USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 302 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.00072) USER MOD Single : A 8 THR OG1 : rot -170:sc= -2.33! USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -91:sc= -0.149 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0886 X(o=-0.089,f=-0.28) USER MOD Single : A 18 ASN : amide:sc= -1.48 K(o=-1.5,f=-3.9!) USER MOD Single : A 19 TYR OH : rot 30:sc= -1.48 USER MOD Single : A 21 ASN : amide:sc= -0.432 X(o=-0.43,f=-0.043) USER MOD Single : B 5 HIS :FLIP no HD1:sc= -1.48! F(o=-3.3,f=-1.5!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS :FLIP no HE2:sc= 0.314 F(o=-2.4!,f=0.31) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 15:sc= -5.41! USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.313 3.687 1.984 1.00 0.00 N ATOM 11 CA ILE A 2 -5.161 4.591 2.257 1.00 0.00 C ATOM 12 C ILE A 2 -4.758 5.316 0.971 1.00 0.00 C ATOM 13 O ILE A 2 -3.765 6.014 0.926 1.00 0.00 O ATOM 14 CB ILE A 2 -3.982 3.767 2.777 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.943 4.704 3.399 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.346 2.990 1.622 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.039 4.630 4.924 1.00 0.00 C ATOM 0 HA ILE A 2 -5.447 5.328 3.007 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.336 3.063 3.530 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.942 4.422 3.073 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.112 5.727 3.062 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.506 2.404 1.996 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.086 2.322 1.181 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.992 3.689 0.865 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.300 5.297 5.368 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.037 4.933 5.241 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.849 3.608 5.251 1.00 0.00 H new ATOM 29 N VAL A 3 -5.518 5.153 -0.077 1.00 0.00 N ATOM 30 CA VAL A 3 -5.183 5.826 -1.359 1.00 0.00 C ATOM 31 C VAL A 3 -4.736 7.267 -1.090 1.00 0.00 C ATOM 32 O VAL A 3 -3.960 7.835 -1.833 1.00 0.00 O ATOM 33 CB VAL A 3 -6.420 5.839 -2.254 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.155 6.724 -3.468 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.727 4.417 -2.723 1.00 0.00 C ATOM 0 H VAL A 3 -6.361 4.579 -0.098 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.374 5.286 -1.851 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.270 6.228 -1.693 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.036 6.735 -4.109 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.934 7.739 -3.137 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.305 6.331 -4.026 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.610 4.427 -3.362 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.878 4.028 -3.284 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.912 3.781 -1.858 1.00 0.00 H new ATOM 45 N GLU A 4 -5.224 7.865 -0.038 1.00 0.00 N ATOM 46 CA GLU A 4 -4.829 9.269 0.268 1.00 0.00 C ATOM 47 C GLU A 4 -3.341 9.323 0.622 1.00 0.00 C ATOM 48 O GLU A 4 -2.701 10.347 0.494 1.00 0.00 O ATOM 49 CB GLU A 4 -5.652 9.784 1.452 1.00 0.00 C ATOM 50 CG GLU A 4 -6.270 11.135 1.092 1.00 0.00 C ATOM 51 CD GLU A 4 -7.721 11.177 1.577 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.075 10.343 2.393 1.00 0.00 O ATOM 53 OE2 GLU A 4 -8.451 12.044 1.123 1.00 0.00 O ATOM 0 H GLU A 4 -5.878 7.443 0.622 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.015 9.893 -0.606 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.435 9.069 1.703 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.018 9.885 2.333 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.699 11.942 1.550 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.231 11.289 0.014 1.00 0.00 H new ATOM 60 N GLN A 5 -2.786 8.230 1.069 1.00 0.00 N ATOM 61 CA GLN A 5 -1.340 8.225 1.432 1.00 0.00 C ATOM 62 C GLN A 5 -0.533 7.559 0.318 1.00 0.00 C ATOM 63 O GLN A 5 0.598 7.920 0.057 1.00 0.00 O ATOM 64 CB GLN A 5 -1.145 7.449 2.735 1.00 0.00 C ATOM 65 CG GLN A 5 0.061 8.012 3.490 1.00 0.00 C ATOM 66 CD GLN A 5 -0.347 8.350 4.924 1.00 0.00 C ATOM 67 OE1 GLN A 5 -0.575 7.467 5.728 1.00 0.00 O ATOM 68 NE2 GLN A 5 -0.450 9.600 5.282 1.00 0.00 N ATOM 0 H GLN A 5 -3.270 7.342 1.199 1.00 0.00 H new ATOM 0 HA GLN A 5 -0.997 9.251 1.563 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.040 7.523 3.352 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.992 6.391 2.521 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.873 7.285 3.494 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.434 8.904 2.987 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.259 10.341 4.608 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.722 