USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 338 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: B 4 GLN : amide:sc= 0.916 K(o=2,f=-1.8) USER MOD Set 1.2: B 10 HIS : no HE2:sc= 1.08 K(o=2,f=-6!) USER MOD Set 2.1: A 18 ASN : amide:sc= 0.0865 K(o=0.079,f=-1.3) USER MOD Set 2.2: A 21 ASN : amide:sc=-0.00721 K(o=0.079,f=-1.2) USER MOD Set 3.1: A 5 GLN : amide:sc= -0.256 K(o=0.27,f=-1.3) USER MOD Set 3.2: A 15 GLN : amide:sc= 0.53 K(o=0.27,f=-1.6) USER MOD Single : A 8 THR OG1 : rot -35:sc= 0.0332 USER MOD Single : A 9 SER OG : rot 180:sc= 0.173 USER MOD Single : A 12 SER OG : rot -170:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 24:sc= 0.926 USER MOD Single : B 1 PHE N :NH3+ -107:sc= 0.143 (180deg=0) USER MOD Single : B 3 ASN : amide:sc=-0.00667 K(o=-0.0067,f=-1.3!) USER MOD Single : B 5 HIS : no HD1:sc= -2.78 K(o=-2.8,f=-7.4!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.00431 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 29 N VAL A 3 1.909 2.156 -5.295 1.00 25.00 N ATOM 30 CA VAL A 3 2.963 2.027 -6.298 1.00 25.00 C ATOM 31 C VAL A 3 3.277 0.553 -6.568 1.00 25.00 C ATOM 32 O VAL A 3 3.572 0.177 -7.692 1.00 25.00 O ATOM 33 CB VAL A 3 4.231 2.846 -5.878 1.00 25.00 C ATOM 34 CG1 VAL A 3 4.861 2.296 -4.585 1.00 25.00 C ATOM 35 CG2 VAL A 3 5.259 2.890 -7.014 1.00 25.00 C ATOM 0 HA VAL A 3 2.610 2.452 -7.238 1.00 25.00 H new ATOM 0 HB VAL A 3 3.907 3.867 -5.675 1.00 25.00 H new ATOM 0 HG11 VAL A 3 5.738 2.890 -4.326 1.00 25.00 H new ATOM 0 HG12 VAL A 3 4.134 2.350 -3.775 1.00 25.00 H new ATOM 0 HG13 VAL A 3 5.158 1.258 -4.738 1.00 25.00 H new ATOM 0 HG21 VAL A 3 6.129 3.465 -6.696 1.00 25.00 H new ATOM 0 HG22 VAL A 3 5.567 1.875 -7.266 1.00 25.00 H new ATOM 0 HG23 VAL A 3 4.813 3.362 -7.890 1.00 25.00 H new ATOM 45 N GLU A 4 3.136 -0.299 -5.560 1.00 25.00 N ATOM 46 CA GLU A 4 3.370 -1.729 -5.749 1.00 25.00 C ATOM 47 C GLU A 4 2.331 -2.296 -6.694 1.00 25.00 C ATOM 48 O GLU A 4 2.664 -3.068 -7.579 1.00 25.00 O ATOM 49 CB GLU A 4 3.293 -2.475 -4.419 1.00 25.00 C ATOM 50 CG GLU A 4 4.556 -2.363 -3.596 1.00 25.00 C ATOM 51 CD GLU A 4 4.321 -2.685 -2.150 1.00 25.00 C ATOM 52 OE1 GLU A 4 3.518 -2.100 -1.456 1.00 25.00 O ATOM 53 OE2 GLU A 4 5.048 -3.649 -1.712 1.00 25.00 O ATOM 0 H GLU A 4 2.864 -0.032 -4.614 1.00 25.00 H new ATOM 0 HA GLU A 4 4.368 -1.858 -6.168 1.00 25.00 H new ATOM 0 HB2 GLU A 4 2.455 -2.086 -3.840 1.00 25.00 H new ATOM 0 HB3 GLU A 4 3.086 -3.528 -4.612 1.00 25.00 H new ATOM 0 HG2 GLU A 4 5.311 -3.038 -3.999 1.00 25.00 H new ATOM 0 HG3 GLU A 4 4.955 -1.352 -3.681 1.00 25.00 H new ATOM 61 N GLN A 5 1.079 -1.889 -6.518 1.00 25.00 N ATOM 62 CA GLN A 5 -0.009 -2.380 -7.362 1.00 25.00 C ATOM 63 C GLN A 5 0.283 -2.076 -8.826 1.00 25.00 C ATOM 64 O GLN A 5 0.118 -2.931 -9.681 1.00 25.00 O ATOM 65 CB GLN A 5 -1.337 -1.720 -6.964 1.00 25.00 C ATOM 66 CG GLN A 5 -2.556 -2.283 -7.720 1.00 25.00 C ATOM 67 CD GLN A 5 -3.831 -1.474 -7.511 1.00 25.00 C ATOM 68 OE1 GLN A 5 -4.810 -1.682 -8.204 1.00 25.00 O ATOM 69 NE2 GLN A 5 -3.814 -0.548 -6.587 1.00 25.00 N ATOM 0 H GLN A 5 0.791 -1.223 -5.802 1.00 25.00 H new ATOM 0 HA GLN A 5 -0.088 -3.458 -7.223 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -1.492 -1.851 -5.893 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -1.270 -0.648 -7.147 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -2.328 -2.317 -8.785 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -2.730 -3.310 -7.398 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -2.975 -0.403 -6.026 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -4.640 0.029 -6.428 1.00 25.00 H new ATOM 78 N CYS A 6 0.727 -0.862 -9.110 1.00 25.00 N ATOM 79 CA CYS A 6 0.963 -0.462 -10.493 1.00 25.00 C ATOM 80 C CYS A 6 2.237 -1.084 -11.057 1.00 25.00 C ATOM 81 O CYS A 6 2.337 -1.311 -12.257 1.00 25.00 O ATOM 82 CB CYS A 6 1.034 1.065 -10.603 1.00 25.00 C ATOM 83 SG CYS A 6 -0.392 1.964 -9.886 1.00 25.00 S ATOM 0 H CYS A 6 0.930 -0.144 -8.415 1.00 25.00 H new ATOM 0 HA CYS A 6 0.124 -0.829 -11.084 1.00 25.00 H new ATOM 0 HB2 CYS A 6 1.944 1.407 -10.110 1.00 25.00 H new ATOM 0 HB3 CYS A 6 1.121 1.334 -11.656 1.00 25.00 H new ATOM 88 N CYS A 7 3.204 -1.370 -10.200 1.00 25.00 N ATOM 89 CA CYS A 7 4.445 -1.987 -10.647 1.00 25.00 C ATOM 90 C CYS A 7 4.249 -3.461 -10.991 1.00 25.00 C ATOM 91 O CYS A 7 4.657 -3.912 -12.057 1.00 25.00 O ATOM 92 CB CYS A 7 5.520 -1.888 -9.560 1.00 25.00 C ATOM 93 SG CYS A 7 6.294 -0.242 -9.425 1.00 25.00 S ATOM 0 H CYS A 7 3.156 -1.187 -9.198 1.00 25.00 H new ATOM 0 HA CYS A 7 4.760 -1.448 -11.540 1.00 25.00 H new ATOM 0 HB2 CYS A 7 5.075 -2.148 -8.600 1.00 25.00 H new ATOM 0 HB3 CYS A 7 6.295 -2.627 -9.763 1.00 25.00 H new ATOM 98 N THR A 8 3.693 -4.221 -10.056 1.00 25.00 N ATOM 99 CA THR A 8 3.606 -5.677 -10.205 1.00 25.00 C ATOM 100 C THR A 8 2.347 -6.136 -10.935 1.00 25.00 C ATOM 101 O THR A 8 2.281 -7.259 -11.425 1.00 25.00 O ATOM 102 CB THR A 8 3.717 -6.378 -8.821 1.00 25.00 C ATOM 103 OG1 THR A 8 4.050 -7.754 -9.010 1.00 25.00 O ATOM 104 CG2 THR A 8 2.426 -6.301 -8.016 1.00 25.00 C ATOM 0 H THR A 8 3.296 -3.860 -9.189 1.00 25.00 H new ATOM 0 HA THR A 8 4.450 -5.971 -10.829 1.00 