USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=9 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: A 5 GLN : amide:sc= -0.0655 K(o=0.076,f=-0.92) USER MOD Set 1.2: A 15 GLN : amide:sc= 0.142 X(o=0.076,f=-0.36) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.0618 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 18 ASN : amide:sc= 0.257 X(o=0.26,f=0) USER MOD Single : A 19 TYR OH : rot 30:sc= -0.308 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.043) USER MOD Single : B 1 PHE N :NH3+ 136:sc= 0.0289 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.0253 K(o=-0.025,f=-1.1!) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -2.41 K(o=-2.4,f=-6.4!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.199 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) 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 2.556 2.722 -5.301 1.00 25.00 N ATOM 30 CA VAL A 3 3.517 2.473 -6.369 1.00 25.00 C ATOM 31 C VAL A 3 3.794 0.976 -6.511 1.00 25.00 C ATOM 32 O VAL A 3 3.961 0.485 -7.616 1.00 25.00 O ATOM 33 CB VAL A 3 4.821 3.311 -6.164 1.00 25.00 C ATOM 34 CG1 VAL A 3 5.481 3.016 -4.808 1.00 25.00 C ATOM 35 CG2 VAL A 3 5.807 3.086 -7.316 1.00 25.00 C ATOM 0 HA VAL A 3 3.082 2.806 -7.311 1.00 25.00 H new ATOM 0 HB VAL A 3 4.534 4.363 -6.164 1.00 25.00 H new ATOM 0 HG11 VAL A 3 6.384 3.618 -4.704 1.00 25.00 H new ATOM 0 HG12 VAL A 3 4.787 3.261 -4.004 1.00 25.00 H new ATOM 0 HG13 VAL A 3 5.741 1.959 -4.752 1.00 25.00 H new ATOM 0 HG21 VAL A 3 6.705 3.681 -7.148 1.00 25.00 H new ATOM 0 HG22 VAL A 3 6.075 2.031 -7.365 1.00 25.00 H new ATOM 0 HG23 VAL A 3 5.343 3.387 -8.256 1.00 25.00 H new ATOM 45 N GLU A 4 3.764 0.224 -5.417 1.00 25.00 N ATOM 46 CA GLU A 4 3.957 -1.223 -5.512 1.00 25.00 C ATOM 47 C GLU A 4 2.793 -1.859 -6.243 1.00 25.00 C ATOM 48 O GLU A 4 3.001 -2.679 -7.122 1.00 25.00 O ATOM 49 CB GLU A 4 4.079 -1.876 -4.133 1.00 25.00 C ATOM 50 CG GLU A 4 5.448 -1.720 -3.507 1.00 25.00 C ATOM 51 CD GLU A 4 5.689 -0.337 -2.970 1.00 25.00 C ATOM 52 OE1 GLU A 4 4.815 0.374 -2.521 1.00 25.00 O ATOM 53 OE2 GLU A 4 6.924 0.039 -3.046 1.00 25.00 O ATOM 0 H GLU A 4 3.612 0.579 -4.473 1.00 25.00 H new ATOM 0 HA GLU A 4 4.886 -1.384 -6.059 1.00 25.00 H new ATOM 0 HB2 GLU A 4 3.333 -1.442 -3.467 1.00 25.00 H new ATOM 0 HB3 GLU A 4 3.848 -2.938 -4.221 1.00 25.00 H new ATOM 0 HG2 GLU A 4 5.557 -2.443 -2.698 1.00 25.00 H new ATOM 0 HG3 GLU A 4 6.211 -1.955 -4.249 1.00 25.00 H new ATOM 61 N GLN A 5 1.575 -1.468 -5.889 1.00 25.00 N ATOM 62 CA GLN A 5 0.377 -2.039 -6.505 1.00 25.00 C ATOM 63 C GLN A 5 0.410 -1.829 -8.009 1.00 25.00 C ATOM 64 O GLN A 5 0.085 -2.728 -8.770 1.00 25.00 O ATOM 65 CB GLN A 5 -0.885 -1.391 -5.910 1.00 25.00 C ATOM 66 CG GLN A 5 -2.211 -2.067 -6.315 1.00 25.00 C ATOM 67 CD GLN A 5 -2.723 -1.639 -7.689 1.00 25.00 C ATOM 68 OE1 GLN A 5 -2.773 -0.457 -8.009 1.00 25.00 O ATOM 69 NE2 GLN A 5 -3.127 -2.594 -8.483 1.00 25.00 N ATOM 0 H GLN A 5 1.388 -0.759 -5.180 1.00 25.00 H new ATOM 0 HA GLN A 5 0.354 -3.109 -6.300 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -0.805 -1.403 -4.823 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -0.918 -0.345 -6.216 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -2.074 -3.148 -6.309 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -2.969 -1.837 -5.567 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -3.070 -3.567 -8.181 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -3.500 -2.367 -9.405 1.00 25.00 H new ATOM 78 N CYS A 6 0.816 -0.643 -8.429 1.00 25.00 N ATOM 79 CA CYS A 6 0.817 -0.299 -9.846 1.00 25.00 C ATOM 80 C CYS A 6 1.992 -0.923 -10.611 1.00 25.00 C ATOM 81 O CYS A 6 1.892 -1.211 -11.807 1.00 25.00 O ATOM 82 CB CYS A 6 0.837 1.224 -9.983 1.00 25.00 C ATOM 83 SG CYS A 6 0.520 1.862 -11.661 1.00 25.00 S ATOM 0 H CYS A 6 1.149 0.098 -7.813 1.00 25.00 H new ATOM 0 HA CYS A 6 -0.088 -0.710 -10.293 1.00 25.00 H new ATOM 0 HB2 CYS A 6 0.092 1.643 -9.307 1.00 25.00 H new ATOM 0 HB3 CYS A 6 1.809 1.589 -9.651 1.00 25.00 H new ATOM 88 N CYS A 7 3.103 -1.143 -9.926 1.00 25.00 N ATOM 89 CA CYS A 7 4.260 -1.744 -10.572 