9.836 6.236 1.00 0.00 H new ATOM 77 N CYS A 6 -1.099 6.584 -0.338 1.00 0.00 N ATOM 78 CA CYS A 6 -0.358 5.892 -1.429 1.00 0.00 C ATOM 79 C CYS A 6 -0.542 6.652 -2.745 1.00 0.00 C ATOM 80 O CYS A 6 -0.022 6.267 -3.772 1.00 0.00 O ATOM 81 CB CYS A 6 -0.887 4.464 -1.572 1.00 0.00 C ATOM 82 SG CYS A 6 -0.709 3.579 0.003 1.00 0.00 S ATOM 0 H CYS A 6 -2.042 6.237 -0.166 1.00 0.00 H new ATOM 0 HA CYS A 6 0.704 5.862 -1.186 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.935 4.483 -1.872 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.340 3.941 -2.357 1.00 0.00 H new ATOM 87 N CYS A 7 -1.275 7.731 -2.721 1.00 0.00 N ATOM 88 CA CYS A 7 -1.484 8.517 -3.969 1.00 0.00 C ATOM 89 C CYS A 7 -1.216 9.997 -3.691 1.00 0.00 C ATOM 90 O CYS A 7 -0.626 10.693 -4.492 1.00 0.00 O ATOM 91 CB CYS A 7 -2.921 8.345 -4.447 1.00 0.00 C ATOM 92 SG CYS A 7 -2.977 8.567 -6.240 1.00 0.00 S ATOM 0 H CYS A 7 -1.738 8.102 -1.891 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.800 8.160 -4.739 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.291 7.355 -4.179 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.570 9.071 -3.958 1.00 0.00 H new ATOM 97 N THR A 8 -1.644 10.485 -2.559 1.00 0.00 N ATOM 98 CA THR A 8 -1.411 11.919 -2.231 1.00 0.00 C ATOM 99 C THR A 8 -0.039 12.066 -1.567 1.00 0.00 C ATOM 100 O THR A 8 0.555 13.127 -1.576 1.00 0.00 O ATOM 101 CB THR A 8 -2.497 12.408 -1.271 1.00 0.00 C ATOM 102 OG1 THR A 8 -3.614 11.532 -1.338 1.00 0.00 O ATOM 103 CG2 THR A 8 -2.931 13.822 -1.665 1.00 0.00 C ATOM 0 H THR A 8 -2.145 9.953 -1.848 1.00 0.00 H new ATOM 0 HA THR A 8 -1.443 12.513 -3.144 1.00 0.00 H new ATOM 0 HB THR A 8 -2.105 12.421 -0.254 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.367 11.924 -0.849 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.705 14.169 -0.980 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.074 14.493 -1.614 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.324 13.812 -2.682 1.00 0.00 H new ATOM 111 N SER A 9 0.467 11.008 -0.997 1.00 0.00 N ATOM 112 CA SER A 9 1.800 11.080 -0.336 1.00 0.00 C ATOM 113 C SER A 9 2.613 9.836 -0.701 1.00 0.00 C ATOM 114 O SER A 9 2.415 9.239 -1.739 1.00 0.00 O ATOM 115 CB SER A 9 1.619 11.148 1.180 1.00 0.00 C ATOM 116 OG SER A 9 0.638 12.128 1.492 1.00 0.00 O ATOM 0 H SER A 9 0.014 10.095 -0.960 1.00 0.00 H new ATOM 0 HA SER A 9 2.327 11.972 -0.674 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.313 10.175 1.565 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.565 11.398 1.660 1.00 0.00 H new ATOM 0 HG SER A 9 0.518 12.173 2.464 1.00 0.00 H new ATOM 122 N ILE A 10 3.528 9.442 0.141 1.00 0.00 N ATOM 123 CA ILE A 10 4.350 8.243 -0.170 1.00 0.00 C ATOM 124 C ILE A 10 4.096 7.157 0.879 1.00 0.00 C ATOM 125 O ILE A 10 4.448 7.299 2.032 1.00 0.00 O ATOM 126 CB ILE A 10 5.828 8.632 -0.158 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.147 9.456 -1.409 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.690 7.372 -0.150 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.890 10.936 -1.126 1.00 0.00 C ATOM 0 H ILE A 10 3.740 9.898 1.028 1.00 0.00 H new ATOM 0 HA ILE A 10 4.079 7.859 -1.154 1.00 0.00 H new ATOM 0 HB ILE A 10 6.039 9.222 0.734 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.187 9.306 -1.700 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.531 9.122 -2.244 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.743 7.652 -0.141 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.464 6.782 0.738 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.479 6.781 -1.041 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.117 11.522 -2.017 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.844 11.078 -0.855 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.525 11.265 -0.304 1.00 0.00 H new ATOM 141 N CYS A 11 3.490 6.070 0.484 1.00 0.00 N ATOM 142 CA CYS A 11 3.219 4.972 1.454 1.00 0.00 C ATOM 143 C CYS A 11 4.510 4.190 1.704 1.00 0.00 C ATOM 144 O CYS A 11 5.219 3.836 0.782 1.00 0.00 O ATOM 145 CB CYS A 11 2.159 4.028 0.878 1.00 0.00 C ATOM 146 SG CYS A 11 0.512 4.738 1.129 1.00 0.00 S ATOM 0 H CYS A 11 3.171 5.895 -0.469 1.00 0.00 H new ATOM 0 HA CYS A 11 2.857 5.396 2.391 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.339 3.868 -0.185 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.224 3.054 1.362 1.00 0.00 H new ATOM 151 N SER A 12 4.821 3.913 2.940 1.00 0.00 N ATOM 152 CA SER A 12 6.065 3.150 3.240 1.00 0.00 C ATOM 153 C SER A 12 5.808 1.662 3.003 1.00 0.00 C ATOM 154 O SER A 12 4.891 1.087 3.555 1.00 0.00 O ATOM 155 CB SER A 12 6.465 3.376 4.698 1.00 0.00 C ATOM 156 OG SER A 12 5.293 3.480 5.495 1.00 0.00 O ATOM 0 H SER A 12 4.268 4.182 3.754 1.00 0.00 H new ATOM 0 HA SER A 12 6.871 3.491 2.590 