25.00 H new ATOM 0 HB THR A 8 4.493 -5.855 -8.262 1.00 25.00 H new ATOM 0 HG1 THR A 8 3.618 -8.086 -9.824 1.00 25.00 H new ATOM 0 HG21 THR A 8 2.563 -6.807 -7.060 1.00 25.00 H new ATOM 0 HG22 THR A 8 2.168 -5.257 -7.841 1.00 25.00 H new ATOM 0 HG23 THR A 8 1.622 -6.785 -8.571 1.00 25.00 H new ATOM 112 N SER A 9 1.357 -5.262 -11.038 1.00 25.00 N ATOM 113 CA SER A 9 0.119 -5.582 -11.734 1.00 25.00 C ATOM 114 C SER A 9 -0.322 -4.332 -12.482 1.00 25.00 C ATOM 115 O SER A 9 0.486 -3.438 -12.690 1.00 25.00 O ATOM 116 CB SER A 9 -0.955 -6.060 -10.752 1.00 25.00 C ATOM 117 OG SER A 9 -2.040 -6.660 -11.446 1.00 25.00 O ATOM 0 H SER A 9 1.387 -4.321 -10.646 1.00 25.00 H new ATOM 0 HA SER A 9 0.277 -6.399 -12.438 1.00 25.00 H new ATOM 0 HB2 SER A 9 -0.523 -6.777 -10.054 1.00 25.00 H new ATOM 0 HB3 SER A 9 -1.316 -5.218 -10.162 1.00 25.00 H new ATOM 0 HG SER A 9 -2.715 -6.960 -10.802 1.00 25.00 H new ATOM 123 N ILE A 10 -1.538 -4.303 -12.997 1.00 25.00 N ATOM 124 CA ILE A 10 -1.991 -3.167 -13.800 1.00 25.00 C ATOM 125 C ILE A 10 -2.993 -2.347 -13.003 1.00 25.00 C ATOM 126 O ILE A 10 -4.080 -2.815 -12.679 1.00 25.00 O ATOM 127 CB ILE A 10 -2.630 -3.626 -15.147 1.00 25.00 C ATOM 128 CG1 ILE A 10 -1.575 -4.308 -16.036 1.00 25.00 C ATOM 129 CG2 ILE A 10 -3.172 -2.424 -15.926 1.00 25.00 C ATOM 130 CD1 ILE A 10 -1.814 -5.784 -16.310 1.00 25.00 C ATOM 0 H ILE A 10 -2.229 -5.044 -12.879 1.00 25.00 H new ATOM 0 HA ILE A 10 -1.120 -2.557 -14.040 1.00 25.00 H new ATOM 0 HB ILE A 10 -3.437 -4.318 -14.905 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -1.531 -3.781 -16.989 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -0.599 -4.196 -15.564 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -3.613 -2.766 -16.862 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -3.931 -1.917 -15.331 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -2.357 -1.732 -16.140 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -1.016 -6.170 -16.944 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -1.826 -6.332 -15.368 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -2.772 -5.910 -16.815 1.00 25.00 H new ATOM 142 N CYS A 11 -2.626 -1.109 -12.714 1.00 25.00 N ATOM 143 CA CYS A 11 -3.547 -0.177 -12.080 1.00 25.00 C ATOM 144 C CYS A 11 -4.533 0.295 -13.135 1.00 25.00 C ATOM 145 O CYS A 11 -4.135 0.726 -14.219 1.00 25.00 O ATOM 146 CB CYS A 11 -2.797 1.031 -11.521 1.00 25.00 C ATOM 147 SG CYS A 11 -1.968 0.680 -9.944 1.00 25.00 S ATOM 0 H CYS A 11 -1.700 -0.726 -12.907 1.00 25.00 H new ATOM 0 HA CYS A 11 -4.059 -0.674 -11.256 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -2.056 1.361 -12.249 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -3.497 1.855 -11.382 1.00 25.00 H new ATOM 152 N SER A 12 -5.813 0.244 -12.808 1.00 25.00 N ATOM 153 CA SER A 12 -6.840 0.775 -13.691 1.00 25.00 C ATOM 154 C SER A 12 -6.761 2.292 -13.598 1.00 25.00 C ATOM 155 O SER A 12 -6.136 2.829 -12.681 1.00 25.00 O ATOM 156 CB SER A 12 -8.219 0.291 -13.244 1.00 25.00 C ATOM 157 OG SER A 12 -8.499 0.733 -11.926 1.00 25.00 O ATOM 0 H SER A 12 -6.166 -0.158 -11.940 1.00 25.00 H new ATOM 0 HA SER A 12 -6.686 0.439 -14.716 1.00 25.00 H new ATOM 0 HB2 SER A 12 -8.981 0.664 -13.928 1.00 25.00 H new ATOM 0 HB3 SER A 12 -8.259 -0.797 -13.285 1.00 25.00 H new ATOM 0 HG SER A 12 -9.308 0.288 -11.597 1.00 25.00 H new ATOM 163 N LEU A 13 -7.413 2.994 -14.514 1.00 25.00 N ATOM 164 CA LEU A 13 -7.397 4.455 -14.490 1.00 25.00 C ATOM 165 C LEU A 13 -7.958 4.996 -13.170 1.00 25.00 C ATOM 166 O LEU A 13 -7.489 5.999 -12.671 1.00 25.00 O ATOM 167 CB LEU A 13 -8.161 5.024 -15.695 1.00 25.00 C ATOM 168 CG LEU A 13 -9.685 4.817 -15.751 1.00 25.00 C ATOM 169 CD1 LEU A 13 -10.420 6.056 -15.247 1.00 25.00 C ATOM 170 CD2 LEU A 13 -10.117 4.504 -17.179 1.00 25.00 C ATOM 0 H LEU A 13 -7.954 2.585 -15.275 1.00 25.00 H new ATOM 0 HA LEU A 13 -6.360 4.783 -14.561 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -7.968 6.096 -15.736 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -7.732 4.589 -16.598 1.00 25.00 H new ATOM 0 HG LEU A 13 -9.940 3.977 -15.105 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -11.496 5.886 -15.296 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -10.131 6.256 -14.215 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -10.159 6.912 -15.869 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -11.197 4.359 -17.209 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -9.844 5.333 -17.832 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -9.619 3.596 -17.519 1.00 25.00 H new ATOM 182 N TYR A 14 -8.904 4.289 -12.572 1.00 25.00 N ATOM 183 CA TYR A 14 -9.495 4.714 -11.304 1.00 25.00 C ATOM 184 C TYR A 14 -8.469 4.696 -10.175 1.00 25.00 C ATOM 185 O TYR A 14 -8.433 5.582 -9.331 1.00 25.00 O ATOM 186 CB TYR A 14 -10.652 3.786 -10.951 1.00 25.00 C ATOM 187 CG TYR A 14 -11.553 3.501 -12.129 1.00 25.00 C ATOM 188 CD1 TYR A 14 -12.391 4.502 -12.661 1.00 25.00 C ATOM 189 CD2 TYR A 14 -11.567 2.224 -12.729 1.00 25.00 C ATOM 190 CE1 TYR A 14 -13.227 4.233 -13.777 1.00 25.00 C ATOM 191 CE2 TYR A 14 -12.402 1.954 -13.847 1.00 25.00 C ATOM 192 CZ TYR A 14 -13.220 2.967 -14.362 1.00 