USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=9 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 Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot -46:sc= 0.217 USER MOD Single : A 9 SER OG : rot -62:sc= -2.16! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.132 K(o=-0.13,f=-0.94) USER MOD Single : A 18 ASN : amide:sc=-0.00946 X(o=-0.0095,f=-0.42) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 4 GLN :FLIP amide:sc= -0.0987 F(o=-0.91,f=-0.099) USER MOD Single : B 5 HIS : no HD1:sc= -6.46! C(o=-6.5!,f=-9.2!) 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 -4.740 3.873 0.982 1.00 0.00 N ATOM 11 CA ILE A 2 -3.763 3.149 0.123 1.00 0.00 C ATOM 12 C ILE A 2 -3.653 3.851 -1.233 1.00 0.00 C ATOM 13 O ILE A 2 -2.594 3.917 -1.824 1.00 0.00 O ATOM 14 CB ILE A 2 -4.241 1.714 -0.090 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.342 1.028 -1.119 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.683 1.725 -0.601 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.664 -0.464 -1.158 1.00 0.00 C ATOM 0 HA ILE A 2 -2.788 3.143 0.610 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.196 1.172 0.855 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.494 1.470 -2.104 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.294 1.179 -0.861 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -6.023 0.701 -0.753 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.325 2.216 0.131 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.730 2.267 -1.546 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.024 -0.955 -1.891 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.490 -0.900 -0.174 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.709 -0.604 -1.437 1.00 0.00 H new ATOM 29 N VAL A 3 -4.741 4.371 -1.730 1.00 0.00 N ATOM 30 CA VAL A 3 -4.702 5.060 -3.049 1.00 0.00 C ATOM 31 C VAL A 3 -4.184 6.486 -2.873 1.00 0.00 C ATOM 32 O VAL A 3 -3.023 6.756 -3.087 1.00 0.00 O ATOM 33 CB VAL A 3 -6.108 5.097 -3.638 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.087 5.857 -4.964 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.581 3.666 -3.876 1.00 0.00 C ATOM 0 H VAL A 3 -5.656 4.348 -1.279 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.036 4.519 -3.721 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.785 5.600 -2.948 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.092 5.883 -5.384 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.738 6.876 -4.794 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.415 5.355 -5.660 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.586 3.680 -4.297 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.903 3.170 -4.571 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.592 3.124 -2.930 1.00 0.00 H new ATOM 45 N GLU A 4 -5.031 7.401 -2.489 1.00 0.00 N ATOM 46 CA GLU A 4 -4.568 8.807 -2.307 1.00 0.00 C ATOM 47 C GLU A 4 -3.239 8.802 -1.558 1.00 0.00 C ATOM 48 O GLU A 4 -2.299 9.471 -1.938 1.00 0.00 O ATOM 49 CB GLU A 4 -5.608 9.592 -1.504 1.00 0.00 C ATOM 50 CG GLU A 4 -6.291 10.616 -2.413 1.00 0.00 C ATOM 51 CD GLU A 4 -6.721 11.828 -1.584 1.00 0.00 C ATOM 52 OE1 GLU A 4 -7.066 11.639 -0.430 1.00 0.00 O ATOM 53 OE2 GLU A 4 -6.698 12.925 -2.118 1.00 0.00 O ATOM 0 H GLU A 4 -6.019 7.238 -2.294 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.439 9.279 -3.281 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.349 8.911 -1.085 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.129 10.097 -0.665 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.609 10.927 -3.205 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.158 10.167 -2.897 1.00 0.00 H new ATOM 60 N GLN A 5 -3.143 8.045 -0.503 1.00 0.00 N ATOM 61 CA GLN A 5 -1.864 7.995 0.251 1.00 0.00 C ATOM 62 C GLN A 5 -0.736 7.658 -0.724 1.00 0.00 C ATOM 63 O GLN A 5 0.389 8.088 -0.565 1.00 0.00 O ATOM 64 CB GLN A 5 -1.947 6.917 1.334 1.00 0.00 C ATOM 65 CG GLN A 5 -3.093 7.248 2.291 1.00 0.00 C ATOM 66 CD GLN A 5 -2.647 6.991 3.732 1.00 0.00 C ATOM 67 OE1 GLN A 5 -2.720 7.869 4.568 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.186 5.816 4.060 1.00 0.00 N ATOM 0 H GLN A 5 -3.892 7.461 -0.132 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.672 8.958 0.724 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.109 5.940 0.879 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.006 6.862 1.881 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.391 8.290 2.172 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.965 6.638 2.055 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.124 5.078 3.358 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.887 5.635 5.018 1.00 0.00 H new ATOM 77 N CYS A 6 -1.032 6.890 -1.739 1.00 0.00 N ATOM 78 CA CYS A 6 0.019 6.525 -2.730 1.00 0.00 C ATOM 79 C CYS A 6 -0.194 7.309 -4.031 1.00 0.00 C ATOM 80 O CYS A 6 0.623 7.264 -4.929 1.00 0.00 O ATOM 81 CB CYS A 6 -0.055 5.024 -3.017 1.00 0.00 C ATOM 82 SG CYS A 6 0.391 4.105 -1.523 1.00 0.00 S ATOM 0 H CYS A 6 -1.956 6.500 -1.924 1.00 0.00 H new ATOM 0 HA CYS A 6 0.999 6.772 -2.323 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.061 4.753 -3.338 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.620 4.764 -3.832 1.00 0.00 H new ATOM 87 N CYS A 7 -1.284 8.023 -4.148 1.00 0.00 N ATOM 88 CA CYS A 7 -1.534 8.798 -5.397 1.00 0.00 C ATOM 89 C CYS A 7 -1.418 10.294 -5.105 1.00 0.00 C ATOM 90 O CYS A 7 -1.336 11.108 -6.003 1.00 0.00 O ATOM 91 CB CYS A 7 -2.940 8.487 -5.918 1.00 0.00 C ATOM 92 SG CYS A 7 -3.122 9.147 -7.594 1.00 0.00 S ATOM 0 H CYS A 7 -2.009 8.102 -3.435 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.797 8.518 -6.150 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.109 7.410 -5.919 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.689 8.926 -5.259 1.00 0.00 H new ATOM 97 N THR A 8 -1.410 10.662 -3.854 1.00 0.00 N ATOM 98 CA THR A 8 -1.297 12.104 -3.501 1.00 0.00 C ATOM 99 C THR A 8 0.084 12.368 -2.896 1.00 0.00 C ATOM 100 O THR A 8 0.333 13.407 -2.318 1.00 0.00 O ATOM 101 CB THR A 8 -2.387 12.467 -2.489 1.00 0.00 C ATOM 102 OG1 THR A 8 -2.516 13.880 -2.422 1.00 0.00 O ATOM 103 CG2 THR A 8 -2.014 11.921 -1.111 1.00 0.00 C ATOM 0 H THR A 8 -1.477 10.025 -3.060 1.00 0.00 H new ATOM 0 HA THR A 8 -1.422 12.714 -4.395 1.00 0.00 H new ATOM 0 HB THR A 8 -3.334 12.029 -2.804 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.627 14.287 -2.359 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.792 12.181 -0.394 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.917 10.837 -1.163 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.066 12.355 -0.792 1.00 0.00 H new ATOM 111 N SER A 9 0.983 11.430 -3.026 1.00 0.00 N ATOM 112 CA SER A 9 2.348 11.613 -2.464 1.00 0.00 C ATOM 113 C SER A 9 3.238 10.465 -2.947 1.00 0.00 C ATOM 114 O SER A 9 3.110 10.002 -4.064 1.00 0.00 O ATOM 115 CB SER A 9 2.277 11.602 -0.935 1.00 0.00 C ATOM 116 OG SER A 9 0.989 12.038 -0.518 1.00 0.00 O ATOM 0 H SER A 9 0.828 10.541 -3.500 1.00 0.00 H new ATOM 0 HA SER A 9 2.762 12.566 -2.795 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.473 10.598 -0.558 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.046 12.254 -0.520 1.00 0.00 H new ATOM 0 HG SER A 9 0.841 12.958 -0.820 1.00 0.00 H new ATOM 122 N ILE A 10 4.134 9.994 -2.123 1.00 0.00 N ATOM 123 CA ILE A 10 5.016 8.877 -2.552 1.00 0.00 C ATOM 124 C ILE A 10 4.625 7.604 -1.797 1.00 0.00 C ATOM 125 O ILE A 10 4.744 7.523 -0.590 1.00 0.00 O ATOM 126 CB ILE A 10 6.470 9.236 -2.251 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.942 10.288 -3.256 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.344 7.986 -2.373 1.00 0.00 C ATOM 129 CD1 ILE A 10 6.462 11.670 -2.812 1.00 0.00 C ATOM 0 H ILE A 10 4.292 10.335 -1.175 1.00 0.00 H new ATOM 0 HA ILE A 10 4.903 8.708 -3.623 1.00 0.00 H new ATOM 0 HB ILE A 10 6.548 9.631 -1.238 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.030 10.275 -3.328 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.554 10.058 -4.248 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.381 8.245 -2.158 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.003 7.233 -1.663 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.272 7.589 -3.386 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.798 12.420 -3.528 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.373 11.678 -2.762 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.872 11.899 -1.828 1.00 0.00 H new ATOM 141 N CYS A 11 4.154 6.613 -2.501 1.00 0.00 N ATOM 142 CA CYS A 11 3.745 5.344 -1.833 1.00 0.00 C ATOM 143 C CYS A 11 4.973 4.654 -1.238 1.00 0.00 C ATOM 144 O CYS A 11 6.098 4.953 -1.588 1.00 0.00 O ATOM 145 CB CYS A 11 3.091 4.420 -2.862 1.00 0.00 C ATOM 146 SG CYS A 11 2.110 3.160 -2.009 1.00 0.00 S ATOM 0 H CYS A 11 4.034 6.626 -3.514 1.00 0.00 H new ATOM 0 HA CYS A 11 3.036 5.567 -1.035 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.455 4.998 -3.533 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.855 3.945 -3.477 1.00 0.00 H new ATOM 151 N SER A 12 4.763 3.728 -0.343 1.00 0.00 N ATOM 152 CA SER A 12 5.909 3.011 0.276 1.00 0.00 C ATOM 153 C SER A 12 5.537 1.538 0.463 1.00 0.00 C ATOM 154 O SER A 12 4.584 1.214 1.142 1.00 0.00 O ATOM 155 CB SER A 12 6.233 3.635 1.634 1.00 0.00 C ATOM 156 OG SER A 12 7.638 3.600 1.844 1.00 0.00 O ATOM 0 H SER A 12 3.842 3.437 -0.014 1.00 0.00 H new ATOM 0 HA SER A 12 6.783 3.089 -0.371 