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.086 2.551 5.049 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.061 4.284 4.787 1.00 0.00 H new ATOM 0 HG SER A 12 5.021 4.419 5.555 1.00 0.00 H new ATOM 162 N LEU A 13 6.607 1.035 2.183 1.00 0.00 N ATOM 163 CA LEU A 13 6.402 -0.415 1.906 1.00 0.00 C ATOM 164 C LEU A 13 6.086 -1.148 3.206 1.00 0.00 C ATOM 165 O LEU A 13 5.355 -2.120 3.221 1.00 0.00 O ATOM 166 CB LEU A 13 7.668 -1.004 1.286 1.00 0.00 C ATOM 167 CG LEU A 13 8.861 -0.710 2.194 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.279 -1.991 2.918 1.00 0.00 C ATOM 169 CD2 LEU A 13 10.025 -0.196 1.349 1.00 0.00 C ATOM 0 H LEU A 13 7.392 1.464 1.693 1.00 0.00 H new ATOM 0 HA LEU A 13 5.569 -0.532 1.212 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.555 -2.080 1.153 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.835 -0.576 0.297 1.00 0.00 H new ATOM 0 HG LEU A 13 8.584 0.046 2.929 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.130 -1.782 3.566 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.447 -2.357 3.519 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.558 -2.748 2.186 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.878 0.015 1.994 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.303 -0.952 0.615 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.726 0.717 0.834 1.00 0.00 H new ATOM 181 N TYR A 14 6.623 -0.691 4.301 1.00 0.00 N ATOM 182 CA TYR A 14 6.341 -1.364 5.596 1.00 0.00 C ATOM 183 C TYR A 14 4.844 -1.270 5.885 1.00 0.00 C ATOM 184 O TYR A 14 4.190 -2.257 6.158 1.00 0.00 O ATOM 185 CB TYR A 14 7.124 -0.673 6.714 1.00 0.00 C ATOM 186 CG TYR A 14 7.507 -1.688 7.763 1.00 0.00 C ATOM 187 CD1 TYR A 14 6.644 -1.948 8.836 1.00 0.00 C ATOM 188 CD2 TYR A 14 8.726 -2.373 7.662 1.00 0.00 C ATOM 189 CE1 TYR A 14 7.000 -2.892 9.809 1.00 0.00 C ATOM 190 CE2 TYR A 14 9.081 -3.317 8.634 1.00 0.00 C ATOM 191 CZ TYR A 14 8.218 -3.576 9.708 1.00 0.00 C ATOM 192 OH TYR A 14 8.569 -4.506 10.664 1.00 0.00 O ATOM 0 H TYR A 14 7.243 0.117 4.355 1.00 0.00 H new ATOM 0 HA TYR A 14 6.643 -2.410 5.543 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.018 -0.200 6.307 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.520 0.117 7.161 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.704 -1.421 8.913 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.391 -2.173 6.835 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.335 -3.092 10.636 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.020 -3.845 8.556 1.00 0.00 H new ATOM 0 HH TYR A 14 9.444 -4.888 10.443 1.00 0.00 H new ATOM 202 N GLN A 15 4.293 -0.090 5.812 1.00 0.00 N ATOM 203 CA GLN A 15 2.836 0.064 6.073 1.00 0.00 C ATOM 204 C GLN A 15 2.059 -0.690 4.998 1.00 0.00 C ATOM 205 O GLN A 15 1.164 -1.459 5.285 1.00 0.00 O ATOM 206 CB GLN A 15 2.462 1.548 6.033 1.00 0.00 C ATOM 207 CG GLN A 15 2.920 2.223 7.327 1.00 0.00 C ATOM 208 CD GLN A 15 1.698 2.654 8.140 1.00 0.00 C ATOM 209 OE1 GLN A 15 0.773 3.233 7.607 1.00 0.00 O ATOM 210 NE2 GLN A 15 1.656 2.393 9.417 1.00 0.00 N ATOM 0 H GLN A 15 4.788 0.772 5.583 1.00 0.00 H new ATOM 0 HA GLN A 15 2.591 -0.339 7.056 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.930 2.029 5.174 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.384 1.660 5.913 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.534 1.536 7.910 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.541 3.089 7.098 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.433 1.907 9.864 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.846 2.675 9.969 1.00 0.00 H new ATOM 219 N LEU A 16 2.406 -0.482 3.759 1.00 0.00 N ATOM 220 CA LEU A 16 1.704 -1.190 2.659 1.00 0.00 C ATOM 221 C LEU A 16 1.755 -2.692 2.903 1.00 0.00 C ATOM 222 O LEU A 16 0.812 -3.410 2.636 1.00 0.00 O ATOM 223 CB LEU A 16 2.417 -0.899 1.347 1.00 0.00 C ATOM 224 CG LEU A 16 1.887 0.393 0.748 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.619 0.645 -0.562 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.386 0.264 0.481 1.00 0.00 C ATOM 0 H LEU A 16 3.149 0.151 3.462 1.00 0.00 H new ATOM 0 HA LEU A 16 0.669 -0.852 2.618 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.491 -0.818 1.516 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.265 -1.723 0.650 1.00 0.00 H new ATOM 0 HG LEU A 16 2.050 1.221 1.438 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.254 1.569 -1.011 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.688 0.732 -0.370 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.439 -0.185 -1.245 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.012 1.193 0.052 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.210 -0.555 -0.216 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.134 0.062 1.417 