ATOM 0 HA ALA B 14 6.759 -2.896 -5.800 1.00 0.00 H new ATOM 0 HB1 ALA B 14 6.042 -1.305 -4.052 1.00 0.00 H new ATOM 0 HB2 ALA B 14 6.235 -0.486 -5.620 1.00 0.00 H new ATOM 0 HB3 ALA B 14 4.608 -0.884 -5.018 1.00 0.00 H new ATOM 513 N LEU B 15 3.594 -3.414 -4.940 1.00 0.00 N ATOM 514 CA LEU B 15 2.747 -4.399 -4.214 1.00 0.00 C ATOM 515 C LEU B 15 2.845 -5.744 -4.939 1.00 0.00 C ATOM 516 O LEU B 15 2.699 -6.799 -4.353 1.00 0.00 O ATOM 517 CB LEU B 15 1.286 -3.937 -4.223 1.00 0.00 C ATOM 518 CG LEU B 15 1.112 -2.707 -3.332 1.00 0.00 C ATOM 519 CD1 LEU B 15 -0.290 -2.131 -3.534 1.00 0.00 C ATOM 520 CD2 LEU B 15 1.278 -3.109 -1.866 1.00 0.00 C ATOM 0 H LEU B 15 3.093 -2.633 -5.364 1.00 0.00 H new ATOM 0 HA LEU B 15 3.088 -4.490 -3.183 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.978 -3.703 -5.242 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.641 -4.742 -3.872 1.00 0.00 H new ATOM 0 HG LEU B 15 1.862 -1.961 -3.595 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -0.418 -1.254 -2.900 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.419 -1.846 -4.578 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.034 -2.882 -3.268 1.00 0.00 H new ATOM 0 HD21 LEU B 15 1.154 -2.231 -1.232 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.526 -3.854 -1.606 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.273 -3.529 -1.714 1.00 0.00 H new ATOM 532 N TYR B 16 3.084 -5.696 -6.221 1.00 0.00 N ATOM 533 CA TYR B 16 3.190 -6.943 -7.032 1.00 0.00 C ATOM 534 C TYR B 16 4.436 -7.723 -6.627 1.00 0.00 C ATOM 535 O TYR B 16 4.493 -8.930 -6.747 1.00 0.00 O ATOM 536 CB TYR B 16 3.316 -6.562 -8.510 1.00 0.00 C ATOM 537 CG TYR B 16 2.340 -7.363 -9.328 1.00 0.00 C ATOM 538 CD1 TYR B 16 2.242 -8.747 -9.148 1.00 0.00 C ATOM 539 CD2 TYR B 16 1.532 -6.718 -10.271 1.00 0.00 C ATOM 540 CE1 TYR B 16 1.330 -9.489 -9.911 1.00 0.00 C ATOM 541 CE2 TYR B 16 0.621 -7.457 -11.036 1.00 0.00 C ATOM 542 CZ TYR B 16 0.519 -8.843 -10.856 1.00 0.00 C ATOM 543 OH TYR B 16 -0.378 -9.572 -11.610 1.00 0.00 O ATOM 0 H TYR B 16 3.212 -4.833 -6.749 1.00 0.00 H new ATOM 0 HA TYR B 16 2.304 -7.556 -6.866 1.00 0.00 H new ATOM 0 HB2 TYR B 16 3.124 -5.497 -8.638 1.00 0.00 H new ATOM 0 HB3 TYR B 16 4.333 -6.746 -8.857 1.00 0.00 H new ATOM 0 HD1 TYR B 16 2.869 -9.243 -8.422 1.00 0.00 H new ATOM 0 HD2 TYR B 16 1.611 -5.650 -10.409 1.00 0.00 H new ATOM 0 HE1 TYR B 16 1.252 -10.557 -9.772 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -0.002 -6.959 -11.764 1.00 0.00 H new ATOM 0 HH TYR B 16 -0.861 -8.971 -12.215 1.00 0.00 H new ATOM 553 N LEU B 17 5.447 -7.040 -6.180 1.00 0.00 N ATOM 554 CA LEU B 17 6.696 -7.725 -5.805 1.00 0.00 C ATOM 555 C LEU B 