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.874 4.664 1.669 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.721 3.091 2.428 1.00 0.00 H new ATOM 0 HG SER A 12 7.849 4.001 2.713 1.00 0.00 H new ATOM 162 N LEU A 13 6.278 0.648 -0.140 1.00 0.00 N ATOM 163 CA LEU A 13 5.965 -0.800 -0.005 1.00 0.00 C ATOM 164 C LEU A 13 5.597 -1.117 1.445 1.00 0.00 C ATOM 165 O LEU A 13 4.704 -1.896 1.713 1.00 0.00 O ATOM 166 CB LEU A 13 7.187 -1.627 -0.412 1.00 0.00 C ATOM 167 CG LEU A 13 7.591 -1.272 -1.843 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.999 -0.672 -1.842 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.578 -2.537 -2.704 1.00 0.00 C ATOM 0 H LEU A 13 7.088 0.864 -0.721 1.00 0.00 H new ATOM 0 HA LEU A 13 5.124 -1.047 -0.653 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.015 -1.432 0.270 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.959 -2.691 -0.341 1.00 0.00 H new ATOM 0 HG LEU A 13 6.887 -0.546 -2.250 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.287 -0.419 -2.862 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.010 0.228 -1.228 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.703 -1.398 -1.435 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.866 -2.285 -3.725 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.283 -3.262 -2.296 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.576 -2.966 -2.705 1.00 0.00 H new ATOM 181 N TYR A 14 6.280 -0.521 2.382 1.00 0.00 N ATOM 182 CA TYR A 14 5.973 -0.788 3.811 1.00 0.00 C ATOM 183 C TYR A 14 4.461 -0.715 4.035 1.00 0.00 C ATOM 184 O TYR A 14 3.850 -1.645 4.521 1.00 0.00 O ATOM 185 CB TYR A 14 6.670 0.257 4.684 1.00 0.00 C ATOM 186 CG TYR A 14 8.188 0.041 4.604 1.00 0.00 C ATOM 187 CD1 TYR A 14 8.776 -1.119 5.155 1.00 0.00 C ATOM 188 CD2 TYR A 14 9.016 0.994 3.974 1.00 0.00 C ATOM 189 CE1 TYR A 14 10.160 -1.314 5.076 1.00 0.00 C ATOM 190 CE2 TYR A 14 10.399 0.788 3.900 1.00 0.00 C ATOM 191 CZ TYR A 14 10.969 -0.362 4.451 1.00 0.00 C ATOM 192 OH TYR A 14 12.333 -0.558 4.376 1.00 0.00 O ATOM 0 H TYR A 14 7.039 0.141 2.218 1.00 0.00 H new ATOM 0 HA TYR A 14 6.329 -1.783 4.078 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.414 1.261 4.346 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.331 0.172 5.717 1.00 0.00 H new ATOM 0 HD1 TYR A 14 8.155 -1.858 5.639 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.581 1.886 3.547 1.00 0.00 H new ATOM 0 HE1 TYR A 14 10.604 -2.203 5.499 1.00 0.00 H new ATOM 0 HE2 TYR A 14 11.027 1.521 3.415 1.00 0.00 H new ATOM 0 HH TYR A 14 12.747 0.198 3.909 1.00 0.00 H new ATOM 202 N GLN A 15 3.854 0.387 3.688 1.00 0.00 N ATOM 203 CA GLN A 15 2.383 0.524 3.886 1.00 0.00 C ATOM 204 C GLN A 15 1.645 -0.485 3.003 1.00 0.00 C ATOM 205 O GLN A 15 0.694 -1.112 3.426 1.00 0.00 O ATOM 206 CB GLN A 15 1.949 1.942 3.509 1.00 0.00 C ATOM 207 CG GLN A 15 2.876 2.956 4.183 1.00 0.00 C ATOM 208 CD GLN A 15 2.109 4.253 4.445 1.00 0.00 C ATOM 209 OE1 GLN A 15 0.976 4.224 4.885 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.681 5.398 4.192 1.00 0.00 N ATOM 0 H GLN A 15 4.313 1.199 3.276 1.00 0.00 H new ATOM 0 HA GLN A 15 2.141 0.332 4.931 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.981 2.068 2.427 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.918 2.113 3.820 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.256 2.550 5.120 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.739 3.154 3.548 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.632 5.423 3.823 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.178 6.268 4.363 1.00 0.00 H new ATOM 219 N LEU A 16 2.070 -0.644 1.780 1.00 0.00 N ATOM 220 CA LEU A 16 1.382 -1.611 0.876 1.00 0.00 C ATOM 221 C LEU A 16 1.478 -3.014 1.460 1.00 0.00 C ATOM 222 O LEU A 16 0.566 -3.808 1.343 1.00 0.00 O ATOM 223 CB LEU A 16 2.037 -1.582 -0.505 1.00 0.00 C ATOM 224 CG LEU A 16 2.118 -0.141 -1.005 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.755 -0.114 -2.396 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.713 0.461 -1.076 1.00 0.00 C ATOM 0 H LEU A 16 2.861 -0.149 1.368 1.00 0.00 H new ATOM 0 HA LEU A 16 0.333 -1.331 0.781 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.035 -2.016 -0.454 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.461 -2.188 -1.204 1.00 0.00 H new ATOM 0 HG LEU A 16 2.727 0.443 -0.315 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.812 0.915 -2.750 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.759 -0.536 -2.345 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.149 -0.702 -3.085 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.775 1.489 -1.433 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.100 -0.125 -1.761 