25.00 C ATOM 193 OH TYR A 14 -14.020 2.715 -15.446 1.00 25.00 O ATOM 0 H TYR A 14 -9.282 3.417 -12.941 1.00 25.00 H new ATOM 0 HA TYR A 14 -9.852 5.737 -11.421 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -10.254 2.846 -10.568 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -11.240 4.234 -10.150 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -12.397 5.485 -12.214 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -10.935 1.442 -12.334 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -13.867 5.008 -14.172 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -12.406 0.972 -14.297 1.00 25.00 H new ATOM 0 HH TYR A 14 -13.897 1.787 -15.735 1.00 25.00 H new ATOM 203 N GLN A 15 -7.605 3.694 -10.187 1.00 25.00 N ATOM 204 CA GLN A 15 -6.543 3.593 -9.192 1.00 25.00 C ATOM 205 C GLN A 15 -5.527 4.698 -9.437 1.00 25.00 C ATOM 206 O GLN A 15 -5.031 5.317 -8.508 1.00 25.00 O ATOM 207 CB GLN A 15 -5.861 2.227 -9.290 1.00 25.00 C ATOM 208 CG GLN A 15 -6.761 1.067 -8.890 1.00 25.00 C ATOM 209 CD GLN A 15 -7.062 1.064 -7.402 1.00 25.00 C ATOM 210 OE1 GLN A 15 -6.174 1.235 -6.578 1.00 25.00 O ATOM 211 NE2 GLN A 15 -8.309 0.888 -7.056 1.00 25.00 N ATOM 0 H GLN A 15 -7.616 2.939 -10.872 1.00 25.00 H new ATOM 0 HA GLN A 15 -6.967 3.700 -8.194 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -5.518 2.074 -10.313 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -4.976 2.226 -8.654 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -7.695 1.125 -9.448 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -6.283 0.127 -9.165 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -9.022 0.748 -7.772 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -8.570 0.890 -6.070 1.00 25.00 H new ATOM 220 N LEU A 16 -5.245 4.961 -10.704 1.00 25.00 N ATOM 221 CA LEU A 16 -4.301 6.007 -11.086 1.00 25.00 C ATOM 222 C LEU A 16 -4.786 7.405 -10.683 1.00 25.00 C ATOM 223 O LEU A 16 -3.981 8.235 -10.290 1.00 25.00 O ATOM 224 CB LEU A 16 -3.999 5.932 -12.586 1.00 25.00 C ATOM 225 CG LEU A 16 -3.150 4.714 -12.997 1.00 25.00 C ATOM 226 CD1 LEU A 16 -3.122 4.572 -14.507 1.00 25.00 C ATOM 227 CD2 LEU A 16 -1.714 4.824 -12.473 1.00 25.00 C ATOM 0 H LEU A 16 -5.658 4.462 -11.492 1.00 25.00 H new ATOM 0 HA LEU A 16 -3.376 5.831 -10.537 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -4.941 5.907 -13.134 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -3.479 6.842 -12.887 1.00 25.00 H new ATOM 0 HG LEU A 16 -3.614 3.833 -12.554 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -2.518 3.707 -14.780 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -4.138 4.437 -14.879 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -2.690 5.470 -14.949 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -1.146 3.947 -12.783 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -1.246 5.721 -12.878 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -1.727 4.882 -11.385 1.00 25.00 H new ATOM 239 N GLU A 17 -6.089 7.659 -10.745 1.00 25.00 N ATOM 240 CA GLU A 17 -6.642 8.960 -10.327 1.00 25.00 C ATOM 241 C GLU A 17 -6.246 9.326 -8.892 1.00 25.00 C ATOM 242 O GLU A 17 -6.093 10.496 -8.571 1.00 25.00 O ATOM 243 CB GLU A 17 -8.176 8.952 -10.406 1.00 25.00 C ATOM 244 CG GLU A 17 -8.743 9.032 -11.815 1.00 25.00 C ATOM 245 CD GLU A 17 -10.238 8.917 -11.841 1.00 25.00 C ATOM 246 OE1 GLU A 17 -10.827 7.910 -12.126 1.00 25.00 O ATOM 247 OE2 GLU A 17 -10.844 10.003 -11.511 1.00 25.00 O ATOM 0 H GLU A 17 -6.785 6.991 -11.077 1.00 25.00 H new ATOM 0 HA GLU A 17 -6.226 9.699 -11.012 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -8.545 8.043 -9.932 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -8.560 9.792 -9.827 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -8.447 9.978 -12.269 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -8.310 8.237 -12.423 1.00 25.00 H new ATOM 255 N ASN A 18 -6.054 8.328 -8.038 1.00 25.00 N ATOM 256 CA ASN A 18 -5.684 8.573 -6.641 1.00 25.00 C ATOM 257 C ASN A 18 -4.336 9.273 -6.479 1.00 25.00 C ATOM 258 O ASN A 18 -4.108 9.946 -5.480 1.00 25.00 O ATOM 259 CB ASN A 18 -5.699 7.280 -5.833 1.00 25.00 C ATOM 260 CG ASN A 18 -7.090 6.776 -5.595 1.00 25.00 C ATOM 261 OD1 ASN A 18 -7.938 7.495 -5.098 1.00 25.00 O ATOM 262 ND2 ASN A 18 -7.340 5.546 -5.954 1.00 25.00 N ATOM 0 H ASN A 18 -6.147 7.342 -8.283 1.00 25.00 H new ATOM 0 HA ASN A 18 -6.442 9.254 -6.253 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -5.124 6.518 -6.359 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -5.206 7.447 -4.875 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -8.273 5.156 -5.821 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -6.602 4.975 -6.367 1.00 25.00 H new ATOM 269 N TYR A 19 -3.435 9.101 -7.438 1.00 25.00 N ATOM 270 CA TYR A 19 -2.123 9.759 -7.387 1.00 25.00 C ATOM 271 C TYR A 19 -2.277 11.283 -7.428 1.00 25.00 C ATOM 272 O TYR A 19 -1.406 12.004 -6.963 1.00 25.00 O ATOM 273 CB TYR A 19 -1.262 9.313 -8.570 1.00 25.00 C ATOM 274 CG TYR A 19 -0.639 7.937 -8.420 1.00 25.00 C ATOM 275 CD1 TYR A 19 -1.375 6.769 -8.708 1.00 25.00 C ATOM 276 CD2 TYR A 19 0.701 7.797 -8.003 1.00 25.00 C ATOM 277 CE1 TYR A 19 -0.780 5.488 -8.596 1.00 