17 6.721 -7.988 -4.294 1.00 0.00 C ATOM 556 O LEU B 17 7.637 -8.592 -3.773 1.00 0.00 O ATOM 557 CB LEU B 17 7.849 -6.822 -6.217 1.00 0.00 C ATOM 558 CG LEU B 17 9.181 -7.471 -5.880 1.00 0.00 C ATOM 559 CD1 LEU B 17 9.121 -8.993 -6.085 1.00 0.00 C ATOM 560 CD2 LEU B 17 10.239 -6.895 -6.810 1.00 0.00 C ATOM 0 H LEU B 17 5.456 -6.027 -6.059 1.00 0.00 H new ATOM 0 HA LEU B 17 6.776 -8.690 -6.305 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.796 -6.621 -7.287 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.767 -5.862 -5.708 1.00 0.00 H new ATOM 0 HG LEU B 17 9.419 -7.271 -4.835 1.00 0.00 H new ATOM 0 HD11 LEU B 17 10.087 -9.432 -5.837 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.353 -9.417 -5.438 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.880 -9.211 -7.126 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.205 -7.347 -6.586 1.00 0.00 H new ATOM 0 HD22 LEU B 17 9.969 -7.109 -7.844 1.00 0.00 H new ATOM 0 HD23 LEU B 17 10.301 -5.816 -6.667 1.00 0.00 H new ATOM 572 N VAL B 18 5.719 -7.549 -3.582 1.00 0.00 N ATOM 573 CA VAL B 18 5.692 -7.792 -2.112 1.00 0.00 C ATOM 574 C VAL B 18 4.667 -8.879 -1.803 1.00 0.00 C ATOM 575 O VAL B 18 4.898 -9.759 -0.998 1.00 0.00 O ATOM 576 CB VAL B 18 5.310 -6.500 -1.380 1.00 0.00 C ATOM 577 CG1 VAL B 18 5.987 -5.318 -2.058 1.00 0.00 C ATOM 578 CG2 VAL B 18 3.792 -6.293 -1.420 1.00 0.00 C ATOM 0 H VAL B 18 4.920 -7.034 -3.953 1.00 0.00 H new ATOM 0 HA VAL B 18 6.679 -8.112 -1.777 1.00 0.00 H new ATOM 0 HB VAL B 18 5.634 -6.576 -0.342 1.00 0.00 H new ATOM 0 HG11 VAL B 18 5.717 -4.398 -1.540 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.068 -5.450 -2.024 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.661 -5.258 -3.096 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.536 -5.372 -0.896 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.461 -6.225 -2.456 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.297 -7.135 -0.936 1.00 0.00 H new ATOM 588 N CYS B 19 3.528 -8.811 -2.429 1.00 0.00 N ATOM 589 CA CYS B 19 2.475 -9.823 -2.167 1.00 0.00 C ATOM 590 C CYS B 19 2.428 -10.837 -3.312 1.00 0.00 C ATOM 591 O CYS B 19 2.431 -12.032 -3.095 1.00 0.00 O ATOM 592 CB CYS B 19 1.122 -9.123 -2.053 1.00 0.00 C ATOM 593 SG CYS B 19 0.672 -8.960 -0.310 1.00 0.00 S ATOM 0 H CYS B 19 3.282 -8.095 -3.113 1.00 0.00 H new ATOM 0 HA CYS B 19 2.701 -10.345 -1.237 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.169 -8.140 -2.521 1.00 0.00 H new ATOM 0 HB3 CYS B 19 0.360 -9.693 -2.585 1.00 0.00 H new ATOM 598 N GLY B 20 2.373 -10.370 -4.529 1.00 0.00 N ATOM 599 CA GLY B 20 2.311 -11.312 -5.681 1.00 0.00 C ATOM 600 C GLY B 20 0.955 -12.019 -5.669 1.00 0.00 