1.00 25.00 C ATOM 90 C CYS A 7 4.109 -3.261 -10.715 1.00 25.00 C ATOM 91 O CYS A 7 4.443 -3.824 -11.748 1.00 25.00 O ATOM 92 CB CYS A 7 5.541 -1.455 -9.786 1.00 25.00 C ATOM 93 SG CYS A 7 6.596 -0.188 -10.564 1.00 25.00 S ATOM 0 H CYS A 7 3.228 -0.919 -8.939 1.00 25.00 H new ATOM 0 HA CYS A 7 4.325 -1.298 -11.564 1.00 25.00 H new ATOM 0 HB2 CYS A 7 5.276 -1.129 -8.780 1.00 25.00 H new ATOM 0 HB3 CYS A 7 6.111 -2.378 -9.682 1.00 25.00 H new ATOM 98 N THR A 8 3.666 -3.931 -9.657 1.00 25.00 N ATOM 99 CA THR A 8 3.584 -5.397 -9.670 1.00 25.00 C ATOM 100 C THR A 8 2.259 -5.925 -10.220 1.00 25.00 C ATOM 101 O THR A 8 2.191 -7.060 -10.691 1.00 25.00 O ATOM 102 CB THR A 8 3.867 -5.998 -8.258 1.00 25.00 C ATOM 103 OG1 THR A 8 4.211 -7.377 -8.393 1.00 25.00 O ATOM 104 CG2 THR A 8 2.671 -5.897 -7.320 1.00 25.00 C ATOM 0 H THR A 8 3.360 -3.494 -8.787 1.00 25.00 H new ATOM 0 HA THR A 8 4.364 -5.729 -10.356 1.00 25.00 H new ATOM 0 HB THR A 8 4.683 -5.419 -7.826 1.00 25.00 H new ATOM 0 HG1 THR A 8 4.391 -7.757 -7.508 1.00 25.00 H new ATOM 0 HG21 THR A 8 2.929 -6.331 -6.354 1.00 25.00 H new ATOM 0 HG22 THR A 8 2.401 -4.850 -7.186 1.00 25.00 H new ATOM 0 HG23 THR A 8 1.827 -6.438 -7.747 1.00 25.00 H new ATOM 112 N SER A 9 1.210 -5.112 -10.177 1.00 25.00 N ATOM 113 CA SER A 9 -0.105 -5.541 -10.642 1.00 25.00 C ATOM 114 C SER A 9 -0.749 -4.445 -11.475 1.00 25.00 C ATOM 115 O SER A 9 -0.137 -3.424 -11.736 1.00 25.00 O ATOM 116 CB SER A 9 -1.003 -5.906 -9.454 1.00 25.00 C ATOM 117 OG SER A 9 -0.421 -6.946 -8.689 1.00 25.00 O ATOM 0 H SER A 9 1.243 -4.155 -9.826 1.00 25.00 H new ATOM 0 HA SER A 9 0.019 -6.427 -11.264 1.00 25.00 H new ATOM 0 HB2 SER A 9 -1.158 -5.029 -8.826 1.00 25.00 H new ATOM 0 HB3 SER A 9 -1.983 -6.218 -9.815 1.00 25.00 H new ATOM 0 HG SER A 9 -1.007 -7.164 -7.935 1.00 25.00 H new ATOM 123 N ILE A 10 -1.908 -4.725 -12.045 1.00 25.00 N ATOM 124 CA ILE A 10 -2.508 -3.802 -13.005 1.00 25.00 C ATOM 125 C ILE A 10 -3.132 -2.626 -12.268 1.00 25.00 C ATOM 126 O ILE A 10 -3.984 -2.803 -11.400 1.00 25.00 O ATOM 127 CB ILE A 10 -3.611 -4.503 -13.864 1.00 25.00 C ATOM 128 CG1 ILE A 10 -3.039 -5.731 -14.612 1.00 25.00 C ATOM 129 CG2 ILE A 10 -4.254 -3.499 -14.856 1.00 25.00 C ATOM 130 CD1 ILE A 10 -2.018 -5.419 -15.704 1.00 25.00 C ATOM 0 H ILE A 10 -2.450 -5.571 -11.866 1.00 25.00 H new ATOM 0 HA ILE A 10 -1.717 -3.457 -13.670 1.00 25.00 H new ATOM 0 HB ILE A 10 -4.389 -4.859 -13.188 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -2.574 -6.394 -13.883 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -3.867 -6.280 -15.060 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -5.019 -4.007 -15.444 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -4.709 -2.679 -14.300 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -3.487 -3.104 -15.522 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -1.682 -6.348 -16.164 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -2.478 -4.785 -16.462 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -1.164 -4.901 -15.267 1.00 25.00 H new ATOM 142 N CYS A 11 -2.739 -1.422 -12.655 1.00 25.00 N ATOM 143 CA CYS A 11 -3.367 -0.217 -12.146 1.00 25.00 C ATOM 144 C CYS A 11 -4.264 0.318 -13.250 1.00 25.00 C ATOM 145 O CYS A 11 -3.794 0.813 -14.271 1.00 25.00 O ATOM 146 CB CYS A 11 -2.319 0.820 -11.759 1.00 25.00 C ATOM 147 SG CYS A 11 -0.716 0.521 -12.551 1.00 25.00 S ATOM 0 H CYS A 11 -1.986 -1.255 -13.322 1.00 25.00 H new ATOM 0 HA CYS A 11 -3.945 -0.437 -11.248 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -2.676 1.812 -12.034 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -2.192 0.816 -10.676 1.00 25.00 H new ATOM 152 N SER A 12 -5.562 0.184 -13.047 1.00 25.00 N ATOM 153 CA SER A 12 -6.541 0.707 -13.986 1.00 25.00 C ATOM 154 C SER A 12 -6.547 2.221 -13.827 1.00 25.00 C ATOM 155 O SER A 12 -5.936 2.751 -12.901 1.00 25.00 O ATOM 156 CB SER A 12 -7.918 0.135 -13.658 1.00 25.00 C ATOM 157 OG SER A 12 -8.263 0.451 -12.319 1.00 25.00 O ATOM 0 H SER A 12 -5.966 -0.285 -12.236 1.00 25.00 H new ATOM 0 HA SER A 12 -6.294 0.431 -15.011 1.00 25.00 H new ATOM 0 HB2 