25.00 C ATOM 278 CE2 TYR A 19 1.298 6.513 -7.887 1.00 25.00 C ATOM 279 CZ TYR A 19 0.550 5.374 -8.188 1.00 25.00 C ATOM 280 OH TYR A 19 1.119 4.135 -8.068 1.00 25.00 O ATOM 0 H TYR A 19 -3.582 8.515 -8.260 1.00 25.00 H new ATOM 0 HA TYR A 19 -1.640 9.474 -6.452 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -1.875 9.323 -9.471 1.00 25.00 H new ATOM 0 HB3 TYR A 19 -0.466 10.043 -8.718 1.00 25.00 H new ATOM 0 HD1 TYR A 19 -2.406 6.852 -9.018 1.00 25.00 H new ATOM 0 HD2 TYR A 19 1.281 8.677 -7.769 1.00 25.00 H new ATOM 0 HE1 TYR A 19 -1.354 4.602 -8.826 1.00 25.00 H new ATOM 0 HE2 TYR A 19 2.325 6.419 -7.568 1.00 25.00 H new ATOM 0 HH TYR A 19 0.635 3.497 -8.633 1.00 25.00 H new ATOM 290 N CYS A 20 -3.400 11.763 -7.951 1.00 25.00 N ATOM 291 CA CYS A 20 -3.708 13.182 -7.966 1.00 25.00 C ATOM 292 C CYS A 20 -5.130 13.400 -7.437 1.00 25.00 C ATOM 293 O CYS A 20 -5.927 14.150 -7.997 1.00 25.00 O ATOM 294 CB CYS A 20 -3.565 13.728 -9.382 1.00 25.00 C ATOM 295 SG CYS A 20 -4.600 12.924 -10.648 1.00 25.00 S ATOM 0 H CYS A 20 -4.119 11.177 -8.375 1.00 25.00 H new ATOM 0 HA CYS A 20 -3.010 13.717 -7.322 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -3.802 14.792 -9.367 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -2.521 13.639 -9.682 1.00 25.00 H new ATOM 300 N ASN A 21 -5.439 12.707 -6.334 1.00 25.00 N ATOM 301 CA ASN A 21 -6.768 12.773 -5.691 1.00 25.00 C ATOM 302 C ASN A 21 -7.125 14.193 -5.241 1.00 25.00 C ATOM 303 O ASN A 21 -8.093 14.805 -5.633 1.00 25.00 O ATOM 304 CB ASN A 21 -6.869 11.763 -4.518 1.00 25.00 C ATOM 305 CG ASN A 21 -8.286 11.615 -4.032 1.00 25.00 C ATOM 306 OD1 ASN A 21 -8.935 12.510 -3.562 1.00 25.00 O ATOM 307 ND2 ASN A 21 -8.810 10.397 -4.127 1.00 25.00 N ATOM 308 OXT ASN A 21 -6.281 14.727 -4.414 1.00 25.00 O ATOM 0 H ASN A 21 -4.783 12.086 -5.860 1.00 25.00 H new ATOM 0 HA ASN A 21 -7.504 12.490 -6.444 1.00 25.00 H new ATOM 0 HB2 ASN A 21 -6.491 10.792 -4.840 1.00 25.00 H new ATOM 0 HB3 ASN A 21 -6.235 12.095 -3.696 1.00 25.00 H new ATOM 0 HD21 ASN A 21 -9.761 10.224 -3.801 1.00 25.00 H new ATOM 0 HD22 ASN A 21 -8.261 9.635 -4.526 1.00 25.00 H new ATOM 317 N PHE B 1 -8.587 2.310 -22.519 1.00 25.00 N ATOM 318 CA PHE B 1 -7.331 2.244 -21.721 1.00 25.00 C ATOM 319 C PHE B 1 -6.464 1.103 -22.222 1.00 25.00 C ATOM 320 O PHE B 1 -6.986 0.196 -22.847 1.00 25.00 O ATOM 321 CB PHE B 1 -7.678 2.043 -20.238 1.00 25.00 C ATOM 322 CG PHE B 1 -6.531 2.316 -19.303 1.00 25.00 C ATOM 323 CD1 PHE B 1 -6.158 3.641 -18.999 1.00 25.00 C ATOM 324 CD2 PHE B 1 -5.811 1.252 -18.719 1.00 25.00 C ATOM 325 CE1 PHE B 1 -5.071 3.907 -18.131 1.00 25.00 C ATOM 326 CE2 PHE B 1 -4.723 1.508 -17.849 1.00 25.00 C ATOM 327 CZ PHE B 1 -4.350 2.839 -17.563 1.00 25.00 C ATOM 0 H1 PHE B 1 -8.551 3.132 -23.156 1.00 25.00 H new ATOM 0 H2 PHE B 1 -8.687 1.441 -23.081 1.00 25.00 H new ATOM 0 H3 PHE B 1 -9.401 2.404 -21.878 1.00 25.00 H new ATOM 0 HA PHE B 1 -6.777 3.176 -21.832 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -8.510 2.697 -19.977 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -8.019 1.018 -20.090 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -6.708 4.463 -19.433 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -6.092 0.232 -18.938 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -4.796 4.927 -17.905 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -4.180 0.687 -17.405 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.513 3.038 -16.910 1.00 25.00 H new ATOM 339 N VAL B 2 -5.158 1.154 -21.987 1.00 25.00 N ATOM 340 CA VAL B 2 -4.248 0.093 -22.433 1.00 25.00 C ATOM 341 C VAL B 2 -3.616 -0.515 -21.194 1.00 25.00 C ATOM 342 O VAL B 2 -3.025 0.200 -20.390 1.00 25.00 O ATOM 343 CB VAL B 2 -3.126 0.652 -23.362 1.00 25.00 C ATOM 344 CG1 VAL B 2 -2.173 -0.471 -23.814 1.00 25.00 C ATOM 345 CG2 VAL B 2 -3.742 1.335 -24.596 1.00 25.00 C ATOM 0 H VAL B 2 -4.700 1.918 -21.490 1.00 25.00 H new ATOM 0 HA VAL B 2 -4.808 -0.648 -23.004 1.00 25.00 H new ATOM 0 HB VAL B 2 -2.555 1.385 -22.792 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -1.400 -0.054 -24.460 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -1.708 -0.927 -22.940 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -2.736 -1.227 -24.362 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -2.946 1.720 -25.234 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -4.336 0.611 -25.154 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -4.380 2.159 -24.275 1.00 25.00 H new ATOM 355 N ASN B 3 -3.756 -1.822 -21.019 1.00 25.00 N ATOM 356 CA ASN B 3 -3.191 -2.470 -19.843 1.00 25.00 C ATOM 357 C ASN B 3 -1.713 -2.690 -20.026 1.00 25.00 C ATOM 358 O ASN B 3 -1.280 -3.307 -20.992 1.00 25.00 O ATOM 359 CB ASN B 3 -3.821 -3.833 -19.578 1.00 25.00 C ATOM 360 CG ASN B 3 -5.250 -3.732 -19.106 1.00 25.00 C ATOM 361 OD1 ASN B 3 -5.684 -2.694 -18.634 1.00 25.00 O ATOM 362 ND2 ASN B 3 -5.988 -4.799 -19.239 1.00 25.00 N ATOM 0 H ASN B 3 -4.246 -2.444 -21.662 1.00 25.00 H new ATOM 0 HA ASN B 3 -3.392 -1.807 -19.002 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -3.785 -4.429 -20.490 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -3.232 -4.362 -18.829 