1.00 0.00 H new ATOM 238 N GLU A 17 2.862 -3.178 3.386 1.00 0.00 N ATOM 239 CA GLU A 17 2.983 -4.637 3.621 1.00 0.00 C ATOM 240 C GLU A 17 1.835 -5.108 4.515 1.00 0.00 C ATOM 241 O GLU A 17 1.459 -6.262 4.505 1.00 0.00 O ATOM 242 CB GLU A 17 4.321 -4.939 4.298 1.00 0.00 C ATOM 243 CG GLU A 17 4.850 -6.288 3.804 1.00 0.00 C ATOM 244 CD GLU A 17 6.241 -6.537 4.389 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.713 -5.687 5.127 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.811 -7.573 4.088 1.00 0.00 O ATOM 0 H GLU A 17 3.686 -2.627 3.627 1.00 0.00 H new ATOM 0 HA GLU A 17 2.936 -5.163 2.667 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.040 -4.151 4.075 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.196 -4.960 5.381 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.171 -7.087 4.101 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.895 -6.296 2.715 1.00 0.00 H new ATOM 253 N ASN A 18 1.276 -4.220 5.290 1.00 0.00 N ATOM 254 CA ASN A 18 0.152 -4.615 6.184 1.00 0.00 C ATOM 255 C ASN A 18 -1.080 -4.943 5.340 1.00 0.00 C ATOM 256 O ASN A 18 -2.084 -5.406 5.845 1.00 0.00 O ATOM 257 CB ASN A 18 -0.173 -3.460 7.134 1.00 0.00 C ATOM 258 CG ASN A 18 -1.360 -3.844 8.018 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.663 -5.010 8.174 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.049 -2.905 8.606 1.00 0.00 N ATOM 0 H ASN A 18 1.549 -3.239 5.343 1.00 0.00 H new ATOM 0 HA ASN A 18 0.439 -5.493 6.763 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.694 -3.229 7.752 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.407 -2.561 6.564 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.843 -3.150 9.198 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.793 -1.926 8.474 1.00 0.00 H new ATOM 267 N TYR A 19 -1.016 -4.711 4.056 1.00 0.00 N ATOM 268 CA TYR A 19 -2.185 -5.014 3.185 1.00 0.00 C ATOM 269 C TYR A 19 -2.033 -6.420 2.597 1.00 0.00 C ATOM 270 O TYR A 19 -2.916 -6.921 1.929 1.00 0.00 O ATOM 271 CB TYR A 19 -2.253 -3.988 2.050 1.00 0.00 C ATOM 272 CG TYR A 19 -2.664 -2.646 2.608 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.877 -2.023 3.585 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.832 -2.024 2.147 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.259 -0.778 4.104 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.213 -0.779 2.665 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.427 -0.155 3.643 1.00 0.00 C ATOM 278 OH TYR A 19 -3.803 1.070 4.154 1.00 0.00 O ATOM 0 H TYR A 19 -0.204 -4.325 3.574 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.101 -4.965 3.774 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.283 -3.908 1.559 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.967 -4.313 1.294 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.976 -2.502 3.939 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.438 -2.504 1.393 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.653 -0.299 4.859 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.113 -0.300 2.310 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.005 1.572 4.421 1.00 0.00 H new ATOM 288 N CYS A 20 -0.921 -7.059 2.840 1.00 0.00 N ATOM 289 CA CYS A 20 -0.714 -8.431 2.296 1.00 0.00 C ATOM 290 C CYS A 20 -1.873 -9.333 2.719 1.00 0.00 C ATOM 291 O CYS A 20 -2.711 -8.956 3.514 1.00 0.00 O ATOM 292 CB CYS A 20 0.597 -9.003 2.840 1.00 0.00 C ATOM 293 SG CYS A 20 1.438 -9.930 1.535 1.00 0.00 S ATOM 0 H CYS A 20 -0.147 -6.690 3.392 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.670 -8.384 1.208 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.237 -8.197 3.198 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.397 -9.653 3.692 1.00 0.00 H new ATOM 298 N ASN A 21 -1.926 -10.527 2.193 1.00 0.00 N ATOM 299 CA ASN A 21 -3.028 -11.457 2.566 1.00 0.00 C ATOM 300 C ASN A 21 -2.724 -12.851 2.015 1.00 0.00 C ATOM 301 O ASN A 21 -2.774 -13.795 2.786 1.00 0.00 O ATOM 302 CB ASN A 21 -4.345 -10.951 1.976 1.00 0.00 C ATOM 303 CG ASN A 21 -5.417 -12.034 2.117 1.00 0.00 C ATOM 304 OD1 ASN A 21 -6.114 -12.090 3.111 1.00 0.00 O ATOM 305 ND2 ASN A 21 -5.580 -12.901 1.157 1.00 0.00 N ATOM 306 OXT ASN A 21 -2.446 -12.951 0.832 1.00 0.00 O ATOM 0 H ASN A 21 -1.254 -10.898 1.521 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.112 -11.505 3.652 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.661 -10.043 2.490 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.210 -10.693 0.926 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.292 -13.626 1.240 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.995 -12.854 0.323 1.00 0.00 H new ATOM 383 N HIS B 5 4.278 8.652 -5.467 1.00 0.00 N ATOM 384 CA HIS B 5 2.828 8.409 -5.202 1.00 0.00 C ATOM 385 C HIS B 5 2.283 7.497 -6.301 1.00 