SER A 12 -8.663 0.542 -14.341 1.00 25.00 H new ATOM 0 HB3 SER A 12 -7.915 -0.946 -13.797 1.00 25.00 H new ATOM 0 HG SER A 12 -9.068 -0.046 -12.062 1.00 25.00 H new ATOM 163 N LEU A 13 -7.270 2.920 -14.690 1.00 25.00 N ATOM 164 CA LEU A 13 -7.349 4.377 -14.601 1.00 25.00 C ATOM 165 C LEU A 13 -7.855 4.839 -13.228 1.00 25.00 C ATOM 166 O LEU A 13 -7.420 5.858 -12.727 1.00 25.00 O ATOM 167 CB LEU A 13 -8.227 4.934 -15.729 1.00 25.00 C ATOM 168 CG LEU A 13 -9.715 4.539 -15.727 1.00 25.00 C ATOM 169 CD1 LEU A 13 -10.567 5.681 -15.199 1.00 25.00 C ATOM 170 CD2 LEU A 13 -10.158 4.164 -17.135 1.00 25.00 C ATOM 0 H LEU A 13 -7.807 2.510 -15.454 1.00 25.00 H new ATOM 0 HA LEU A 13 -6.340 4.773 -14.718 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -8.167 6.022 -15.697 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -7.796 4.619 -16.679 1.00 25.00 H new ATOM 0 HG LEU A 13 -9.845 3.677 -15.073 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -11.616 5.385 -15.204 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -10.263 5.921 -14.180 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -10.434 6.557 -15.833 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -11.212 3.886 -17.123 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -10.015 5.015 -17.800 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -9.565 3.322 -17.491 1.00 25.00 H new ATOM 182 N TYR A 14 -8.712 4.053 -12.589 1.00 25.00 N ATOM 183 CA TYR A 14 -9.234 4.399 -11.268 1.00 25.00 C ATOM 184 C TYR A 14 -8.134 4.370 -10.210 1.00 25.00 C ATOM 185 O TYR A 14 -8.073 5.230 -9.343 1.00 25.00 O ATOM 186 CB TYR A 14 -10.337 3.417 -10.880 1.00 25.00 C ATOM 187 CG TYR A 14 -11.325 3.177 -11.995 1.00 25.00 C ATOM 188 CD1 TYR A 14 -12.280 4.155 -12.341 1.00 25.00 C ATOM 189 CD2 TYR A 14 -11.305 1.970 -12.723 1.00 25.00 C ATOM 190 CE1 TYR A 14 -13.201 3.930 -13.400 1.00 25.00 C ATOM 191 CE2 TYR A 14 -12.216 1.747 -13.788 1.00 25.00 C ATOM 192 CZ TYR A 14 -13.155 2.730 -14.116 1.00 25.00 C ATOM 193 OH TYR A 14 -14.033 2.511 -15.145 1.00 25.00 O ATOM 0 H TYR A 14 -9.062 3.171 -12.962 1.00 25.00 H new ATOM 0 HA TYR A 14 -9.634 5.412 -11.317 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -9.886 2.468 -10.589 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -10.867 3.799 -10.007 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -12.312 5.086 -11.795 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -10.587 1.205 -12.467 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -13.933 4.683 -13.651 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -12.184 0.821 -14.343 1.00 25.00 H new ATOM 0 HH TYR A 14 -13.864 1.629 -15.537 1.00 25.00 H new ATOM 203 N GLN A 15 -7.237 3.400 -10.314 1.00 25.00 N ATOM 204 CA GLN A 15 -6.111 3.298 -9.386 1.00 25.00 C ATOM 205 C GLN A 15 -5.192 4.491 -9.601 1.00 25.00 C ATOM 206 O GLN A 15 -4.672 5.073 -8.656 1.00 25.00 O ATOM 207 CB GLN A 15 -5.328 2.003 -9.632 1.00 25.00 C ATOM 208 CG GLN A 15 -6.139 0.729 -9.406 1.00 25.00 C ATOM 209 CD GLN A 15 -6.587 0.578 -7.972 1.00 25.00 C ATOM 210 OE1 GLN A 15 -7.761 0.664 -7.675 1.00 25.00 O ATOM 211 NE2 GLN A 15 -5.653 0.358 -7.083 1.00 25.00 N ATOM 0 H GLN A 15 -7.263 2.672 -11.028 1.00 25.00 H new ATOM 0 HA GLN A 15 -6.488 3.288 -8.363 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -4.955 2.006 -10.656 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -4.458 1.988 -8.976 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -7.013 0.737 -10.058 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -5.539 -0.136 -9.689 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -4.678 0.292 -7.374 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -5.900 0.252 -6.099 1.00 25.00 H new ATOM 220 N LEU A 16 -5.016 4.854 -10.861 1.00 25.00 N ATOM 221 CA LEU A 16 -4.170 5.979 -11.244 1.00 25.00 C ATOM 222 C LEU A 16 -4.721 7.323 -10.752 1.00 25.00 C ATOM 223 O LEU A 16 -3.953 8.182 -10.359 1.00 25.00 O ATOM 224 CB LEU A 16 -3.951 5.976 -12.760 1.00 25.00 C ATOM 225 CG LEU A 16 -3.086 4.799 -13.261 1.00 25.00 C ATOM 226 CD1 LEU A 16 -3.129 4.714 -14.775 1.00 