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -6.964 -4.784 -18.944 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -5.589 -5.649 -19.638 1.00 25.00 H new ATOM 369 N GLN B 4 -0.947 -2.220 -19.063 1.00 25.00 N ATOM 370 CA GLN B 4 0.478 -2.448 -19.025 1.00 25.00 C ATOM 371 C GLN B 4 0.888 -2.208 -17.589 1.00 25.00 C ATOM 372 O GLN B 4 0.271 -1.417 -16.883 1.00 25.00 O ATOM 373 CB GLN B 4 1.218 -1.480 -19.965 1.00 25.00 C ATOM 374 CG GLN B 4 0.761 -0.036 -19.827 1.00 25.00 C ATOM 375 CD GLN B 4 1.520 0.906 -20.727 1.00 25.00 C ATOM 376 OE1 GLN B 4 2.709 1.142 -20.541 1.00 25.00 O ATOM 377 NE2 GLN B 4 0.840 1.467 -21.693 1.00 25.00 N ATOM 0 H GLN B 4 -1.300 -1.667 -18.282 1.00 25.00 H new ATOM 0 HA GLN B 4 0.729 -3.455 -19.358 1.00 25.00 H new ATOM 0 HB2 GLN B 4 2.288 -1.536 -19.763 1.00 25.00 H new ATOM 0 HB3 GLN B 4 1.071 -1.803 -20.996 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -0.303 0.027 -20.057 1.00 25.00 H new ATOM 0 HG3 GLN B 4 0.883 0.281 -18.791 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -0.148 1.246 -21.816 1.00 25.00 H new ATOM 0 HE22 GLN B 4 1.298 2.126 -22.323 1.00 25.00 H new ATOM 386 N HIS B 5 1.920 -2.904 -17.159 1.00 25.00 N ATOM 387 CA HIS B 5 2.504 -2.662 -15.837 1.00 25.00 C ATOM 388 C HIS B 5 3.266 -1.336 -15.879 1.00 25.00 C ATOM 389 O HIS B 5 3.858 -0.986 -16.901 1.00 25.00 O ATOM 390 CB HIS B 5 3.413 -3.828 -15.441 1.00 25.00 C ATOM 391 CG HIS B 5 2.677 -5.127 -15.349 1.00 25.00 C ATOM 392 ND1 HIS B 5 1.514 -5.278 -14.623 1.00 25.00 N ATOM 393 CD2 HIS B 5 2.891 -6.344 -15.902 1.00 25.00 C ATOM 394 CE1 HIS B 5 1.066 -6.517 -14.772 1.00 25.00 C ATOM 395 NE2 HIS B 5 1.891 -7.177 -15.524 1.00 25.00 N ATOM 0 H HIS B 5 2.377 -3.641 -17.696 1.00 25.00 H new ATOM 0 HA HIS B 5 1.722 -2.594 -15.081 1.00 25.00 H new ATOM 0 HB2 HIS B 5 4.217 -3.921 -16.171 1.00 25.00 H new ATOM 0 HB3 HIS B 5 3.879 -3.610 -14.480 1.00 25.00 H new ATOM 0 HD2 HIS B 5 3.722 -6.608 -16.540 1.00 25.00 H new ATOM 0 HE1 HIS B 5 0.160 -6.913 -14.337 1.00 25.00 H new ATOM 0 HE2 HIS B 5 1.802 -8.159 -15.787 1.00 25.00 H new ATOM 404 N LEU B 6 3.186 -0.573 -14.801 1.00 25.00 N ATOM 405 CA LEU B 6 3.719 0.788 -14.757 1.00 25.00 C ATOM 406 C LEU B 6 4.594 0.986 -13.519 1.00 25.00 C ATOM 407 O LEU B 6 4.082 1.126 -12.415 1.00 25.00 O ATOM 408 CB LEU B 6 2.541 1.768 -14.679 1.00 25.00 C ATOM 409 CG LEU B 6 1.466 1.714 -15.777 1.00 25.00 C ATOM 410 CD1 LEU B 6 0.278 2.559 -15.340 1.00 25.00 C ATOM 411 CD2 LEU B 6 1.987 2.206 -17.120 1.00 25.00 C ATOM 0 H LEU B 6 2.751 -0.875 -13.930 1.00 25.00 H new ATOM 0 HA LEU B 6 4.320 0.963 -15.649 1.00 25.00 H new ATOM 0 HB2 LEU B 6 2.044 1.613 -13.721 1.00 25.00 H new ATOM 0 HB3 LEU B 6 2.951 2.778 -14.666 1.00 25.00 H new ATOM 0 HG LEU B 6 1.169 0.674 -15.912 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -0.493 2.529 -16.110 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -0.126 2.164 -14.408 1.00 25.00 H new ATOM 0 HD13 LEU B 6 0.600 3.589 -15.189 1.00 25.00 H new ATOM 0 HD21 LEU B 6 1.191 2.148 -17.862 1.00 25.00 H new ATOM 0 HD22 LEU B 6 2.320 3.239 -17.025 1.00 25.00 H new ATOM 0 HD23 LEU B 6 2.824 1.583 -17.436 1.00 25.00 H new ATOM 423 N CYS B 7 5.909 1.023 -13.697 1.00 25.00 N ATOM 424 CA CYS B 7 6.817 1.151 -12.544 1.00 25.00 C ATOM 425 C CYS B 7 7.927 2.196 -12.706 1.00 25.00 C ATOM 426 O CYS B 7 8.546 2.616 -11.727 1.00 25.00 O ATOM 427 CB CYS B 7 7.445 -0.216 -12.248 1.00 25.00 C ATOM 428 SG CYS B 7 7.995 -0.422 -10.522 1.00 25.00 S ATOM 0 H CYS B 7 6.371 0.968 -14.605 1.00 25.00 H new ATOM 0 HA CYS B 7 6.201 1.504 -11.717 1.00 25.00 H new ATOM 0 HB2 CYS B 7 6.720 -0.996 -12.483 1.00 25.00 H new ATOM 0 HB3 CYS B 7 8.298 -0.363 -12.910 1.00 25.00 H new ATOM 433 N GLY B 8 8.178 2.600 -13.944 1.00 25.00 N ATOM 434 CA GLY B 8 9.204 3.596 -14.231 1.00 25.00 C ATOM 435 C GLY B 8 8.568 4.853 -14.785 1.00 25.00 C ATOM 436 O GLY B 8 7.488 5.244 -14.348 1.00 25.00 O ATOM 0 H GLY B 8 7.685 2.253 -14.767 1.00 25.00 H new ATOM 0 HA2 GLY B 8 9.759 3.830 -13.323 1.00 25.00 H new ATOM 0 HA3 GLY B 8 9.921 3.195 -14.948 1.00 25.00 H new ATOM 440 N SER B 9 9.180 5.424 -15.815 1.00 25.00 N ATOM 441 CA SER B 9 8.638 6.601 -16.508 1.00 25.00 C ATOM 442 C SER B 9 7.224 6.353 -17.019 1.00 25.00 C ATOM 443 O SER B 9 6.417 7.268 -17.108 1.00 25.00 O ATOM 444 CB SER B 9 9.542 6.930 -17.692 1.00 25.00 C ATOM 445 OG SER B 9 9.805 5.748 -18.434 1.00 25.00 O ATOM 0 H SER B 9 10.064 5.090 -16.198 1.00 25.00 H new ATOM 0 HA SER B 9 8.601 7.429 -15.800 1.00 25.00 H new ATOM 0 HB2 SER B 9 9.065 7.674 -18.331 1.00 25.00 H new ATOM 0 HB3 SER B 9 10.477 7.365 -17.339 1.00 25.00 H new ATOM 0 HG SER B 9 10.384 5.962 -19.195 1.00 25.00 H new ATOM 451 N HIS B 10 6.909 5.094 -17.284 1.00 25.00 N ATOM 452 CA HIS B 10 5.574 4.697 -17.720 1.00 25.00 C ATOM 453 C HIS B 10 4.478 5.136 -16.758 1.00 25.00 C ATOM 454 O HIS B 10 3.391 5.484 -17.188 1.00 25.00 O ATOM 455 CB HIS B 10 5.504 3.178 -17.862 1.00 25.00 C ATOM 456 CG HIS B 10 6.089 2.663 -19.136 1.00 25.00 C ATOM 457 ND1 HIS B 10 5.336 1.996 -20.102 1.00 25.00 N ATOM 458 CD2 HIS B 10 7.349 2.696 -19.641 1.00 25.00 C ATOM 459 CE1 HIS B 10 6.125 1.671 -21.111 1.00 