C ATOM 601 O GLY B 20 -0.083 -11.388 -5.695 1.00 0.00 O ATOM 0 H GLY B 20 2.368 -9.380 -4.775 1.00 0.00 H new ATOM 0 HA2 GLY B 20 2.446 -10.771 -6.618 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.118 -12.042 -5.615 1.00 0.00 H new ATOM 605 N GLU B 21 0.951 -13.322 -5.622 1.00 0.00 N ATOM 606 CA GLU B 21 -0.345 -14.058 -5.600 1.00 0.00 C ATOM 607 C GLU B 21 -1.061 -13.785 -4.273 1.00 0.00 C ATOM 608 O GLU B 21 -2.226 -14.087 -4.111 1.00 0.00 O ATOM 609 CB GLU B 21 -0.098 -15.566 -5.747 1.00 0.00 C ATOM 610 CG GLU B 21 1.190 -15.967 -5.018 1.00 0.00 C ATOM 611 CD GLU B 21 1.253 -15.277 -3.654 1.00 0.00 C ATOM 612 OE1 GLU B 21 0.502 -15.671 -2.778 1.00 0.00 O ATOM 613 OE2 GLU B 21 2.051 -14.365 -3.511 1.00 0.00 O ATOM 0 H GLU B 21 1.786 -13.908 -5.598 1.00 0.00 H new ATOM 0 HA GLU B 21 -0.964 -13.717 -6.430 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -0.943 -16.121 -5.339 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -0.024 -15.828 -6.802 1.00 0.00 H new ATOM 0 HG2 GLU B 21 1.224 -17.049 -4.890 1.00 0.00 H new ATOM 0 HG3 GLU B 21 2.058 -15.690 -5.616 1.00 0.00 H new ATOM 620 N ARG B 22 -0.369 -13.215 -3.321 1.00 0.00 N ATOM 621 CA ARG B 22 -1.007 -12.924 -2.007 1.00 0.00 C ATOM 622 C ARG B 22 -2.273 -12.104 -2.235 1.00 0.00 C ATOM 623 O ARG B 22 -3.177 -12.093 -1.422 1.00 0.00 O ATOM 624 CB ARG B 22 -0.034 -12.131 -1.131 1.00 0.00 C ATOM 625 CG ARG B 22 1.038 -13.069 -0.572 1.00 0.00 C ATOM 626 CD ARG B 22 0.390 -14.085 0.369 1.00 0.00 C ATOM 627 NE ARG B 22 0.909 -15.447 0.063 1.00 0.00 N ATOM 628 CZ ARG B 22 1.128 -16.291 1.031 1.00 0.00 C ATOM 629 NH1 ARG B 22 1.740 -15.897 2.114 1.00 0.00 N ATOM 630 NH2 ARG B 22 0.738 -17.531 0.917 1.00 0.00 N ATOM 0 H ARG B 22 0.610 -12.939 -3.399 1.00 0.00 H new ATOM 0 HA ARG B 22 -1.261 -13.859 -1.508 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.432 -11.337 -1.715 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.573 -11.651 -0.314 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.545 -13.585 -1.387 1.00 0.00 H new ATOM 0 HG3 ARG B 22 1.795 -12.495 -0.038 1.00 0.00 H new ATOM 0 HD2 ARG B 22 0.606 -13.826 1.405 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -0.694 -14.063 0.255 1.00 0.00 H new ATOM 0 HE ARG B 22 1.093 -15.719 -0.903 1.00 0.00 H new ATOM 0 HH11 ARG B 22 2.047 -14.928 2.203 1.00 0.00 H new ATOM 0 HH12 ARG B 22 1.911 -16.558 2.872 1.00 0.00 H new ATOM 0 HH21 ARG B 22 0.261 -17.840 0.070 1.00 0.00 H new ATOM 0 HH22 ARG B 22 0.910 -18.191 1.675 1.00 0.00 H new ATOM 644 N GLY B 23 -2.343 -11.418 -3.338 1.00 0.00 N ATOM 645 CA GLY B 23 -3.546 -10.594 -3.631 1.00 0.00 C ATOM 646 C GLY B 23 -3.493 -9.297 -2.822 1.00 0.00 C