25.00 C ATOM 227 CD2 LEU A 16 -1.626 4.931 -12.809 1.00 25.00 C ATOM 0 H LEU A 16 -5.455 4.379 -11.650 1.00 25.00 H new ATOM 0 HA LEU A 16 -3.206 5.854 -10.752 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -4.920 5.941 -13.258 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -3.477 6.913 -13.051 1.00 25.00 H new ATOM 0 HG LEU A 16 -3.503 3.890 -12.826 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -2.514 3.879 -15.110 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -4.158 4.561 -15.102 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -2.747 5.641 -15.202 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -1.052 4.083 -13.182 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -1.205 5.856 -13.203 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -1.582 4.948 -11.720 1.00 25.00 H new ATOM 239 N GLU A 17 -6.037 7.503 -10.748 1.00 25.00 N ATOM 240 CA GLU A 17 -6.651 8.750 -10.254 1.00 25.00 C ATOM 241 C GLU A 17 -6.232 9.110 -8.822 1.00 25.00 C ATOM 242 O GLU A 17 -6.201 10.275 -8.465 1.00 25.00 O ATOM 243 CB GLU A 17 -8.179 8.638 -10.277 1.00 25.00 C ATOM 244 CG GLU A 17 -8.797 8.741 -11.657 1.00 25.00 C ATOM 245 CD GLU A 17 -10.276 8.479 -11.643 1.00 25.00 C ATOM 246 OE1 GLU A 17 -10.794 7.565 -12.222 1.00 25.00 O ATOM 247 OE2 GLU A 17 -10.946 9.333 -10.932 1.00 25.00 O ATOM 0 H GLU A 17 -6.706 6.808 -11.079 1.00 25.00 H new ATOM 0 HA GLU A 17 -6.298 9.535 -10.923 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -8.467 7.685 -9.834 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -8.598 9.422 -9.646 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -8.611 9.736 -12.062 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -8.311 8.029 -12.324 1.00 25.00 H new ATOM 255 N ASN A 18 -5.891 8.109 -8.021 1.00 25.00 N ATOM 256 CA ASN A 18 -5.457 8.327 -6.629 1.00 25.00 C ATOM 257 C ASN A 18 -4.161 9.141 -6.537 1.00 25.00 C ATOM 258 O ASN A 18 -3.888 9.768 -5.525 1.00 25.00 O ATOM 259 CB ASN A 18 -5.269 6.999 -5.901 1.00 25.00 C ATOM 260 CG ASN A 18 -6.567 6.285 -5.660 1.00 25.00 C ATOM 261 OD1 ASN A 18 -7.329 6.641 -4.784 1.00 25.00 O ATOM 262 ND2 ASN A 18 -6.819 5.266 -6.426 1.00 25.00 N ATOM 0 H ASN A 18 -5.904 7.129 -8.305 1.00 25.00 H new ATOM 0 HA ASN A 18 -6.250 8.900 -6.150 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -4.609 6.358 -6.486 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -4.775 7.179 -4.946 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -7.681 4.735 -6.302 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -6.155 4.997 -7.152 1.00 25.00 H new ATOM 269 N TYR A 19 -3.337 9.071 -7.573 1.00 25.00 N ATOM 270 CA TYR A 19 -2.073 9.815 -7.625 1.00 25.00 C ATOM 271 C TYR A 19 -2.325 11.307 -7.883 1.00 25.00 C ATOM 272 O TYR A 19 -1.390 12.091 -7.977 1.00 25.00 O ATOM 273 CB TYR A 19 -1.222 9.293 -8.776 1.00 25.00 C ATOM 274 CG TYR A 19 -0.565 7.952 -8.546 1.00 25.00 C ATOM 275 CD1 TYR A 19 -1.259 6.748 -8.785 1.00 25.00 C ATOM 276 CD2 TYR A 19 0.775 7.878 -8.120 1.00 25.00 C ATOM 277 CE1 TYR A 19 -0.621 5.497 -8.615 1.00 25.00 C ATOM 278 CE2 TYR A 19 1.416 6.626 -7.950 1.00 25.00 C ATOM 279 CZ TYR A 19 0.711 5.450 -8.210 1.00 25.00 C ATOM 280 OH TYR A 19 1.324 4.237 -8.059 1.00 25.00 O ATOM 0 H TYR A 19 -3.518 8.502 -8.400 1.00 25.00 H new ATOM 0 HA TYR A 19 -1.570 9.683 -6.667 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -1.849 9.223 -9.665 1.00 25.00 H new ATOM 0 HB3 TYR A 19 -0.445 10.026 -8.991 1.00 25.00 H new ATOM 0 HD1 TYR A 19 -2.291 6.781 -9.102 1.00 25.00 H new ATOM 0 HD2 TYR A 19 1.322 8.788 -7.920 1.00 25.00 H new ATOM 0 HE1 TYR A 19 -1.164 4.582 -8.798 1.00 25.00 H new ATOM 0 HE2 TYR A 19 2.444 6.582 -7.621 1.00 25.00 H new ATOM 0 HH TYR A 19 0.929 3.591 -8.681 1.00 25.00 H new ATOM 290 N CYS A 20 -3.579 11.688 -8.071 1.00 25.00 N ATOM 291 CA CYS A 20 -3.926 13.063 -8.410 1.00 25.00 C ATOM 292 C CYS A 20 -4.750 13.694 -7.294 1.00 25.00 C ATOM 293 O CYS A 20 -5.523 13.029 -6.619 1.00 25.00 O ATOM 294 CB CYS A 20 -4.711 13.070 -9.717 1.00 25.00 C ATOM 295 SG CYS A 20 -3.892 12.066 -10.994 1.00 25.00 S ATOM 0 H CYS A 