25.00 C ATOM 460 NE2 HIS B 10 7.338 2.086 -20.859 1.00 25.00 N ATOM 0 H HIS B 10 7.568 4.319 -17.204 1.00 25.00 H new ATOM 0 HA HIS B 10 5.404 5.193 -18.676 1.00 25.00 H new ATOM 0 HB2 HIS B 10 6.026 2.720 -17.022 1.00 25.00 H new ATOM 0 HB3 HIS B 10 4.462 2.864 -17.799 1.00 25.00 H new ATOM 0 HD1 HIS B 10 4.339 1.792 -20.040 1.00 25.00 H new ATOM 0 HD2 HIS B 10 8.212 3.131 -19.159 1.00 25.00 H new ATOM 0 HE1 HIS B 10 5.816 1.146 -22.003 1.00 25.00 H new ATOM 469 N LEU B 11 4.752 5.111 -15.461 1.00 25.00 N ATOM 470 CA LEU B 11 3.739 5.472 -14.473 1.00 25.00 C ATOM 471 C LEU B 11 3.426 6.960 -14.582 1.00 25.00 C ATOM 472 O LEU B 11 2.274 7.363 -14.550 1.00 25.00 O ATOM 473 CB LEU B 11 4.236 5.100 -13.067 1.00 25.00 C ATOM 474 CG LEU B 11 3.259 5.247 -11.885 1.00 25.00 C ATOM 475 CD1 LEU B 11 1.925 4.553 -12.124 1.00 25.00 C ATOM 476 CD2 LEU B 11 3.909 4.637 -10.645 1.00 25.00 C ATOM 0 H LEU B 11 5.656 4.848 -15.069 1.00 25.00 H new ATOM 0 HA LEU B 11 2.818 4.920 -14.662 1.00 25.00 H new ATOM 0 HB2 LEU B 11 4.569 4.063 -13.096 1.00 25.00 H new ATOM 0 HB3 LEU B 11 5.113 5.711 -12.852 1.00 25.00 H new ATOM 0 HG LEU B 11 3.054 6.310 -11.759 1.00 25.00 H new ATOM 0 HD11 LEU B 11 1.281 4.693 -11.256 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.445 4.981 -13.004 1.00 25.00 H new ATOM 0 HD13 LEU B 11 2.092 3.488 -12.283 1.00 25.00 H new ATOM 0 HD21 LEU B 11 3.232 4.731 -9.796 1.00 25.00 H new ATOM 0 HD22 LEU B 11 4.120 3.583 -10.826 1.00 25.00 H new ATOM 0 HD23 LEU B 11 4.840 5.161 -10.427 1.00 25.00 H new ATOM 488 N VAL B 12 4.460 7.759 -14.790 1.00 25.00 N ATOM 489 CA VAL B 12 4.306 9.203 -14.959 1.00 25.00 C ATOM 490 C VAL B 12 3.567 9.504 -16.265 1.00 25.00 C ATOM 491 O VAL B 12 2.663 10.327 -16.307 1.00 25.00 O ATOM 492 CB VAL B 12 5.706 9.892 -14.977 1.00 25.00 C ATOM 493 CG1 VAL B 12 5.576 11.404 -15.096 1.00 25.00 C ATOM 494 CG2 VAL B 12 6.486 9.533 -13.705 1.00 25.00 C ATOM 0 H VAL B 12 5.425 7.433 -14.847 1.00 25.00 H new ATOM 0 HA VAL B 12 3.726 9.593 -14.123 1.00 25.00 H new ATOM 0 HB VAL B 12 6.249 9.528 -15.849 1.00 25.00 H new ATOM 0 HG11 VAL B 12 6.568 11.855 -15.106 1.00 25.00 H new ATOM 0 HG12 VAL B 12 5.055 11.653 -16.021 1.00 25.00 H new ATOM 0 HG13 VAL B 12 5.011 11.789 -14.247 1.00 25.00 H new ATOM 0 HG21 VAL B 12 7.462 10.019 -13.727 1.00 25.00 H new ATOM 0 HG22 VAL B 12 5.931 9.872 -12.830 1.00 25.00 H new ATOM 0 HG23 VAL B 12 6.620 8.452 -13.653 1.00 25.00 H new ATOM 504 N GLU B 13 3.934 8.797 -17.326 1.00 25.00 N ATOM 505 CA GLU B 13 3.310 8.986 -18.637 1.00 25.00 C ATOM 506 C GLU B 13 1.826 8.639 -18.582 1.00 25.00 C ATOM 507 O GLU B 13 1.005 9.266 -19.242 1.00 25.00 O ATOM 508 CB GLU B 13 4.004 8.102 -19.678 1.00 25.00 C ATOM 509 CG GLU B 13 5.417 8.564 -20.038 1.00 25.00 C ATOM 510 CD GLU B 13 6.165 7.546 -20.851 1.00 25.00 C ATOM 511 OE1 GLU B 13 6.484 6.460 -20.432 1.00 25.00 O ATOM 512 OE2 GLU B 13 6.444 7.944 -22.051 1.00 25.00 O ATOM 0 H GLU B 13 4.663 8.084 -17.308 1.00 25.00 H new ATOM 0 HA GLU B 13 3.415 10.033 -18.920 1.00 25.00 H new ATOM 0 HB2 GLU B 13 4.051 7.081 -19.300 1.00 25.00 H new ATOM 0 HB3 GLU B 13 3.398 8.079 -20.584 1.00 25.00 H new ATOM 0 HG2 GLU B 13 5.359 9.499 -20.596 1.00 25.00 H new ATOM 0 HG3 GLU B 13 5.972 8.773 -19.123 1.00 25.00 H new ATOM 520 N ALA B 14 1.481 7.645 -17.778 1.00 25.00 N ATOM 521 CA ALA B 14 0.094 7.232 -17.637 1.00 25.00 C ATOM 522 C ALA B 14 -0.702 8.295 -16.879 1.00 25.00 C ATOM 523 O ALA B 14 -1.852 8.567 -17.205 1.00 25.00 O ATOM 524 CB ALA B 14 0.026 5.898 -16.906 1.00 25.00 C ATOM 0 H ALA B 14 2.142 7.110 -17.214 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.344 7.116 -18.628 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.015 5.592 -16.803 1.00 25.00 H new ATOM 0 HB2 ALA B 14 0.571 5.144 -17.474 1.00 25.00 H new ATOM 0 HB3 ALA B 14 0.474 6.002 -15.918 1.00 25.00 H new ATOM 530 N LEU B 15 -0.086 8.888 -15.868 1.00 25.00 N ATOM 531 CA LEU B 15 -0.760 9.889 -15.049 1.00 25.00 C ATOM 532 C LEU B 15 -1.114 11.151 -15.828 1.00 25.00 C ATOM 533 O LEU B 15 -2.143 11.758 -15.554 1.00 25.00 O ATOM 534 CB LEU B 15 0.093 10.244 -13.829 1.00 25.00 C ATOM 535 CG LEU B 15 0.122 9.198 -12.701 1.00 25.00 C ATOM 536 CD1 LEU B 15 1.127 9.591 -11.622 1.00 25.00 C ATOM 537 CD2 LEU B 15 -1.254 9.041 -12.095 1.00 25.00 C ATOM 0 H LEU B 15 0.877 8.695 -15.594 1.00 25.00 H new ATOM 0 HA LEU B 15 -1.699 9.444 -14.721 1.00 25.00 H new ATOM 0 HB2 LEU B 15 1.116 10.418 -14.163 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.272 11.185 -13.416 1.00 25.00 H new ATOM 0 HG LEU B 15 0.431 8.245 -13.130 1.00 25.00 H new ATOM 0 HD11 LEU B 15 1.130 8.837 -10.835 1.00 25.00 H new ATOM 0 HD12 LEU B 15 2.122 9.662 -12.060 1.00 25.00 H new ATOM 0 HD13 LEU B 15 0.848 10.556 -11.199 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -1.218 8.298 -11.298 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -1.582 9.996 -11.686 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -1.955 8.716 -12.864 1.00 25.00 H new ATOM 549 N TYR B 16 -0.331 11.492 -16.846 1.00 25.00 N ATOM 550 CA TYR B 16 -0.674 12.627 -17.714 1.00 25.00 C ATOM 551 C TYR B 16 -2.039 12.406 -18.353 1.00 25.00 C