0.00 C ATOM 386 O HIS B 5 2.836 7.429 -7.379 1.00 0.00 O ATOM 387 CB HIS B 5 2.064 9.737 -5.218 1.00 0.00 C ATOM 388 CG HIS B 5 2.944 10.840 -4.697 1.00 0.00 C ATOM 389 ND1 HIS B 5 3.025 11.420 -3.462 1.00 0.00 N flip ATOM 390 CD2 HIS B 5 3.872 11.460 -5.507 1.00 0.00 C flip ATOM 391 CE1 HIS B 5 3.997 12.396 -3.493 1.00 0.00 C flip ATOM 392 NE2 HIS B 5 4.483 12.385 -4.751 1.00 0.00 N flip ATOM 0 HA HIS B 5 2.704 7.943 -4.225 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.739 9.968 -6.233 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.165 9.657 -4.606 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.069 11.243 -6.547 1.00 0.00 H new ATOM 0 HE1 HIS B 5 4.305 13.036 -2.680 1.00 0.00 H new ATOM 0 HE2 HIS B 5 5.223 13.003 -5.086 1.00 0.00 H new ATOM 400 N LEU B 6 1.214 6.790 -6.048 1.00 0.00 N ATOM 401 CA LEU B 6 0.672 5.888 -7.103 1.00 0.00 C ATOM 402 C LEU B 6 -0.824 5.639 -6.884 1.00 0.00 C ATOM 403 O LEU B 6 -1.297 5.552 -5.769 1.00 0.00 O ATOM 404 CB LEU B 6 1.420 4.557 -7.060 1.00 0.00 C ATOM 405 CG LEU B 6 2.806 4.730 -7.683 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.510 3.376 -7.726 1.00 0.00 C ATOM 407 CD2 LEU B 6 2.665 5.269 -9.110 1.00 0.00 C ATOM 0 H LEU B 6 0.699 6.797 -5.168 1.00 0.00 H new ATOM 0 HA LEU B 6 0.808 6.362 -8.075 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.513 4.213 -6.030 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.859 3.795 -7.601 1.00 0.00 H new ATOM 0 HG LEU B 6 3.388 5.432 -7.085 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.499 3.494 -8.169 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.611 2.986 -6.713 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.924 2.680 -8.326 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.654 5.392 -9.552 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.084 4.567 -9.708 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.156 6.233 -9.086 1.00 0.00 H new ATOM 419 N CYS B 7 -1.564 5.509 -7.955 1.00 0.00 N ATOM 420 CA CYS B 7 -3.030 5.245 -7.847 1.00 0.00 C ATOM 421 C CYS B 7 -3.403 4.071 -8.751 1.00 0.00 C ATOM 422 O CYS B 7 -2.549 3.380 -9.268 1.00 0.00 O ATOM 423 CB CYS B 7 -3.816 6.486 -8.278 1.00 0.00 C ATOM 424 SG CYS B 7 -4.466 7.338 -6.819 1.00 0.00 S ATOM 0 H CYS B 7 -1.211 5.575 -8.910 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.275 5.005 -6.812 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.171 7.157 -8.845 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -4.635 6.198 -8.937 1.00 0.00 H new ATOM 429 N GLY B 8 -4.675 3.847 -8.944 1.00 0.00 N ATOM 430 CA GLY B 8 -5.125 2.723 -9.820 1.00 0.00 C ATOM 431 C GLY B 8 -4.231 1.499 -9.610 1.00 0.00 C ATOM 432 O GLY B 8 -3.714 1.270 -8.533 1.00 0.00 O ATOM 0 H GLY B 8 -5.428 4.397 -8.530 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -6.161 2.469 -9.595 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.092 3.031 -10.865 1.00 0.00 H new ATOM 436 N SER B 9 -4.046 0.710 -10.634 1.00 0.00 N ATOM 437 CA SER B 9 -3.189 -0.501 -10.497 1.00 0.00 C ATOM 438 C SER B 9 -1.758 -0.084 -10.143 1.00 0.00 C ATOM 439 O SER B 9 -1.007 -0.836 -9.555 1.00 0.00 O ATOM 440 CB SER B 9 -3.179 -1.269 -11.818 1.00 0.00 C ATOM 441 OG SER B 9 -2.588 -0.461 -12.828 1.00 0.00 O ATOM 0 H SER B 9 -4.452 0.852 -11.559 1.00 0.00 H new ATOM 0 HA SER B 9 -3.588 -1.136 -9.706 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.621 -2.199 -11.707 1.00 0.00 H new ATOM 0 HB3 SER B 9 -4.196 -1.540 -12.102 1.00 0.00 H new ATOM 0 HG SER B 9 -2.579 -0.952 -13.676 1.00 0.00 H new ATOM 447 N HIS B 10 -1.375 1.110 -10.500 1.00 0.00 N ATOM 448 CA HIS B 10 0.010 1.574 -10.188 1.00 0.00 C ATOM 449 C HIS B 10 0.229 1.549 -8.678 1.00 0.00 C ATOM 450 O HIS B 10 1.212 1.025 -8.193 1.00 0.00 O ATOM 451 CB HIS B 10 0.224 3.006 -10.699 1.00 0.00 C ATOM 452 CG HIS B 10 -0.607 3.252 -11.928 1.00 0.00 C ATOM 453 ND1 HIS B 10 -1.885 3.716 -12.068 1.00 0.00 N flip ATOM 454 CD2 HIS B 10 -0.111 3.021 -13.194 1.00 0.00 C flip ATOM 455 CE1 HIS B 10 -2.192 3.777 -13.411 1.00 0.00 C flip ATOM 456 NE2 HIS B 10 -1.087 3.345 -14.053 1.00 0.00 N flip ATOM 0 H HIS B 10 -1.959 1.785 -10.994 1.00 0.00 H new ATOM 0 HA HIS B 10 0.719 0.908 -10.680 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -0.045 3.721 -9.921 1.00 0.00 H new ATOM 0 HB3 HIS B 10 1.278 3.164 -10.927 1.00 0.00 H new ATOM 0 HD1 HIS B 10 -2.509 3.975 -11.304 1.00 0.00 H new ATOM 0 HD2 HIS B 10 0.872 2.651 -13.444 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -3.121 4.102 -13.855 1.00 0.00 H new ATOM 464 N LEU B 11 -0.671 2.118 -7.928 1.00 0.00 N ATOM 465 CA LEU B 11 -0.499 2.128 -6.452 1.00 0.00 C ATOM 466 C LEU B 11 -0.460 0.687 -5.929 1.00 0.00 C ATOM 467 O LEU B 11 0.298 0.366 -5.036 1.00 0.00 O ATOM 468 CB LEU B 11 -1.638 2.928 -5.809 1.00 0.00 C ATOM 469 CG LEU B 11 -2.744 1.999 -5.318 1.00 0.00 C ATOM 470 CD1 LEU B 11 -2.358 1.429 -3.957 1.00 0.00 C ATOM 471 CD2 LEU B 11 -4.028 2.799 -5.186 1.00 0.00 C ATOM 0 H LEU B 11 -1.515 2.575 -8.273 1.00 0.00 H new ATOM 0 HA LEU B 11 0.443 2.608 -6.189 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.251 3.513 -4.974 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.045 3.635 -6.532 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.886 1.181 -6.024 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.147 0.765 -3.604 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.426 0.870 -4.047 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.225 2.244 -3.246 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.828 2.147 -4.836 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.880 3.609 -4.472 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -4.298 3.216 -6.156 1.00 0.00 H new ATOM 483 N VAL B 12 -1.257 -0.189 -6.485 1.00 0.00 N ATOM 484 CA VAL B 12 -1.224 -1.604 -6.006 1.00 0.00 C ATOM 485 C VAL B 12 -0.014 -2.295 -6.609 1.00 0.00 C ATOM 486 O VAL B 12 0.620 -3.106 -5.974 1.00 0.00 O ATOM 487 CB VAL B 12 -2.495 -2.375 -6.383 1.00 0.00 C ATOM 488 CG1 VAL B 12 -3.404 -2.471 -5.166 1.00 0.00 C ATOM 489 CG2 VAL B 12 -3.245 -1.660 -7.500 1.00 0.00 C ATOM 0 H VAL B 12 -1.918 0.008 -7.236 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.163 -1.592 -4.918 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.210 -3.370 -6.725 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.309 -3.018 -5.430 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.884 -2.995 -4.364 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.671 -1.469 -4.831 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.144 -2.223 -7.753 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.524 -0.660 -7.169 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.604 -1.585 -8.379 1.00 0.00 H new ATOM 499 N GLU B 13 0.333 -1.969 -7.825 1.00 0.00 N ATOM 500 CA GLU B 13 1.530 -2.606 -8.434 1.00 0.00 C ATOM 501 C GLU B 13 2.652 -2.534 -7.404 1.00 0.00 C ATOM 502 O GLU B 13 3.478 -3.418 -7.294 1.00 0.00 O ATOM 503 CB GLU B 13 1.937 -1.856 -9.700 1.00 0.00 C ATOM 504 CG GLU B 13 0.998 -2.239 -10.845 1.00 0.00 C ATOM 505 CD GLU B 13 1.825 -2.682 -12.055 1.00 0.00 C ATOM 506 OE1 GLU B 13 2.444 -3.729 -11.973 1.00 0.00 O ATOM 507 OE2 GLU B 13 1.825 -1.965 -13.042 1.00 0.00 O ATOM 0 H GLU B 13 -0.156 -1.296 -8.416 1.00 0.00 H new ATOM 0 HA GLU B 13 1.319 -3.640 -8.708 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.897 -0.781 -9.527 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.967 -2.098 -9.964 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.333 -3.044 -10.531 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.368 -1.391 -11.112 1.00 0.00 H new ATOM 514 N ALA B 14 2.648 -1.494 -6.613 1.00 0.00 N ATOM 515 CA ALA B 14 3.670 -1.363 -5.547 1.00 0.00 C ATOM 516 C ALA B 14 3.342 -2.404 -4.480 1.00 0.00 C ATOM 517 O ALA B 14 4.194 -3.145 -4.035 1.00 0.00 O ATOM 518 CB ALA B 14 3.606 0.043 -4.946 1.00 0.00 C ATOM 0 H ALA B 14 1.976 -0.729 -6.664 1.00 0.00 H new ATOM 0 HA ALA B 14 4.674 -1.520 -5.942 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.358 0.138 -4.162 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.798 0.781 -5.725 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.616 0.213 -4.522 1.00 0.00 H new ATOM 524 N LEU B 15 2.093 -2.488 -4.098 1.00 0.00 N ATOM 525 CA LEU B 15 1.691 -3.510 -3.097 1.00 0.00 C ATOM 526 C LEU B 15 1.941 -4.882 -3.716 1.00 0.00 C ATOM 527 O LEU B 15 2.586 -5.737 -3.142 1.00 0.00 O ATOM 528 CB LEU B 15 0.203 -3.362 -2.783 1.00 0.00 C ATOM 529 CG LEU B 15 0.031 -2.416 -1.599 1.00 0.00 C ATOM 530 CD1 LEU B 15 -1.454 -2.145 -1.378 1.00 0.00 C ATOM 531 CD2 LEU B 15 0.623 -3.062 -0.345 1.00 0.00 C ATOM 0 H LEU B 15 1.338 -1.892 -4.438 1.00 0.00 H new ATOM 0 HA LEU B 15 2.260 -3.389 -2.175 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.328 -2.975 -3.653 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.231 -4.335 -2.552 1.00 0.00 H new ATOM 0 HG LEU B 15 0.545 -1.477 -1.803 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.579 -1.469 -0.532 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.878 -1.689 -2.273 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.968 -3.084 -1.171 1.00 0.00 H new ATOM 0 HD21 LEU B 15 0.502 -2.388 0.503 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.106 -4.000 -0.140 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.683 -3.259 -0.503 1.00 0.00 H new ATOM 543 N TYR B 16 1.447 -5.073 -4.905 1.00 0.00 N ATOM 544 CA TYR B 16 1.651 -6.358 -5.617 1.00 0.00 C ATOM 545 C TYR B 16 3.108 -6.786 -5.445 1.00 0.00 C ATOM 546 