ATOM 647 O GLY B 23 -3.819 -9.270 -1.651 1.00 0.00 O ATOM 0 H GLY B 23 -1.616 -11.392 -4.053 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.593 -10.368 -4.696 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -4.449 -11.151 -3.384 1.00 0.00 H new ATOM 651 N PHE B 24 -3.088 -8.218 -3.438 1.00 0.00 N ATOM 652 CA PHE B 24 -3.022 -6.923 -2.704 1.00 0.00 C ATOM 653 C PHE B 24 -4.106 -5.990 -3.242 1.00 0.00 C ATOM 654 O PHE B 24 -4.279 -5.849 -4.437 1.00 0.00 O ATOM 655 CB PHE B 24 -1.643 -6.286 -2.895 1.00 0.00 C ATOM 656 CG PHE B 24 -1.343 -6.148 -4.369 1.00 0.00 C ATOM 657 CD1 PHE B 24 -1.868 -5.070 -5.094 1.00 0.00 C ATOM 658 CD2 PHE B 24 -0.536 -7.097 -5.011 1.00 0.00 C ATOM 659 CE1 PHE B 24 -1.584 -4.940 -6.461 1.00 0.00 C ATOM 660 CE2 PHE B 24 -0.252 -6.967 -6.377 1.00 0.00 C ATOM 661 CZ PHE B 24 -0.777 -5.888 -7.103 1.00 0.00 C ATOM 0 H PHE B 24 -2.801 -8.179 -4.416 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.183 -7.096 -1.640 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.615 -5.307 -2.416 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.880 -6.898 -2.415 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -2.491 -4.339 -4.600 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.133 -7.929 -4.453 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -1.988 -4.108 -7.019 1.00 0.00 H new ATOM 0 HE2 PHE B 24 0.371 -7.698 -6.871 1.00 0.00 H new ATOM 0 HZ PHE B 24 -0.559 -5.788 -8.156 1.00 0.00 H new ATOM 671 N PHE B 25 -4.849 -5.364 -2.372 1.00 0.00 N ATOM 672 CA PHE B 25 -5.931 -4.459 -2.842 1.00 0.00 C ATOM 673 C PHE B 25 -5.410 -3.025 -2.956 1.00 0.00 C ATOM 674 O PHE B 25 -5.037 -2.405 -1.980 1.00 0.00 O ATOM 675 CB PHE B 25 -7.108 -4.504 -1.862 1.00 0.00 C ATOM 676 CG PHE B 25 -6.657 -4.054 -0.493 1.00 0.00 C ATOM 677 CD1 PHE B 25 -6.080 -4.971 0.396 1.00 0.00 C ATOM 678 CD2 PHE B 25 -6.824 -2.715 -0.107 1.00 0.00 C ATOM 679 CE1 PHE B 25 -5.669 -4.552 1.668 1.00 0.00 C ATOM 680 CE2 PHE B 25 -6.414 -2.298 1.166 1.00 0.00 C ATOM 681 CZ PHE B 25 -5.836 -3.215 2.054 1.00 0.00 C ATOM 0 H PHE B 25 -4.753 -5.440 -1.359 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.266 -4.793 -3.824 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.913 -3.862 -2.218 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.508 -5.516 -1.808 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -5.952 -6.002 0.100 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.268 -2.007 -0.791 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -5.223 -5.260 2.351 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -6.544 -1.268 1.464 1.00 0.00 H new ATOM 0 HZ PHE B 25 -5.520 -2.892 3.035 1.00 0.00 H new