20 -4.380 11.061 -7.994 1.00 25.00 H new ATOM 0 HA CYS A 20 -3.014 13.648 -8.530 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -5.716 12.687 -9.541 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -4.819 14.095 -10.072 1.00 25.00 H new ATOM 300 N ASN A 21 -4.577 15.005 -7.094 1.00 25.00 N ATOM 301 CA ASN A 21 -5.304 15.730 -6.034 1.00 25.00 C ATOM 302 C ASN A 21 -6.819 15.775 -6.260 1.00 25.00 C ATOM 303 O ASN A 21 -7.644 15.782 -5.379 1.00 25.00 O ATOM 304 CB ASN A 21 -4.754 17.156 -5.851 1.00 25.00 C ATOM 305 CG ASN A 21 -5.266 17.736 -4.561 1.00 25.00 C ATOM 306 OD1 ASN A 21 -5.109 17.211 -3.492 1.00 25.00 O ATOM 307 ND2 ASN A 21 -5.903 18.895 -4.651 1.00 25.00 N ATOM 308 OXT ASN A 21 -7.186 15.876 -7.500 1.00 25.00 O ATOM 0 H ASN A 21 -3.946 15.587 -7.645 1.00 25.00 H new ATOM 0 HA ASN A 21 -5.134 15.161 -5.120 1.00 25.00 H new ATOM 0 HB2 ASN A 21 -3.664 17.138 -5.845 1.00 25.00 H new ATOM 0 HB3 ASN A 21 -5.058 17.784 -6.689 1.00 25.00 H new ATOM 0 HD21 ASN A 21 -6.263 19.346 -3.810 1.00 25.00 H new ATOM 0 HD22 ASN A 21 -6.033 19.336 -5.561 1.00 25.00 H new ATOM 317 N PHE B 1 -9.141 1.556 -22.174 1.00 25.00 N ATOM 318 CA PHE B 1 -7.841 1.613 -21.448 1.00 25.00 C ATOM 319 C PHE B 1 -7.046 0.351 -21.712 1.00 25.00 C ATOM 320 O PHE B 1 -7.627 -0.721 -21.758 1.00 25.00 O ATOM 321 CB PHE B 1 -8.102 1.759 -19.944 1.00 25.00 C ATOM 322 CG PHE B 1 -6.870 2.090 -19.142 1.00 25.00 C ATOM 323 CD1 PHE B 1 -6.436 3.425 -19.022 1.00 25.00 C ATOM 324 CD2 PHE B 1 -6.133 1.071 -18.499 1.00 25.00 C ATOM 325 CE1 PHE B 1 -5.271 3.746 -18.282 1.00 25.00 C ATOM 326 CE2 PHE B 1 -4.967 1.383 -17.756 1.00 25.00 C ATOM 327 CZ PHE B 1 -4.536 2.724 -17.655 1.00 25.00 C ATOM 0 H1 PHE B 1 -9.904 1.882 -21.547 1.00 25.00 H new ATOM 0 H2 PHE B 1 -9.097 2.169 -23.013 1.00 25.00 H new ATOM 0 H3 PHE B 1 -9.331 0.577 -22.470 1.00 25.00 H new ATOM 0 HA PHE B 1 -7.269 2.471 -21.801 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -8.846 2.540 -19.788 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -8.531 0.830 -19.567 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -6.998 4.214 -19.500 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -6.461 0.045 -18.574 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -4.948 4.773 -18.200 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -4.409 0.597 -17.268 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.643 2.964 -17.097 1.00 25.00 H new ATOM 339 N VAL B 2 -5.740 0.462 -21.914 1.00 25.00 N ATOM 340 CA VAL B 2 -4.904 -0.717 -22.166 1.00 25.00 C ATOM 341 C VAL B 2 -4.255 -1.113 -20.852 1.00 25.00 C ATOM 342 O VAL B 2 -3.437 -0.371 -20.307 1.00 25.00 O ATOM 343 CB VAL B 2 -3.800 -0.431 -23.227 1.00 25.00 C ATOM 344 CG1 VAL B 2 -2.952 -1.691 -23.486 1.00 25.00 C ATOM 345 CG2 VAL B 2 -4.438 0.042 -24.547 1.00 25.00 C ATOM 0 H VAL B 2 -5.234 1.348 -21.910 1.00 25.00 H new ATOM 0 HA VAL B 2 -5.529 -1.519 -22.559 1.00 25.00 H new ATOM 0 HB VAL B 2 -3.152 0.355 -22.838 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -2.187 -1.468 -24.230 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -2.475 -2.005 -22.558 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -3.593 -2.492 -23.853 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -3.655 0.238 -25.280 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -5.105 -0.732 -24.927 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -5.006 0.955 -24.370 1.00 25.00 H new ATOM 355 N ASN B 3 -4.645 -2.261 -20.318 1.00 25.00 N ATOM 356 CA ASN B 3 -4.091 -2.713 -19.049 1.00 25.00 C ATOM 357 C ASN B 3 -2.644 -3.081 -19.204 1.00 25.00 C ATOM 358 O ASN B 3 -2.277 -3.852 -20.080 1.00 25.00 O ATOM 359 CB ASN B 3 -4.790 -3.958 -18.527 1.00 25.00 C ATOM 360 CG ASN B 3 -6.182 -3.674 -18.024 1.00 25.00 C ATOM 361 OD1 ASN B 3 -6.467 -2.587 -17.545 1.00 25.00 O ATOM 362 ND2 ASN B 3 -7.054 -4.637 -18.138 1.00 25.00 N ATOM 0 H ASN B 3 -5.332 -2.889 -20.735 1.00 25.00 H new ATOM 0 HA ASN B 3 -4.227 -1.884 -18.355 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -4.840 -4.702 -19.322 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -4.198 -4.391 -17.721 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -8.013 -4.496 -17.821 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -6.777 -5.531 -18.544 1.00 25.00 H new ATOM 369 N GLN B 4 -1.837 -2.576 -18.295 1.00 25.00 N ATOM 370 CA GLN B 4 -0.441 -2.918 -18.224 1.00 25.00 C ATOM 371 C GLN B 4 -0.047 -2.546 -16.815 1.00 25.00 C ATOM 372 O GLN B 4 -0.706 -1.727 -16.177 1.00 25.00 O ATOM 373 CB GLN B 4 0.369 -2.128 -19.270 1.00 25.00 C ATOM 374 CG GLN B 4 0.258 -0.604 -19.138 1.00 25.00 C ATOM 375 CD GLN B 4 0.753 0.128 -20.369 1.00 25.00 C ATOM 376 OE1 GLN B 4 1.906 0.540 -20.453 1.00 25.00 O ATOM 377 NE2 GLN B 4 -0.127 0.316 -21.317 1.00 25.00 N ATOM 0 H GLN B 4 -2.138 -1.912 -17.581 1.00 25.00 H new ATOM 0 HA GLN B 4 -0.248 -3.969 -18.440 1.00 25.00 H new ATOM 0 HB2 GLN B 4 1.418 -2.412 -19.189 1.00 25.00 H new ATOM 0 HB3 GLN B 4 0.035 -2.420 -20.266 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -0.782 -0.334 -18.954 1.00 25.00 H new ATOM 0 HG3 GLN B 4 0.831 -0.276 -18.271 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -1.076 -0.042 -21.210 1.00 25.00 H new ATOM 0 HE22 GLN B 4 0.135 0.821 -22.164 1.00 25.00 H new ATOM 386 N HIS B 5 1.023 -3.138 -16.343 1.00 25.00 N ATOM 387 CA HIS B 5 1.682 -2.666 -15.123 1.00 25.00 C ATOM 388 C HIS B 5 2.448 -1.406 -15.526 1.00 25.00 C ATOM 389 O HIS B 5 2.891 -1.314 -16.669 1.00 25.00 O ATOM 390 CB HIS B 5 2.660 -3.710 -14.596 1.00 25.00 C ATOM 391 CG HIS B 5 2.053 -5.070 -14.427 1.00 25.00 C ATOM 392 ND1 HIS B 5 0.893 -5.300 -13.717 1.00 25.00 N ATOM 393 CD2 HIS B 5 2.437 -6.293 -14.859 1.00 25.00 C ATOM 394 CE1 HIS B 5 0.619 -6.600 -13.744 1.00 25.00 C ATOM 395 NE2 HIS B 5 1.540 -7.211 -14.424 1.00 25.00 N ATOM 0 H HIS B 5 1.465 -3.949 -16.776 1.00 25.00 H new ATOM 0 HA HIS B 5 0.954 -2.474 -14.334 1.00 25.00 H new ATOM 0 HB2 HIS B 5 3.506 -3.781 -15.280 1.00 25.00 H new ATOM 0 HB3 HIS B 5 3.054 -3.375 -13.636 1.00 25.00 H new ATOM 0 HD2 HIS B 5 3.314 -6.503 -15.453 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -0.232 -7.072 -13.276 1.00 25.00 H new ATOM 0 HE2 HIS B 5 1.582 -8.215 -14.601 1.00 25.00 H new ATOM 404 N LEU B 6 2.622 -0.451 -14.622 1.00 25.00 N ATOM 405 CA LEU B 6 3.350 0.783 -14.945 1.00 25.00 C ATOM 406 C LEU B 6 4.459 1.042 -13.928 1.00 25.00 C ATOM 407 O LEU B 6 4.210 1.057 -12.730 1.00 25.00 O ATOM 408 CB LEU B 6 2.417 2.002 -14.927 1.00 25.00 C ATOM 409 CG LEU B 6 1.399 2.331 -16.040 1.00 25.00 C ATOM 410 CD1 LEU B 6 2.017 2.242 -17.428 1.00 25.00 C ATOM 411 CD2 LEU B 6 0.155 1.480 -15.972 1.00 25.00 C ATOM 0 H LEU B 6 2.274 -0.500 -13.664 1.00 25.00 H new ATOM 0 HA LEU B 6 3.769 0.646 -15.942 1.00 25.00 H new ATOM 0 HB2 LEU B 6 1.844 1.932 -14.002 1.00 25.00 H new ATOM 0 HB3 LEU B 6 3.062 2.876 -14.837 1.00 25.00 H new ATOM 0 HG LEU B 6 1.101 3.364 -15.860 1.00 25.00 H new ATOM 0 HD11 LEU B 6 1.263 2.482 -18.178 1.00 25.00 H new ATOM 0 HD12 LEU B 6 2.843 2.949 -17.505 1.00 25.00 H new ATOM 0 HD13 LEU B 6 2.388 1.231 -17.597 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -0.521 1.759 -16.780 1.00 25.00 H new ATOM 0 HD22 LEU B 6 0.427 0.429 -16.073 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -0.341 1.636 -15.014 1.00 25.00 H new ATOM 423 N CYS B 7 5.667 1.301 -14.416 1.00 25.00 N ATOM 424 CA CYS B 7 6.799 1.646 -13.551 1.00 25.00 C ATOM 425 C CYS B 7 7.618 2.748 -14.212 1.00 25.00 C ATOM 426 O CYS B 7 7.564 2.915 -15.432 1.00 25.00 O ATOM 427 CB CYS B 7 7.713 0.430 -13.338 1.00 25.00 C ATOM 428 SG CYS B 7 6.962 -0.949 -12.414 1.00 25.00 S ATOM 0 H CYS B 7 5.892 1.279 -15.411 1.00 25.00 H new ATOM 0 HA CYS B 7 6.407 1.976 -12.589 1.00 25.00 H new ATOM 0 HB2 CYS B 7 8.035 0.062 -14.312 1.00 25.00 H new ATOM 0 HB3 CYS B 7 8.608 0.756 -12.809 1.00 25.00 H new ATOM 433 N GLY B 8 8.416 3.460 -13.425 1.00 25.00 N ATOM 434 CA GLY B 8 9.322 4.459 -13.977 1.00 25.00 C ATOM 435 C GLY B 8 8.613 5.538 -14.771 1.00 25.00 C ATOM 436 O GLY B 8 7.519 5.973 -14.415 1.00 25.00 O ATOM 0 H GLY B 8 8.454 3.365 -12.410 1.00 25.00 H new ATOM 0 HA2 GLY B 8 9.879 4.923 -13.163 1.00 25.00 H new ATOM 0 HA3 