O TYR B 16 3.425 -7.958 -5.401 1.00 0.00 O ATOM 547 CB TYR B 16 1.343 -6.140 -7.101 1.00 0.00 C ATOM 548 CG TYR B 16 0.438 -7.235 -7.604 1.00 0.00 C ATOM 549 CD1 TYR B 16 0.832 -8.574 -7.493 1.00 0.00 C ATOM 550 CD2 TYR B 16 -0.796 -6.912 -8.180 1.00 0.00 C ATOM 551 CE1 TYR B 16 -0.010 -9.592 -7.960 1.00 0.00 C ATOM 552 CE2 TYR B 16 -1.640 -7.928 -8.647 1.00 0.00 C ATOM 553 CZ TYR B 16 -1.247 -9.269 -8.536 1.00 0.00 C ATOM 554 OH TYR B 16 -2.077 -10.271 -8.995 1.00 0.00 O ATOM 0 H TYR B 16 0.902 -4.381 -5.420 1.00 0.00 H new ATOM 0 HA TYR B 16 0.997 -7.133 -5.217 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.868 -5.169 -7.244 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.269 -6.129 -7.676 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.784 -8.822 -7.048 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -1.098 -5.878 -8.265 1.00 0.00 H new ATOM 0 HE1 TYR B 16 0.294 -10.625 -7.876 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.592 -7.678 -9.092 1.00 0.00 H new ATOM 0 HH TYR B 16 -2.894 -9.876 -9.364 1.00 0.00 H new ATOM 564 N LEU B 17 3.998 -5.835 -5.340 1.00 0.00 N ATOM 565 CA LEU B 17 5.435 -6.163 -5.162 1.00 0.00 C ATOM 566 C LEU B 17 5.717 -6.415 -3.680 1.00 0.00 C ATOM 567 O LEU B 17 6.387 -7.362 -3.318 1.00 0.00 O ATOM 568 CB LEU B 17 6.280 -4.985 -5.651 1.00 0.00 C ATOM 569 CG LEU B 17 7.554 -5.515 -6.303 1.00 0.00 C ATOM 570 CD1 LEU B 17 7.340 -5.646 -7.813 1.00 0.00 C ATOM 571 CD2 LEU B 17 8.708 -4.545 -6.031 1.00 0.00 C ATOM 0 H LEU B 17 3.785 -4.838 -5.371 1.00 0.00 H new ATOM 0 HA LEU B 17 5.685 -7.056 -5.734 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.713 -4.388 -6.365 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.530 -4.331 -4.816 1.00 0.00 H new ATOM 0 HG LEU B 17 7.796 -6.493 -5.886 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.250 -6.025 -8.278 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.520 -6.337 -8.006 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.098 -4.669 -8.232 1.00 0.00 H new ATOM 0 HD21 LEU B 17 9.618 -4.923 -6.496 1.00 0.00 H new ATOM 0 HD22 LEU B 17 8.467 -3.567 -6.447 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.861 -4.454 -4.956 1.00 0.00 H new ATOM 583 N VAL B 18 5.208 -5.576 -2.818 1.00 0.00 N ATOM 584 CA VAL B 18 5.449 -5.772 -1.359 1.00 0.00 C ATOM 585 C VAL B 18 5.252 -7.251 -1.017 1.00 0.00 C ATOM 586 O VAL B 18 6.073 -7.864 -0.364 1.00 0.00 O ATOM 587 CB VAL B 18 4.472 -4.887 -0.557 1.00 0.00 C ATOM 588 CG1 VAL B 18 3.212 -5.671 -0.167 1.00 0.00 C ATOM 589 CG2 VAL B 18 5.170 -4.390 0.710 1.00 0.00 C ATOM 0 H VAL B 18 4.637 -4.766 -3.060 1.00 0.00 H new ATOM 0 HA VAL B 18 6.468 -5.484 -1.100 1.00 0.00 H new ATOM 0 HB VAL B 18 4.174 -4.044 -1.181 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.541 -5.024 0.397 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.707 -6.020 -1.068 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.492 -6.527 0.447 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.485 -3.764 1.281 1.00 0.00 H new ATOM 0 HG22 VAL B 18 5.473 -5.243 1.317 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.050 -3.808 0.436 1.00 0.00 H new ATOM 599 N CYS B 19 4.170 -7.825 -1.463 1.00 0.00 N ATOM 600 CA CYS B 19 3.914 -9.263 -1.177 1.00 0.00 C ATOM 601 C CYS B 19 4.679 -10.124 -2.185 1.00 0.00 C ATOM 602 O CYS B 19 5.645 -10.780 -1.849 1.00 0.00 O ATOM 603 CB CYS B 19 2.415 -9.546 -1.298 1.00 0.00 C ATOM 604 SG CYS B 19 1.524 -8.636 -0.013 1.00 0.00 S ATOM 0 H CYS B 19 3.450 -7.358 -2.015 1.00 0.00 H new ATOM 0 HA CYS B 19 4.248 -9.501 -0.167 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.056 -9.249 -2.284 1.00 0.00 H new ATOM 0 HB3 CYS B 19 2.227 -10.615 -1.199 1.00 0.00 H new ATOM 619 N GLU B 21 4.097 -12.922 -3.348 1.00 0.00 N ATOM 620 CA GLU B 21 3.516 -14.293 -3.323 1.00 0.00 C ATOM 621 C GLU B 21 2.572 -14.427 -2.127 1.00 0.00 C ATOM 622 O GLU B 21 2.881 -15.083 -1.151 1.00 0.00 O ATOM 623 CB GLU B 21 4.641 -15.322 -3.203 1.00 0.00 C ATOM 624 CG GLU B 21 4.197 -16.643 -3.835 1.00 0.00 C ATOM 625 CD GLU B 21 5.398 -17.583 -3.952 1.00 0.00 C ATOM 626 OE1 GLU B 21 6.386 -17.336 -3.280 1.00 0.00 O ATOM 627 OE2 GLU B 21 5.311 -18.532 -4.715 1.00 0.00 O ATOM 0 HA GLU B 21 2.961 -14.468 -4.244 1.00 0.00 H new ATOM 0 HB2 GLU B 21 5.539 -14.954 -3.699 1.00 0.00 H new ATOM 0 HB3 GLU B 21 4.896 -15.476 -2.155 1.00 0.00 H new ATOM 0 HG2 GLU B 21 3.418 -17.105 -3.228 1.00 0.00 H new ATOM 0 HG3 GLU B 21 3.767 -16.461 -4.820 1.00 0.00 H new ATOM 634 N ARG B 22 1.423 -13.812 -2.194 1.00 0.00 N ATOM 635 CA ARG B 22 0.459 -13.904 -1.062 1.00 0.00 C ATOM 636 C ARG B 22 -0.944 -13.553 -1.559 1.00 0.00 C ATOM 637 O ARG B 22 -1.882 -14.304 -1.381 1.00 0.00 O ATOM 638 CB ARG B 22 0.871 -12.923 0.039 1.00 0.00 