ATOM 552 O TYR B 16 -2.848 13.320 -18.447 1.00 25.00 O ATOM 553 CB TYR B 16 0.349 12.800 -18.846 1.00 25.00 C ATOM 554 CG TYR B 16 1.570 13.606 -18.469 1.00 25.00 C ATOM 555 CD1 TYR B 16 1.519 15.016 -18.433 1.00 25.00 C ATOM 556 CD2 TYR B 16 2.792 12.973 -18.170 1.00 25.00 C ATOM 557 CE1 TYR B 16 2.667 15.779 -18.087 1.00 25.00 C ATOM 558 CE2 TYR B 16 3.944 13.735 -17.832 1.00 25.00 C ATOM 559 CZ TYR B 16 3.867 15.128 -17.790 1.00 25.00 C ATOM 560 OH TYR B 16 4.984 15.855 -17.465 1.00 25.00 O ATOM 0 H TYR B 16 0.534 11.011 -17.093 1.00 25.00 H new ATOM 0 HA TYR B 16 -0.678 13.519 -17.087 1.00 25.00 H new ATOM 0 HB2 TYR B 16 0.670 11.814 -19.183 1.00 25.00 H new ATOM 0 HB3 TYR B 16 -0.142 13.282 -19.692 1.00 25.00 H new ATOM 0 HD1 TYR B 16 0.595 15.522 -18.672 1.00 25.00 H new ATOM 0 HD2 TYR B 16 2.855 11.895 -18.198 1.00 25.00 H new ATOM 0 HE1 TYR B 16 2.612 16.857 -18.054 1.00 25.00 H new ATOM 0 HE2 TYR B 16 4.876 13.237 -17.608 1.00 25.00 H new ATOM 0 HH TYR B 16 5.730 15.246 -17.287 1.00 25.00 H new ATOM 570 N LEU B 17 -2.288 11.188 -18.802 1.00 25.00 N ATOM 571 CA LEU B 17 -3.545 10.872 -19.469 1.00 25.00 C ATOM 572 C LEU B 17 -4.716 10.836 -18.499 1.00 25.00 C ATOM 573 O LEU B 17 -5.805 11.296 -18.808 1.00 25.00 O ATOM 574 CB LEU B 17 -3.463 9.499 -20.126 1.00 25.00 C ATOM 575 CG LEU B 17 -2.374 9.279 -21.188 1.00 25.00 C ATOM 576 CD1 LEU B 17 -2.326 7.789 -21.548 1.00 25.00 C ATOM 577 CD2 LEU B 17 -2.626 10.114 -22.442 1.00 25.00 C ATOM 0 H LEU B 17 -1.642 10.403 -18.719 1.00 25.00 H new ATOM 0 HA LEU B 17 -3.707 11.658 -20.207 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -3.318 8.759 -19.339 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -4.428 9.290 -20.587 1.00 25.00 H new ATOM 0 HG LEU B 17 -1.418 9.599 -20.774 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.556 7.621 -22.301 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -2.094 7.207 -20.656 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -3.294 7.479 -21.943 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -1.834 9.929 -23.167 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -3.587 9.838 -22.876 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -2.637 11.172 -22.179 1.00 25.00 H new ATOM 589 N VAL B 18 -4.500 10.208 -17.355 1.00 25.00 N ATOM 590 CA VAL B 18 -5.582 9.954 -16.407 1.00 25.00 C ATOM 591 C VAL B 18 -5.977 11.210 -15.652 1.00 25.00 C ATOM 592 O VAL B 18 -7.159 11.477 -15.444 1.00 25.00 O ATOM 593 CB VAL B 18 -5.171 8.849 -15.402 1.00 25.00 C ATOM 594 CG1 VAL B 18 -6.253 8.625 -14.356 1.00 25.00 C ATOM 595 CG2 VAL B 18 -4.913 7.546 -16.150 1.00 25.00 C ATOM 0 H VAL B 18 -3.587 9.863 -17.057 1.00 25.00 H new ATOM 0 HA VAL B 18 -6.445 9.620 -16.983 1.00 25.00 H new ATOM 0 HB VAL B 18 -4.263 9.174 -14.894 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -5.935 7.844 -13.665 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -6.423 9.550 -13.805 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -7.177 8.321 -14.848 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -4.624 6.770 -15.441 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -5.820 7.241 -16.672 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -4.110 7.694 -16.873 1.00 25.00 H new ATOM 605 N CYS B 19 -4.996 11.995 -15.243 1.00 25.00 N ATOM 606 CA CYS B 19 -5.301 13.217 -14.514 1.00 25.00 C ATOM 607 C CYS B 19 -5.645 14.346 -15.485 1.00 25.00 C ATOM 608 O CYS B 19 -6.263 15.349 -15.098 1.00 25.00 O ATOM 609 CB CYS B 19 -4.150 13.616 -13.593 1.00 25.00 C ATOM 610 SG CYS B 19 -4.775 14.372 -12.059 1.00 25.00 S ATOM 0 H CYS B 19 -4.004 11.817 -15.397 1.00 25.00 H new ATOM 0 HA CYS B 19 -6.171 13.028 -13.885 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -3.551 12.738 -13.352 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -3.494 14.318 -14.108 1.00 25.00 H new ATOM 615 N GLY B 20 -5.295 14.165 -16.752 1.00 25.00 N ATOM 616 CA GLY B 20 -5.616 15.156 -17.762 1.00 25.00 C ATOM 617 C GLY B 20 -4.804 16.430 -17.630 1.00 25.00 C ATOM 618 O GLY B 20 -3.742 16.464 -17.008 1.00 25.00 O ATOM 0 H GLY B 20 -4.793 13.348 -17.099 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -5.447 14.726 -18.749 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -6.676 15.401 -17.697 1.00 25.00 H new ATOM 622 N GLU B 21 -5.332 17.502 -18.205 1.00 25.00 N ATOM 623 CA GLU B 21 -4.667 18.812 -18.209 1.00 25.00 C ATOM 624 C GLU B 21 -4.557 19.456 -16.821 1.00 25.00 C ATOM 625 O GLU B 21 -3.913 20.484 -16.669 1.00 25.00 O ATOM 626 CB GLU B 21 -5.418 19.768 -19.141 1.00 25.00 C ATOM 627 CG GLU B 21 -5.371 19.359 -20.614 1.00 25.00 C ATOM 628 CD GLU B 21 -6.063 20.350 -21.508 1.00 25.00 C ATOM 629 OE1 GLU B 21 -6.877 21.134 -21.119 1.00 25.00 O ATOM 630 OE2 GLU B 21 -5.699 20.267 -22.750 1.00 25.00 O ATOM 0 H GLU B 21 -6.233 17.495 -18.683 1.00 25.00 H new ATOM 0 HA GLU B 21 -3.650 18.634 -18.558 1.00 25.00 H new ATOM 0 HB2 GLU B 21 -6.459 19.827 -18.823 1.00 25.00 H new ATOM 0 HB3 GLU B 21 -4.996 20.768 -19.038 1.00 25.00 H new ATOM 0 HG2 GLU B 21 -4.332 19.256 -20.926 1.00 25.00 H new ATOM 0 HG3 GLU B 21 -5.837 18.381 -20.731 1.00 25.00 H new ATOM 638 N ARG B 22 -5.173 