GLY B 8 10.050 3.964 -14.620 1.00 25.00 H new ATOM 440 N SER B 9 9.218 5.946 -15.878 1.00 25.00 N ATOM 441 CA SER B 9 8.648 6.969 -16.747 1.00 25.00 C ATOM 442 C SER B 9 7.273 6.581 -17.284 1.00 25.00 C ATOM 443 O SER B 9 6.425 7.433 -17.497 1.00 25.00 O ATOM 444 CB SER B 9 9.599 7.198 -17.916 1.00 25.00 C ATOM 445 OG SER B 9 10.823 6.521 -17.666 1.00 25.00 O ATOM 0 H SER B 9 10.114 5.580 -16.199 1.00 25.00 H new ATOM 0 HA SER B 9 8.520 7.877 -16.158 1.00 25.00 H new ATOM 0 HB2 SER B 9 9.151 6.834 -18.841 1.00 25.00 H new ATOM 0 HB3 SER B 9 9.781 8.265 -18.048 1.00 25.00 H new ATOM 0 HG SER B 9 11.436 6.665 -18.417 1.00 25.00 H new ATOM 451 N HIS B 10 7.036 5.290 -17.472 1.00 25.00 N ATOM 452 CA HIS B 10 5.744 4.821 -17.972 1.00 25.00 C ATOM 453 C HIS B 10 4.622 5.164 -17.000 1.00 25.00 C ATOM 454 O HIS B 10 3.495 5.410 -17.412 1.00 25.00 O ATOM 455 CB HIS B 10 5.780 3.308 -18.206 1.00 25.00 C ATOM 456 CG HIS B 10 5.863 2.931 -19.650 1.00 25.00 C ATOM 457 ND1 HIS B 10 4.744 2.737 -20.469 1.00 25.00 N ATOM 458 CD2 HIS B 10 6.926 2.700 -20.461 1.00 25.00 C ATOM 459 CE1 HIS B 10 5.159 2.422 -21.690 1.00 25.00 C ATOM 460 NE2 HIS B 10 6.466 2.398 -21.706 1.00 25.00 N ATOM 0 H HIS B 10 7.714 4.551 -17.288 1.00 25.00 H new ATOM 0 HA HIS B 10 5.549 5.327 -18.918 1.00 25.00 H new ATOM 0 HB2 HIS B 10 6.636 2.887 -17.679 1.00 25.00 H new ATOM 0 HB3 HIS B 10 4.886 2.860 -17.772 1.00 25.00 H new ATOM 0 HD2 HIS B 10 7.964 2.748 -20.168 1.00 25.00 H new ATOM 0 HE1 HIS B 10 4.519 2.218 -22.536 1.00 25.00 H new ATOM 0 HE2 HIS B 10 7.046 2.187 -22.518 1.00 25.00 H new ATOM 469 N LEU B 11 4.931 5.187 -15.711 1.00 25.00 N ATOM 470 CA LEU B 11 3.923 5.484 -14.699 1.00 25.00 C ATOM 471 C LEU B 11 3.482 6.938 -14.780 1.00 25.00 C ATOM 472 O LEU B 11 2.293 7.215 -14.828 1.00 25.00 O ATOM 473 CB LEU B 11 4.472 5.145 -13.305 1.00 25.00 C ATOM 474 CG LEU B 11 3.553 5.240 -12.069 1.00 25.00 C ATOM 475 CD1 LEU B 11 2.109 4.863 -12.335 1.00 25.00 C ATOM 476 CD2 LEU B 11 4.111 4.301 -11.000 1.00 25.00 C ATOM 0 H LEU B 11 5.864 5.005 -15.342 1.00 25.00 H new ATOM 0 HA LEU B 11 3.043 4.868 -14.885 1.00 25.00 H new ATOM 0 HB2 LEU B 11 4.855 4.125 -13.347 1.00 25.00 H new ATOM 0 HB3 LEU B 11 5.326 5.799 -13.125 1.00 25.00 H new ATOM 0 HG LEU B 11 3.544 6.284 -11.756 1.00 25.00 H new ATOM 0 HD11 LEU B 11 1.533 4.957 -11.415 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.693 5.527 -13.093 1.00 25.00 H new ATOM 0 HD13 LEU B 11 2.061 3.833 -12.689 1.00 25.00 H new ATOM 0 HD21 LEU B 11 3.481 4.346 -10.111 1.00 25.00 H new ATOM 0 HD22 LEU B 11 4.125 3.281 -11.383 1.00 25.00 H new ATOM 0 HD23 LEU B 11 5.125 4.606 -10.742 1.00 25.00 H new ATOM 488 N VAL B 12 4.421 7.866 -14.850 1.00 25.00 N ATOM 489 CA VAL B 12 4.041 9.278 -14.917 1.00 25.00 C ATOM 490 C VAL B 12 3.406 9.604 -16.270 1.00 25.00 C ATOM 491 O VAL B 12 2.510 10.428 -16.344 1.00 25.00 O ATOM 492 CB VAL B 12 5.230 10.235 -14.588 1.00 25.00 C ATOM 493 CG1 VAL B 12 5.697 10.005 -13.136 1.00 25.00 C ATOM 494 CG2 VAL B 12 6.411 10.038 -15.542 1.00 25.00 C ATOM 0 H VAL B 12 5.424 7.683 -14.862 1.00 25.00 H new ATOM 0 HA VAL B 12 3.293 9.449 -14.142 1.00 25.00 H new ATOM 0 HB VAL B 12 4.871 11.257 -14.711 1.00 25.00 H new ATOM 0 HG11 VAL B 12 6.527 10.675 -12.910 1.00 25.00 H new ATOM 0 HG12 VAL B 12 4.872 10.206 -12.452 1.00 25.00 H new ATOM 0 HG13 VAL B 12 6.022 8.971 -13.018 1.00 25.00 H new ATOM 0 HG21 VAL B 12 7.214 10.725 -15.274 1.00 25.00 H new ATOM 0 HG22 VAL B 12 6.772 9.012 -15.468 1.00 25.00 H new ATOM 0 HG23 VAL B 12 6.090 10.236 -16.565 1.00 25.00 H new ATOM 504 N GLU B 13 3.792 8.889 -17.323 1.00 25.00 N ATOM 505 CA GLU B 13 3.168 9.065 -18.638 1.00 25.00 C ATOM 506 C GLU B 13 1.689 8.697 -18.573 1.00 25.00 C ATOM 507 O GLU B 13 0.844 9.378 -19.140 1.00 25.00 O ATOM 508 CB GLU B 13 3.864 8.183 -19.680 1.00 25.00 C ATOM 509 CG GLU B 13 5.194 8.746 -20.172 1.00 25.00 C ATOM 510 CD GLU B 13 5.965 7.760 -21.006 1.00 25.00 C ATOM 511 OE1 GLU B 13 5.716 6.580 -21.070 1.00 25.00 O ATOM 512 OE2 GLU B 13 6.945 8.290 -21.646 1.00 25.00 O ATOM 0 H GLU B 13 4.530 8.185 -17.296 