C ATOM 639 CG ARG B 22 1.872 -13.599 0.979 1.00 0.00 C ATOM 640 CD ARG B 22 1.548 -13.220 2.427 1.00 0.00 C ATOM 641 NE ARG B 22 2.267 -14.139 3.354 1.00 0.00 N ATOM 642 CZ ARG B 22 2.303 -13.880 4.632 1.00 0.00 C ATOM 643 NH1 ARG B 22 1.508 -12.975 5.136 1.00 0.00 N ATOM 644 NH2 ARG B 22 3.134 -14.521 5.406 1.00 0.00 N ATOM 0 H ARG B 22 1.110 -13.249 -2.985 1.00 0.00 H new ATOM 0 HA ARG B 22 0.460 -14.919 -0.664 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.316 -12.031 -0.402 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.007 -12.598 0.598 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.829 -14.681 0.857 1.00 0.00 H new ATOM 0 HG3 ARG B 22 2.887 -13.290 0.729 1.00 0.00 H new ATOM 0 HD2 ARG B 22 1.843 -12.188 2.619 1.00 0.00 H new ATOM 0 HD3 ARG B 22 0.473 -13.281 2.598 1.00 0.00 H new ATOM 0 HE ARG B 22 2.731 -14.971 2.989 1.00 0.00 H new ATOM 0 HH11 ARG B 22 0.860 -12.471 4.531 1.00 0.00 H new ATOM 0 HH12 ARG B 22 1.535 -12.772 6.135 1.00 0.00 H new ATOM 0 HH21 ARG B 22 3.757 -15.226 5.012 1.00 0.00 H new ATOM 0 HH22 ARG B 22 3.161 -14.317 6.405 1.00 0.00 H new ATOM 668 N PHE B 24 -2.388 -9.766 -1.789 1.00 0.00 N ATOM 669 CA PHE B 24 -2.892 -8.647 -0.945 1.00 0.00 C ATOM 670 C PHE B 24 -4.290 -8.241 -1.416 1.00 0.00 C ATOM 671 O PHE B 24 -4.922 -8.930 -2.194 1.00 0.00 O ATOM 672 CB PHE B 24 -1.939 -7.453 -1.070 1.00 0.00 C ATOM 673 CG PHE B 24 -2.166 -6.766 -2.395 1.00 0.00 C ATOM 674 CD1 PHE B 24 -1.486 -7.203 -3.539 1.00 0.00 C ATOM 675 CD2 PHE B 24 -3.068 -5.698 -2.479 1.00 0.00 C ATOM 676 CE1 PHE B 24 -1.709 -6.571 -4.769 1.00 0.00 C ATOM 677 CE2 PHE B 24 -3.292 -5.067 -3.708 1.00 0.00 C ATOM 678 CZ PHE B 24 -2.612 -5.503 -4.853 1.00 0.00 C ATOM 0 HA PHE B 24 -2.943 -8.966 0.096 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.107 -6.753 -0.252 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.905 -7.790 -0.995 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -0.790 -8.026 -3.473 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.591 -5.361 -1.596 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -1.185 -6.907 -5.652 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.989 -4.244 -3.774 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.784 -5.015 -5.801 1.00 0.00 H new ATOM 688 N PHE B 25 -4.775 -7.123 -0.952 1.00 0.00 N ATOM 689 CA PHE B 25 -6.128 -6.660 -1.370 1.00 0.00 C ATOM 690 C PHE B 25 -6.230 -5.146 -1.187 1.00 0.00 C ATOM 691 O PHE B 25 -6.058 -4.629 -0.102 1.00 0.00 O ATOM 692 CB PHE B 25 -7.188 -7.351 -0.513 1.00 0.00 C ATOM 693 CG PHE B 25 -6.860 -7.158 0.948 1.00 0.00 C ATOM 694 CD1 PHE B 25 -5.806 -7.874 1.529 1.00 0.00 C ATOM 695 CD2 PHE B 25 -7.609 -6.261 1.723 1.00 0.00 C ATOM 696 CE1 PHE B 25 -5.501 -7.696 2.886 1.00 0.00 C ATOM 697 CE2 PHE B 25 -7.304 -6.083 3.079 1.00 0.00 C ATOM 698 CZ PHE B 25 -6.250 -6.800 3.659 1.00 0.00 C ATOM 0 H PHE B 25 -4.291 -6.508 -0.299 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.289 -6.908 -2.419 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.173 -6.940 -0.733 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.226 -8.414 -0.751 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -5.228 -8.563 0.932 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.421 -5.707 1.275 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -4.689 -8.249 3.335 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -7.881 -5.393 3.677 1.00 0.00 H new ATOM 0 HZ PHE B 25 -6.014 -6.662 4.704 1.00 0.00 H new ATOM 708 N TYR B 26 -6.508 -4.430 -2.244 1.00 0.00 N ATOM 709 CA TYR B 26 -6.617 -2.951 -2.127 1.00 0.00 C ATOM 710 C TYR B 26 -8.079 -2.555 -1.913 1.00 0.00 C ATOM 711 O TYR B 26 -8.970 -3.034 -2.587 1.00 0.00 O ATOM 712 CB TYR B 26 -6.097 -2.291 -3.404 1.00 0.00 C ATOM 713 CG TYR B 26 -5.701 -0.868 -3.090 1.00 0.00 C ATOM 714 CD1 TYR B 26 -4.631 -0.617 -2.219 1.00 0.00 C ATOM 715 CD2 TYR B 26 -6.405 0.200 -3.660 1.00 0.00 C ATOM 716 CE1 TYR B 26 -4.267 0.701 -1.920 1.00 0.00 C ATOM 717 CE2 TYR B 26 -6.040 1.520 -3.361 1.00 0.00 C ATOM 718 CZ TYR B 26 -4.971 1.770 -2.490 1.00 0.00 C ATOM 719 OH TYR B 26 -4.609 3.067 -2.193 1.00 0.00 O ATOM 0 H TYR B 26 -6.663 -4.806 -3.179 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.022 -2.618 -1.277 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.242 -2.844 -3.793 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.865 -2.307 -4.177 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.088 -1.440 -1.779 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -7.229 0.007 -4.330 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -3.443 0.894 -1.249 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -6.582 2.344 -3.802 1.00 0.00 H new ATOM 0 HH TYR B 26 -3.721 3.072 -1.778 1.00 0.00 H new