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.261 0.448 -0.084 1.00 0.00 H new ATOM 238 N GLU A 17 2.566 -3.324 2.095 1.00 0.00 N ATOM 239 CA GLU A 17 2.700 -4.677 2.692 1.00 0.00 C ATOM 240 C GLU A 17 1.479 -4.931 3.573 1.00 0.00 C ATOM 241 O GLU A 17 1.095 -6.058 3.829 1.00 0.00 O ATOM 242 CB GLU A 17 3.973 -4.745 3.539 1.00 0.00 C ATOM 243 CG GLU A 17 5.181 -4.975 2.630 1.00 0.00 C ATOM 244 CD GLU A 17 6.107 -6.016 3.262 1.00 0.00 C ATOM 245 OE1 GLU A 17 5.688 -6.652 4.214 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.220 -6.158 2.783 1.00 0.00 O ATOM 0 H GLU A 17 3.365 -2.704 2.227 1.00 0.00 H new ATOM 0 HA GLU A 17 2.763 -5.431 1.908 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.098 -3.819 4.100 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.895 -5.552 4.268 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.851 -5.315 1.648 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.719 -4.039 2.479 1.00 0.00 H new ATOM 253 N ASN A 18 0.858 -3.876 4.025 1.00 0.00 N ATOM 254 CA ASN A 18 -0.349 -4.016 4.886 1.00 0.00 C ATOM 255 C ASN A 18 -1.583 -4.240 4.009 1.00 0.00 C ATOM 256 O ASN A 18 -2.705 -4.147 4.466 1.00 0.00 O ATOM 257 CB ASN A 18 -0.535 -2.742 5.711 1.00 0.00 C ATOM 258 CG ASN A 18 0.679 -2.543 6.622 1.00 0.00 C ATOM 259 OD1 ASN A 18 1.678 -1.987 6.210 1.00 0.00 O ATOM 260 ND2 ASN A 18 0.634 -2.977 7.852 1.00 0.00 N ATOM 0 H ASN A 18 1.139 -2.914 3.832 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.221 -4.868 5.554 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.653 -1.882 5.051 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.444 -2.812 6.308 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.437 -2.850 8.468 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.204 -3.444 8.198 1.00 0.00 H new ATOM 267 N TYR A 19 -1.386 -4.564 2.760 1.00 0.00 N ATOM 268 CA TYR A 19 -2.542 -4.824 1.865 1.00 0.00 C ATOM 269 C TYR A 19 -2.282 -6.168 1.210 1.00 0.00 C ATOM 270 O TYR A 19 -2.736 -6.454 0.120 1.00 0.00 O ATOM 271 CB TYR A 19 -2.636 -3.733 0.795 1.00 0.00 C ATOM 272 CG TYR A 19 -2.712 -2.359 1.475 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.502 -2.173 2.631 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.994 -1.264 0.954 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.567 -0.915 3.246 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.066 -0.011 1.576 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.850 0.163 2.719 1.00 0.00 C ATOM 278 OH TYR A 19 -2.918 1.398 3.329 1.00 0.00 O ATOM 0 H TYR A 19 -0.470 -4.659 2.322 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.479 -4.826 2.422 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.768 -3.778 0.137 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.517 -3.893 0.173 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.058 -3.003 3.042 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.385 -1.392 0.071 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.173 -0.778 4.130 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.513 0.824 1.170 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.360 2.037 2.838 1.00 0.00 H new ATOM 288 N CYS A 20 -1.519 -6.984 1.878 1.00 0.00 N ATOM 289 CA CYS A 20 -1.168 -8.306 1.332 1.00 0.00 C ATOM 290 C CYS A 20 -1.786 -9.405 2.199 1.00 0.00 C ATOM 291 O CYS A 20 -1.497 -9.518 3.374 1.00 0.00 O ATOM 292 CB CYS A 20 0.350 -8.426 1.345 1.00 0.00 C ATOM 293 SG CYS A 20 1.074 -6.896 0.711 1.00 0.00 S ATOM 0 H CYS A 20 -1.121 -6.780 2.795 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.549 -8.414 0.316 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.703 -8.616 2.359 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.665 -9.272 0.734 1.00 0.00 H new ATOM 366 N GLN B 4 7.599 7.677 -6.083 1.00 0.00 N ATOM 367 CA GLN B 4 6.681 8.605 -6.801 1.00 0.00 C ATOM 368 C GLN B 4 5.232 8.248 -6.464 1.00 0.00 C ATOM 369 O GLN B 4 4.968 7.450 -5.587 1.00 0.00 O ATOM 370 CB GLN B 4 6.902 8.476 -8.311 1.00 0.00 C ATOM 371 CG GLN B 4 7.696 9.684 -8.814 1.00 0.00 C ATOM 372 CD GLN B 4 6.767 10.893 -8.933 1.00 0.00 C ATOM 373 OE1 GLN B 4 6.562 11.649 -7.888 1.00 0.00 O flip ATOM 374 NE2 GLN B 4 6.223 11.155 -9.987 1.00 0.00 N flip ATOM 0 HA GLN B 4 6.884 9.630 -6.492 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.441 7.555 -8.533 1.00 0.00 H new ATOM 0 HB3 GLN B 4 5.943 8.417 -8.826 1.00 0.00 H new ATOM 0 HG2 GLN B 4 8.513 9.906 -8.128 1.00 0.00 H new ATOM 0 HG3 GLN B 4 8.144 9.460 -9.782 1.00 0.00 H new ATOM 0 HE21 GLN B 4 6.383 10.565 -10.804 1.00 0.00 H new ATOM 0 HE22 GLN B 4 5.607 11.965 -10.055 1.00 0.00 H new ATOM 383 N HIS B 5 4.289 8.835 -7.150 1.00 0.00 N ATOM 384 CA HIS B 5 2.860 8.530 -6.862 1.00 0.00 C ATOM 