18.846 -15.812 1.00 25.00 N ATOM 639 CA ARG B 22 -5.095 19.362 -14.440 1.00 25.00 C ATOM 640 C ARG B 22 -3.676 19.282 -13.893 1.00 25.00 C ATOM 641 O ARG B 22 -3.319 20.006 -12.971 1.00 25.00 O ATOM 642 CB ARG B 22 -5.998 18.553 -13.512 1.00 25.00 C ATOM 643 CG ARG B 22 -7.479 18.655 -13.836 1.00 25.00 C ATOM 644 CD ARG B 22 -8.290 17.875 -12.817 1.00 25.00 C ATOM 645 NE ARG B 22 -8.006 16.434 -12.903 1.00 25.00 N ATOM 646 CZ ARG B 22 -8.383 15.523 -12.011 1.00 25.00 C ATOM 647 NH1 ARG B 22 -9.048 15.835 -10.926 1.00 25.00 N ATOM 648 NH2 ARG B 22 -8.084 14.274 -12.219 1.00 25.00 N ATOM 0 H ARG B 22 -5.730 17.998 -15.913 1.00 25.00 H new ATOM 0 HA ARG B 22 -5.415 20.403 -14.476 1.00 25.00 H new ATOM 0 HB2 ARG B 22 -5.700 17.506 -13.556 1.00 25.00 H new ATOM 0 HB3 ARG B 22 -5.838 18.887 -12.487 1.00 25.00 H new ATOM 0 HG2 ARG B 22 -7.788 19.700 -13.836 1.00 25.00 H new ATOM 0 HG3 ARG B 22 -7.668 18.267 -14.837 1.00 25.00 H new ATOM 0 HD2 ARG B 22 -8.061 18.234 -11.814 1.00 25.00 H new ATOM 0 HD3 ARG B 22 -9.353 18.050 -12.983 1.00 25.00 H new ATOM 0 HE ARG B 22 -7.477 16.108 -13.712 1.00 25.00 H new ATOM 0 HH11 ARG B 22 -9.295 16.807 -10.741 1.00 25.00 H new ATOM 0 HH12 ARG B 22 -9.319 15.106 -10.266 1.00 25.00 H new ATOM 0 HH21 ARG B 22 -7.568 14.006 -13.057 1.00 25.00 H new ATOM 0 HH22 ARG B 22 -8.366 13.563 -11.544 1.00 25.00 H new ATOM 662 N GLY B 23 -2.891 18.366 -14.439 1.00 25.00 N ATOM 663 CA GLY B 23 -1.560 18.119 -13.918 1.00 25.00 C ATOM 664 C GLY B 23 -1.664 17.151 -12.757 1.00 25.00 C ATOM 665 O GLY B 23 -2.760 16.761 -12.375 1.00 25.00 O ATOM 0 H GLY B 23 -3.152 17.786 -15.237 1.00 25.00 H new ATOM 0 HA2 GLY B 23 -0.920 17.706 -14.698 1.00 25.00 H new ATOM 0 HA3 GLY B 23 -1.103 19.053 -13.591 1.00 25.00 H new ATOM 669 N PHE B 24 -0.529 16.725 -12.229 1.00 25.00 N ATOM 670 CA PHE B 24 -0.483 15.737 -11.156 1.00 25.00 C ATOM 671 C PHE B 24 0.903 15.830 -10.550 1.00 25.00 C ATOM 672 O PHE B 24 1.754 16.549 -11.070 1.00 25.00 O ATOM 673 CB PHE B 24 -0.705 14.325 -11.714 1.00 25.00 C ATOM 674 CG PHE B 24 0.351 13.894 -12.681 1.00 25.00 C ATOM 675 CD1 PHE B 24 0.268 14.256 -14.032 1.00 25.00 C ATOM 676 CD2 PHE B 24 1.444 13.129 -12.244 1.00 25.00 C ATOM 677 CE1 PHE B 24 1.269 13.875 -14.938 1.00 25.00 C ATOM 678 CE2 PHE B 24 2.448 12.729 -13.142 1.00 25.00 C ATOM 679 CZ PHE B 24 2.362 13.108 -14.499 1.00 25.00 C ATOM 0 H PHE B 24 0.389 17.052 -12.530 1.00 25.00 H new ATOM 0 HA PHE B 24 -1.262 15.929 -10.418 1.00 25.00 H new ATOM 0 HB2 PHE B 24 -0.739 13.617 -10.886 1.00 25.00 H new ATOM 0 HB3 PHE B 24 -1.676 14.286 -12.207 1.00 25.00 H new ATOM 0 HD1 PHE B 24 -0.575 14.834 -14.379 1.00 25.00 H new ATOM 0 HD2 PHE B 24 1.514 12.844 -11.205 1.00 25.00 H new ATOM 0 HE1 PHE B 24 1.200 14.171 -15.974 1.00 25.00 H new ATOM 0 HE2 PHE B 24 3.281 12.135 -12.796 1.00 25.00 H new ATOM 0 HZ PHE B 24 3.132 12.810 -15.196 1.00 25.00 H new ATOM 689 N PHE B 25 1.155 15.052 -9.508 1.00 25.00 N ATOM 690 CA PHE B 25 2.486 14.952 -8.927 1.00 25.00 C ATOM 691 C PHE B 25 2.794 13.471 -8.777 1.00 25.00 C ATOM 692 O PHE B 25 1.888 12.637 -8.795 1.00 25.00 O ATOM 693 CB PHE B 25 2.550 15.662 -7.569 1.00 25.00 C ATOM 694 CG PHE B 25 1.710 15.009 -6.503 1.00 25.00 C ATOM 695 CD1 PHE B 25 0.352 15.352 -6.350 1.00 25.00 C ATOM 696 CD2 PHE B 25 2.272 14.047 -5.640 1.00 25.00 C ATOM 697 CE1 PHE B 25 -0.445 14.732 -5.356 1.00 25.00 C ATOM 698 CE2 PHE B 25 1.485 13.420 -4.642 1.00 25.00 C ATOM 699 CZ PHE B 25 0.123 13.759 -4.507 1.00 25.00 C ATOM 0 H PHE B 25 0.451 14.477 -9.045 1.00 25.00 H new ATOM 0 HA PHE B 25 3.221 15.438 -9.569 1.00 25.00 H new ATOM 0 HB2 PHE B 25 3.587 15.693 -7.234 1.00 25.00 H new ATOM 0 HB3 PHE B 25 2.224 16.695 -7.693 1.00 25.00 H new ATOM 0 HD1 PHE B 25 -0.087 16.096 -6.998 1.00 25.00 H new ATOM 0 HD2 PHE B 25 3.315 13.784 -5.740 1.00 25.00 H new ATOM 0 HE1 PHE B 25 -1.485 15.004 -5.249 1.00 25.00 H new ATOM 0 HE2 PHE B 25 1.927 12.684 -3.987 1.00 25.00 H new ATOM 0 HZ PHE B 25 -0.484 13.275 -3.756 1.00 25.00 H new ATOM 709 N TYR B 26 4.065 13.142 -8.646 1.00 25.00 N ATOM 710 CA TYR B 26 4.492 11.763 -8.472 1.00 25.00 C ATOM 711 C TYR B 26 5.766 11.793 -7.649 1.00 25.00 C ATOM 712 O TYR B 26 6.597 12.672 -7.842 1.00 25.00 O ATOM 713 CB TYR B 26 4.761 11.111 -9.829 1.00 25.00 C ATOM 714 CG TYR B 26 5.384 9.742 -9.698 1.00 25.00 C ATOM 715 CD1 TYR B 26 4.666 8.673 -9.126 1.00 25.00 C ATOM 716 CD2 TYR B 26 6.710 9.511 -10.121 1.00 25.00 C ATOM 717 CE1 TYR B 26 5.262 7.399 -8.973 1.00 25.00 C ATOM 718 CE2 TYR B 26 7.304 8.232 -9.986 1.00 25.00 C ATOM 719 CZ TYR B 26 6.575 7.188 -9.410 1.00 25.00 C ATOM 720 OH TYR B 26 7.161 5.952 -9.285 1.00 25.00 O ATOM 0 H TYR B 26 4.829 13.818 -8.657 1.00 25.00 H new ATOM 0 HA TYR B 26 3.717 11.181 -7.973 1.00 25.00 H new ATOM 0 HB2 TYR B 26 3.825 11.030 -10.382 1.00 25.00 H new ATOM 0 HB3 TYR B 26 5.421 11.753 -10.413 1.00 25.00 H new ATOM 0 HD1 TYR B 26 3.648 8.828 -8.800 1.00 25.00 H new ATOM 0 HD2 TYR B 26 7.280 10.320 -10.554 1.00 25.00 H new ATOM 0 HE1 TYR B 26 4.706 6.592 -8.520 1.00 25.00 H new ATOM 0 HE2 TYR B 26 8.315 8.065 -10.327 1.00 25.00 H new ATOM 0 HH TYR B 26 8.074 5.985 -9.640 1.00 25.00 H new