385 C HIS B 5 2.443 7.263 -7.606 1.00 0.00 C ATOM 386 O HIS B 5 2.856 7.017 -8.722 1.00 0.00 O ATOM 387 CB HIS B 5 1.986 9.701 -7.310 1.00 0.00 C ATOM 388 CG HIS B 5 2.358 10.930 -6.527 1.00 0.00 C ATOM 389 ND1 HIS B 5 3.662 11.180 -6.156 1.00 0.00 N ATOM 390 CD2 HIS B 5 1.593 11.960 -6.055 1.00 0.00 C ATOM 391 CE1 HIS B 5 3.655 12.336 -5.479 1.00 0.00 C ATOM 392 NE2 HIS B 5 2.412 12.852 -5.391 1.00 0.00 N ATOM 0 H HIS B 5 4.447 9.512 -7.897 1.00 0.00 H new ATOM 0 HA HIS B 5 2.734 8.374 -5.791 1.00 0.00 H new ATOM 0 HB2 HIS B 5 2.120 9.882 -8.377 1.00 0.00 H new ATOM 0 HB3 HIS B 5 0.933 9.463 -7.156 1.00 0.00 H new ATOM 0 HD2 HIS B 5 0.525 12.060 -6.181 1.00 0.00 H new ATOM 0 HE1 HIS B 5 4.535 12.797 -5.056 1.00 0.00 H new ATOM 0 HE2 HIS B 5 2.135 13.719 -4.931 1.00 0.00 H new ATOM 400 N LEU B 6 1.634 6.451 -6.986 1.00 0.00 N ATOM 401 CA LEU B 6 1.191 5.190 -7.636 1.00 0.00 C ATOM 402 C LEU B 6 -0.331 5.185 -7.737 1.00 0.00 C ATOM 403 O LEU B 6 -1.029 4.959 -6.768 1.00 0.00 O ATOM 404 CB LEU B 6 1.656 3.997 -6.799 1.00 0.00 C ATOM 405 CG LEU B 6 3.184 3.959 -6.762 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.734 3.987 -8.188 1.00 0.00 C ATOM 407 CD2 LEU B 6 3.708 5.173 -5.997 1.00 0.00 C ATOM 0 H LEU B 6 1.259 6.609 -6.051 1.00 0.00 H new ATOM 0 HA LEU B 6 1.621 5.119 -8.635 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.260 4.074 -5.787 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.270 3.070 -7.223 1.00 0.00 H new ATOM 0 HG LEU B 6 3.508 3.045 -6.264 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.823 3.960 -8.158 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.364 3.121 -8.738 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.407 4.900 -8.686 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.797 5.145 -5.971 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.380 6.086 -6.495 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.321 5.156 -4.978 1.00 0.00 H new ATOM 419 N CYS B 7 -0.848 5.439 -8.901 1.00 0.00 N ATOM 420 CA CYS B 7 -2.325 5.459 -9.076 1.00 0.00 C ATOM 421 C CYS B 7 -2.735 4.423 -10.127 1.00 0.00 C ATOM 422 O CYS B 7 -1.965 4.072 -11.000 1.00 0.00 O ATOM 423 CB CYS B 7 -2.767 6.851 -9.532 1.00 0.00 C ATOM 424 SG CYS B 7 -1.778 8.109 -8.685 1.00 0.00 S ATOM 0 H CYS B 7 -0.310 5.635 -9.745 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.803 5.218 -8.127 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.648 6.946 -10.611 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.825 6.998 -9.314 1.00 0.00 H new ATOM 429 N GLY B 8 -3.943 3.936 -10.052 1.00 0.00 N ATOM 430 CA GLY B 8 -4.406 2.926 -11.047 1.00 0.00 C ATOM 431 C GLY B 8 -3.560 1.658 -10.930 1.00 0.00 C ATOM 432 O GLY B 8 -3.270 1.188 -9.845 1.00 0.00 O ATOM 0 H GLY B 8 -4.631 4.194 -9.344 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.457 2.690 -10.877 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.329 3.334 -12.055 1.00 0.00 H new ATOM 436 N SER B 9 -3.154 1.100 -12.038 1.00 0.00 N ATOM 437 CA SER B 9 -2.325 -0.134 -11.986 1.00 0.00 C ATOM 438 C SER B 9 -1.114 0.126 -11.096 1.00 0.00 C ATOM 439 O SER B 9 -0.674 -0.732 -10.356 1.00 0.00 O ATOM 440 CB SER B 9 -1.855 -0.499 -13.393 1.00 0.00 C ATOM 441 OG SER B 9 -2.316 0.481 -14.312 1.00 0.00 O ATOM 0 H SER B 9 -3.361 1.446 -12.975 1.00 0.00 H new ATOM 0 HA SER B 9 -2.914 -0.958 -11.583 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.767 -0.557 -13.421 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.234 -1.482 -13.672 1.00 0.00 H new ATOM 0 HG SER B 9 -2.014 0.250 -15.215 1.00 0.00 H new ATOM 447 N ASP B 10 -0.576 1.313 -11.154 1.00 0.00 N ATOM 448 CA ASP B 10 0.601 1.631 -10.302 1.00 0.00 C ATOM 449 C ASP B 10 0.302 1.181 -8.873 1.00 0.00 C ATOM 450 O ASP B 10 1.181 0.765 -8.144 1.00 0.00 O ATOM 451 CB ASP B 10 0.859 3.140 -10.322 1.00 0.00 C ATOM 452 CG ASP B 10 0.906 3.629 -11.771 1.00 0.00 C ATOM 453 OD1 ASP B 10 -0.015 3.324 -12.510 1.00 0.00 O ATOM 454 OD2 ASP B 10 1.864 4.301 -12.118 1.00 0.00 O ATOM 0 H ASP B 10 -0.900 2.073 -11.752 1.00 0.00 H new ATOM 0 HA ASP B 10 1.484 1.116 -10.679 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.073 3.662 -9.776 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.800 3.366 -9.820 1.00 0.00 H new ATOM 459 N LEU B 11 -0.938 1.253 -8.472 1.00 0.00 N ATOM 460 CA LEU B 11 -1.301 0.819 -7.097 1.00 0.00 C ATOM 461 C LEU B 11 -1.220 -0.705 -7.018 1.00 0.00 C ATOM 462 O LEU B 11 -0.780 -1.261 -6.033 1.00 0.00 O ATOM 463 CB LEU B 11 -2.731 1.261 -6.774 1.00 0.00 C ATOM 464 CG LEU B 11 -2.725 2.680 -6.204 1.00 0.00 C ATOM 465 CD1 LEU B 11 -4.144 3.058 -5.778 1.00 0.00 C ATOM 466 CD2 LEU B 11 -1.797 2.741 -4.988 1.00 0.00 C ATOM 0 H LEU B 11 -1.714 1.594 -9.039 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.613 1.269 -6.382 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -3.344 1.225 -7.675 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.179 0.574 -6.056 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.371 3.376 -6.965 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -4.144 4.069 -5.371 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -4.807 3.014 -6.642 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -4.493 2.360 -5.017 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.794 3.753 -4.583 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.150 2.046 -4.226 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.786 2.467 -5.288 1.00 0.00 H new ATOM 478 N VAL B 12 -1.643 -1.389 -8.048 1.00 0.00 N ATOM 479 CA VAL B 12 -1.587 -2.876 -8.017 1.00 0.00 C ATOM 480 C VAL B 12 -0.169 -3.336 -8.378 1.00 0.00 C ATOM 481 O VAL B 12 0.328 -4.314 -7.853 1.00 0.00 O ATOM 482 CB VAL B 12 -2.632 -3.447 -8.997 1.00 0.00 C ATOM 483 CG1 VAL B 12 -1.973 -3.926 -10.295 1.00 0.00 C ATOM 484 CG2 VAL B 12 -3.348 -4.626 -8.336 1.00 0.00 C ATOM 0 H VAL B 12 -2.022 -0.984 -8.904 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.821 -3.244 -7.018 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.341 -2.656 -9.242 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -2.735 -4.323 -10.965 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.467 -3.089 -10.776 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.247 -4.707 -10.068 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.088 -5.034 -9.024 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.621 -5.399 -8.085 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.845 -4.287 -7.427 1.00 0.00 H new ATOM 494 N GLU B 13 0.492 -2.636 -9.262 1.00 0.00 N ATOM 495 CA GLU B 13 1.877 -3.037 -9.636 1.00 0.00 C ATOM 496 C GLU B 13 2.776 -2.891 -8.415 1.00 0.00 C ATOM 497 O GLU B 13 3.566 -3.759 -8.097 1.00 0.00 O ATOM 498 CB GLU B 13 2.389 -2.141 -10.764 1.00 0.00 C ATOM 499 CG GLU B 13 1.944 -2.712 -12.112 1.00 0.00 C ATOM 500 CD GLU B 13 2.783 -2.093 -13.231 1.00 0.00 C ATOM 501 OE1 GLU B 13 2.588 -0.922 -13.513 1.00 0.00 O ATOM 502 OE2 GLU B 13 3.606 -2.800 -13.789 1.00 0.00 O ATOM 0 H GLU B 13 0.134 -1.808 -9.738 1.00 0.00 H new ATOM 0 HA GLU B 13 1.882 -4.072 -9.979 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.005 -1.128 -10.641 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.476 -2.076 -10.726 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.058 -3.796 -12.115 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.887 -2.502 -12.277 1.00 0.00 H new ATOM 509 N ALA B 14 2.644 -1.803 -7.717 1.00 0.00 N ATOM 510 CA ALA B 14 3.470 -1.595 -6.497 1.00 0.00 C ATOM 511 C ALA B 14 3.133 -2.700 -5.500 1.00 0.00 C ATOM 512 O ALA B 14 4.003 -3.357 -4.964 1.00 0.00 O ATOM 513 CB ALA B 14 3.143 -0.230 -5.885 1.00 0.00 C ATOM 0 H ALA B 14 1.998 -1.045 -7.938 1.00 0.00 H new ATOM 0 HA ALA B 14 4.531 -1.624 -6.747 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.748 -0.078 -4.991 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.361 0.555 -6.609 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.087 -0.194 -5.618 1.00 0.00 H new ATOM 519 N LEU B 15 1.869 -2.918 -5.263 1.00 0.00 N ATOM 520 CA LEU B 15 1.457 -3.989 -4.321 1.00 0.00 C ATOM 521 C LEU B 15 1.951 -5.333 -4.854 1.00 0.00 C ATOM 522 O LEU B 15 2.173 -6.269 -4.111 1.00 0.00 O ATOM 523 CB LEU B 15 -0.068 -4.009 -4.222 1.00 0.00 C ATOM 524 CG LEU B 15 -0.512 -3.142 -3.045 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.109 -1.832 -3.560 1.00 0.00 C ATOM 526 CD2 LEU B 15 -1.566 -3.892 -2.238 1.00 0.00 C ATOM 0 H LEU B 15 1.101 -2.396 -5.685 1.00 0.00 H new ATOM 0 HA LEU B 15 1.883 -3.805 -3.335 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.508 -3.638 -5.148 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.421 -5.031 -4.088 1.00 0.00 H new ATOM 0 HG LEU B 15 0.350 -2.921 -2.415 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.423 -1.219 -2.716 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.359 -1.294 -4.140 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.970 -2.048 -4.192 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.886 -3.277 -1.397 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.424 -4.111 -2.874 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.143 -4.825 -1.865 1.00 0.00 H new ATOM 538 N TYR B 16 2.126 -5.430 -6.143 1.00 0.00 N ATOM 539 CA TYR B 16 2.607 -6.705 -6.742 1.00 0.00 C ATOM 540 C TYR B 16 4.029 -6.995 -6.256 1.00 0.00 C ATOM 541 O TYR B 16 4.441 -8.133 -6.157 1.00 0.00 O ATOM 542 CB TYR B 16 2.609 -6.575 -8.268 1.00 0.00 C ATOM 543 CG TYR B 16 1.570 -7.536 -8.860 1.00 0.00 C ATOM 544 CD1 TYR B 16 0.191 -7.235 -8.790 1.00 0.00 C ATOM 545 CD2 TYR B 16 1.975 -8.737 -9.480 1.00 0.00 C ATOM 546 CE1 TYR B 16 -0.752 -8.117 -9.332 1.00 0.00 C ATOM 547 CE2 TYR B 16 1.022 -9.611 -10.018 1.00 0.00 C ATOM 548 CZ TYR B 16 -0.337 -9.301 -9.945 1.00 0.00 C ATOM 549 OH TYR B 16 -1.271 -10.167 -10.477 1.00 0.00 O ATOM 0 H TYR B 16 1.955 -4.677 -6.810 1.00 0.00 H new ATOM 0 HA TYR B 16 1.949 -7.520 -6.442 1.00 0.00 H new ATOM 0 HB2 TYR B 16 2.379 -5.550 -8.557 1.00 0.00 H new ATOM 0 HB3 TYR B 16 3.599 -6.803 -8.663 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -0.137 -6.321 -8.317 1.00 0.00 H new ATOM 0 HD2 TYR B 16 3.025 -8.983 -9.540 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -1.804 -7.881 -9.276 1.00 0.00 H new ATOM 0 HE2 TYR B 16 1.340 -10.528 -10.491 1.00 0.00 H new ATOM 0 HH TYR B 16 -0.814 -10.942 -10.867 1.00 0.00 H new ATOM 559 N LEU B 17 4.782 -5.972 -5.954 1.00 0.00 N ATOM 560 CA LEU B 17 6.177 -6.192 -5.478 1.00 0.00 C ATOM 561 C LEU B 17 6.220 -6.108 -3.951 1.00 0.00 C ATOM 562 O LEU B 17 7.227 -6.396 -3.333 1.00 0.00 O ATOM 563 CB LEU B 17 7.093 -5.119 -6.072 1.00 0.00 C ATOM 564 CG LEU B 17 6.785 -4.951 -7.560 1.00 0.00 C ATOM 565 CD1 LEU B 17 7.222 -3.557 -8.017 1.00 0.00 C ATOM 566 CD2 LEU B 17 7.544 -6.011 -8.361 1.00 0.00 C ATOM 0 H LEU B 17 4.492 -4.996 -6.016 1.00 0.00 H new ATOM 0 HA LEU B 17 6.515 -7.178 -5.795 1.00 0.00 H new ATOM 0 HB2 LEU B 17 6.948 -4.173 -5.551 1.00 0.00 H new ATOM 0 HB3 LEU B 17 8.137 -5.401 -5.936 1.00 0.00 H new ATOM 0 HG LEU B 17 5.714 -5.069 -7.725 1.00 0.00 H new ATOM 0 HD11 LEU B 17 7.003 -3.437 -9.078 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.682 -2.801 -7.447 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.293 -3.439 -7.852 1.00 0.00 H new ATOM 0 HD21 LEU B 17 7.325 -5.892 -9.422 1.00 0.00 H new ATOM 0 HD22 LEU B 17 8.615 -5.894 -8.196 1.00 0.00 H new ATOM 0 HD23 LEU B 17 7.234 -7.004 -8.036 1.00 0.00 H new ATOM 578 N VAL B 18 5.139 -5.717 -3.334 1.00 0.00 N ATOM 579 CA VAL B 18 5.128 -5.617 -1.847 1.00 0.00 C ATOM 580 C VAL B 18 4.547 -6.901 -1.257 1.00 0.00 C ATOM 581 O VAL B 18 4.936 -7.348 -0.196 1.00 0.00 O ATOM 582 CB VAL B 18 4.278 -4.413 -1.419 1.00 0.00 C ATOM 583 CG1 VAL B 18 4.485 -3.266 -2.408 1.00 0.00 C ATOM 584 CG2 VAL B 18 2.795 -4.796 -1.400 1.00 0.00 C ATOM 0 H VAL B 18 4.265 -5.463 -3.794 1.00 0.00 H new ATOM 0 HA VAL B 18 6.146 -5.482 -1.482 1.00 0.00 H new ATOM 0 HB VAL B 18 4.583 -4.102 -0.420 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.881 -2.411 -2.105 1.00 0.00 H new ATOM 0 HG12 VAL B 18 5.537 -2.982 -2.420 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.184 -3.587 -3.405 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.201 -3.935 -1.095 1.00 0.00 H new ATOM 0 HG22 VAL B 18 2.489 -5.114 -2.397 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.639 -5.612 -0.695 1.00 0.00 H new ATOM 594 N CYS B 19 3.611 -7.488 -1.941 1.00 0.00 N ATOM 595 CA CYS B 19 2.984 -8.738 -1.435 1.00 0.00 C ATOM 596 C CYS B 19 3.595 -9.943 -2.153 1.00 0.00 C ATOM 597 O CYS B 19 3.343 -11.079 -1.803 1.00 0.00 O ATOM 598 CB CYS B 19 1.479 -8.687 -1.699 1.00 0.00 C ATOM 599 SG CYS B 19 0.848 -7.039 -1.293 1.00 0.00 S ATOM 0 H CYS B 19 3.250 -7.155 -2.835 1.00 0.00 H new ATOM 0 HA CYS B 19 3.162 -8.832 -0.364 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.275 -8.919 -2.744 1.00 0.00 H new ATOM 0 HB3 CYS B 19 0.968 -9.441 -1.100 1.00 0.00 H new ATOM 604 N GLY B 20 4.399 -9.706 -3.154 1.00 0.00 N ATOM 605 CA GLY B 20 5.030 -10.839 -3.889 1.00 0.00 C ATOM 606 C GLY B 20 4.120 -11.282 -5.036 1.00 0.00 C ATOM 607 O GLY B 20 4.580 -11.738 -6.065 1.00 0.00 O ATOM 0 H GLY B 20 4.646 -8.777 -3.494 1.00 0.00 H new ATOM 0 HA2 GLY B 20 6.001 -10.535 -4.279 1.00 0.00 H new ATOM 0 HA3 GLY B 20 5.206 -11.673 -3.209 1.00 0.00 H new ATOM 626 N ARG B 22 1.059 -12.988 -4.167 1.00 0.00 N ATOM 627 CA ARG B 22 0.177 -14.038 -3.595 1.00 0.00 C ATOM 628 C ARG B 22 -0.621 -13.455 -2.428 1.00 0.00 C ATOM 629 O ARG B 22 -0.403 -13.795 -1.282 1.00 0.00 O ATOM 630 CB ARG B 22 1.031 -15.200 -3.096 1.00 0.00 C ATOM 631 CG ARG B 22 0.274 -16.504 -3.322 1.00 0.00 C ATOM 632 CD ARG B 22 1.190 -17.690 -3.017 1.00 0.00 C ATOM 633 NE ARG B 22 0.598 -18.505 -1.918 1.00 0.00 N ATOM 634 CZ ARG B 22 1.373 -19.062 -1.027 1.00 0.00 C ATOM 635 NH1 ARG B 22 1.774 -18.378 0.008 1.00 0.00 N ATOM 636 NH2 ARG B 22 1.746 -20.305 -1.174 1.00 0.00 N ATOM 0 HA ARG B 22 -0.510 -14.393 -4.363 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.984 -15.221 -3.625 1.00 0.00 H new ATOM 0 HB3 ARG B 22 1.257 -15.074 -2.037 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -0.608 -16.539 -2.683 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -0.077 -16.558 -4.353 1.00 0.00 H new ATOM 0 HD2 ARG B 22 1.319 -18.302 -3.909 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.179 -17.335 -2.728 1.00 0.00 H new ATOM 0 HE ARG B 22 -0.413 -18.628 -1.862 1.00 0.00 H new ATOM 0 HH11 ARG B 22 1.482 -17.407 0.122 1.00 0.00 H new ATOM 0 HH12 ARG B 22 2.379 -18.814 0.704 1.00 0.00 H new ATOM 0 HH21 ARG B 22 1.432 -20.839 -1.984 1.00 0.00 H new ATOM 0 HH22 ARG B 22 2.351 -20.741 -0.479 1.00 0.00 H new ATOM 650 N GLY B 23 -1.546 -12.585 -2.711 1.00 0.00 N ATOM 651 CA GLY B 23 -2.362 -11.981 -1.619 1.00 0.00 C ATOM 652 C GLY B 23 -2.292 -10.456 -1.703 1.00 0.00 C ATOM 653 O GLY B 23 -1.328 -9.845 -1.285 1.00 0.00 O ATOM 0 H GLY B 23 -1.775 -12.264 -3.652 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.397 -12.312 -1.701 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -1.995 -12.318 -0.649 1.00 0.00 H new ATOM 657 N PHE B 24 -3.310 -9.834 -2.233 1.00 0.00 N ATOM 658 CA PHE B 24 -3.308 -8.351 -2.339 1.00 0.00 C ATOM 659 C PHE B 24 -4.660 -7.888 -2.889 1.00 0.00 C ATOM 660 O PHE B 24 -5.587 -8.661 -3.014 1.00 0.00 O ATOM 661 CB PHE B 24 -2.170 -7.902 -3.268 1.00 0.00 C ATOM 662 CG PHE B 24 -2.586 -8.035 -4.718 1.00 0.00 C ATOM 663 CD1 PHE B 24 -3.439 -9.075 -5.112 1.00 0.00 C ATOM 664 CD2 PHE B 24 -2.115 -7.118 -5.669 1.00 0.00 C ATOM 665 CE1 PHE B 24 -3.822 -9.197 -6.454 1.00 0.00 C ATOM 666 CE2 PHE B 24 -2.499 -7.241 -7.011 1.00 0.00 C ATOM 667 CZ PHE B 24 -3.352 -8.280 -7.404 1.00 0.00 C ATOM 0 H PHE B 24 -4.145 -10.293 -2.598 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.150 -7.907 -1.356 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.904 -6.867 -3.053 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.281 -8.505 -3.082 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.801 -9.783 -4.381 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -1.456 -6.317 -5.367 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.480 -9.998 -6.757 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -2.137 -6.534 -7.743 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.647 -8.375 -8.439 1.00 0.00 H new ATOM 677 N PHE B 25 -4.778 -6.634 -3.218 1.00 0.00 N ATOM 678 CA PHE B 25 -6.071 -6.130 -3.760 1.00 0.00 C ATOM 679 C PHE B 25 -5.870 -4.741 -4.370 1.00 0.00 C ATOM 680 O PHE B 25 -6.249 -4.492 -5.497 1.00 0.00 O ATOM 681 CB PHE B 25 -7.099 -6.047 -2.630 1.00 0.00 C ATOM 682 CG PHE B 25 -8.023 -7.271 -2.702 1.00 0.00 C ATOM 683 CD1 PHE B 25 -8.912 -7.436 -3.787 1.00 0.00 C ATOM 684 CD2 PHE B 25 -7.993 -8.253 -1.688 1.00 0.00 C ATOM 685 CE1 PHE B 25 -9.751 -8.556 -3.848 1.00 0.00 C ATOM 686 CE2 PHE B 25 -8.835 -9.369 -1.761 1.00 0.00 C ATOM 687 CZ PHE B 25 -9.713 -9.520 -2.837 1.00 0.00 C ATOM 0 H PHE B 25 -4.038 -5.937 -3.136 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.429 -6.813 -4.530 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.595 -6.013 -1.664 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.682 -5.130 -2.718 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.945 -6.696 -4.573 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.318 -8.143 -0.852 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.430 -8.675 -4.680 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.806 -10.117 -0.982 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.362 -10.382 -2.888 1.00 0.00 H new ATOM 697 N TYR B 26 -5.286 -3.833 -3.632 1.00 0.00 N ATOM 698 CA TYR B 26 -5.066 -2.457 -4.169 1.00 0.00 C ATOM 699 C TYR B 26 -6.375 -1.650 -4.084 1.00 0.00 C ATOM 700 O TYR B 26 -6.381 -0.447 -4.254 1.00 0.00 O ATOM 701 CB TYR B 26 -4.535 -2.560 -5.618 1.00 0.00 C ATOM 702 CG TYR B 26 -5.484 -1.867 -6.605 1.00 0.00 C ATOM 703 CD1 TYR B 26 -5.551 -0.459 -6.657 1.00 0.00 C ATOM 704 CD2 TYR B 26 -6.303 -2.624 -7.465 1.00 0.00 C ATOM 705 CE1 TYR B 26 -6.417 0.173 -7.552 1.00 0.00 C ATOM 706 CE2 TYR B 26 -7.169 -1.983 -8.357 1.00 0.00 C ATOM 707 CZ TYR B 26 -7.225 -0.587 -8.403 1.00 0.00 C ATOM 708 OH TYR B 26 -8.080 0.041 -9.286 1.00 0.00 O ATOM 0 H TYR B 26 -4.952 -3.985 -2.680 1.00 0.00 H new ATOM 0 HA TYR B 26 -4.321 -1.928 -3.574 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -3.546 -2.105 -5.679 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -4.421 -3.609 -5.893 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.930 0.133 -6.002 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.262 -3.703 -7.436 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.463 1.251 -7.587 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.797 -2.569 -9.012 1.00 0.00 H new ATOM 0 HH TYR B 26 -8.568 -0.633 -9.804 1.00 0.00 H new