1.00 25.00 H new ATOM 0 HA GLU B 13 3.268 10.111 -18.928 1.00 25.00 H new ATOM 0 HB2 GLU B 13 4.034 7.195 -19.251 1.00 25.00 H new ATOM 0 HB3 GLU B 13 3.198 8.050 -20.533 1.00 25.00 H new ATOM 0 HG2 GLU B 13 5.009 9.646 -20.758 1.00 25.00 H new ATOM 0 HG3 GLU B 13 5.798 9.043 -19.315 1.00 25.00 H new ATOM 520 N ALA B 14 1.376 7.626 -17.859 1.00 25.00 N ATOM 521 CA ALA B 14 -0.007 7.204 -17.701 1.00 25.00 C ATOM 522 C ALA B 14 -0.786 8.237 -16.883 1.00 25.00 C ATOM 523 O ALA B 14 -1.942 8.526 -17.171 1.00 25.00 O ATOM 524 CB ALA B 14 -0.052 5.845 -17.019 1.00 25.00 C ATOM 0 H ALA B 14 2.058 7.036 -17.382 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.471 7.123 -18.684 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.089 5.531 -16.902 1.00 25.00 H new ATOM 0 HB2 ALA B 14 0.482 5.115 -17.627 1.00 25.00 H new ATOM 0 HB3 ALA B 14 0.419 5.914 -16.039 1.00 25.00 H new ATOM 530 N LEU B 15 -0.144 8.794 -15.868 1.00 25.00 N ATOM 531 CA LEU B 15 -0.789 9.786 -15.009 1.00 25.00 C ATOM 532 C LEU B 15 -1.121 11.069 -15.762 1.00 25.00 C ATOM 533 O LEU B 15 -2.179 11.662 -15.532 1.00 25.00 O ATOM 534 CB LEU B 15 0.104 10.096 -13.802 1.00 25.00 C ATOM 535 CG LEU B 15 0.241 8.952 -12.782 1.00 25.00 C ATOM 536 CD1 LEU B 15 1.261 9.274 -11.696 1.00 25.00 C ATOM 537 CD2 LEU B 15 -1.098 8.681 -12.167 1.00 25.00 C ATOM 0 H LEU B 15 0.821 8.580 -15.616 1.00 25.00 H new ATOM 0 HA LEU B 15 -1.731 9.359 -14.665 1.00 25.00 H new ATOM 0 HB2 LEU B 15 1.098 10.361 -14.163 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.294 10.973 -13.291 1.00 25.00 H new ATOM 0 HG LEU B 15 0.600 8.067 -13.308 1.00 25.00 H new ATOM 0 HD11 LEU B 15 1.325 8.439 -10.998 1.00 25.00 H new ATOM 0 HD12 LEU B 15 2.237 9.442 -12.152 1.00 25.00 H new ATOM 0 HD13 LEU B 15 0.951 10.172 -11.161 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -1.009 7.871 -11.443 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -1.456 9.579 -11.664 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -1.805 8.395 -12.946 1.00 25.00 H new ATOM 549 N TYR B 16 -0.275 11.450 -16.711 1.00 25.00 N ATOM 550 CA TYR B 16 -0.557 12.621 -17.546 1.00 25.00 C ATOM 551 C TYR B 16 -1.838 12.402 -18.336 1.00 25.00 C ATOM 552 O TYR B 16 -2.602 13.327 -18.540 1.00 25.00 O ATOM 553 CB TYR B 16 0.583 12.908 -18.534 1.00 25.00 C ATOM 554 CG TYR B 16 1.752 13.660 -17.934 1.00 25.00 C ATOM 555 CD1 TYR B 16 1.616 15.008 -17.539 1.00 25.00 C ATOM 556 CD2 TYR B 16 3.005 13.038 -17.766 1.00 25.00 C ATOM 557 CE1 TYR B 16 2.711 15.714 -16.963 1.00 25.00 C ATOM 558 CE2 TYR B 16 4.098 13.739 -17.192 1.00 25.00 C ATOM 559 CZ TYR B 16 3.939 15.066 -16.792 1.00 25.00 C ATOM 560 OH TYR B 16 4.996 15.731 -16.228 1.00 25.00 O ATOM 0 H TYR B 16 0.602 10.975 -16.924 1.00 25.00 H new ATOM 0 HA TYR B 16 -0.661 13.475 -16.876 1.00 25.00 H new ATOM 0 HB2 TYR B 16 0.944 11.963 -18.939 1.00 25.00 H new ATOM 0 HB3 TYR B 16 0.187 13.483 -19.371 1.00 25.00 H new ATOM 0 HD1 TYR B 16 0.670 15.511 -17.675 1.00 25.00 H new ATOM 0 HD2 TYR B 16 3.136 12.013 -18.079 1.00 25.00 H new ATOM 0 HE1 TYR B 16 2.594 16.744 -16.660 1.00 25.00 H new ATOM 0 HE2 TYR B 16 5.051 13.246 -17.065 1.00 25.00 H new ATOM 0 HH TYR B 16 5.772 15.134 -16.183 1.00 25.00 H new ATOM 570 N LEU B 17 -2.086 11.180 -18.781 1.00 25.00 N ATOM 571 CA LEU B 17 -3.310 10.896 -19.525 1.00 25.00 C ATOM 572 C LEU B 17 -4.561 10.909 -18.652 1.00 25.00 C ATOM 573 O LEU B 17 -5.587 11.455 -19.032 1.00 25.00 O ATOM 574 CB LEU B 17 -3.239 9.524 -20.177 1.00 25.00 C ATOM 575 CG LEU B 17 -2.141 9.272 -21.221 1.00 25.00 C ATOM 576 CD1 LEU B 17 -2.119 7.779 -21.567 1.00 25.00 C ATOM 577 CD2 LEU B 17 -2.361 10.101 -22.486 1.00 25.00 C ATOM 0 H LEU B 17 -1.470 10.379 -18.645 1.00 25.00 H new ATOM 0 HA LEU B 17 -3.384 11.691 -20.267 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -3.121 8.785 -19.385 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -4.201 9.331 -20.652 1.00 25.00 H new ATOM 0 HG LEU B 17 -1.184 9.575 -20.797 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.343 7.589 -22.308 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -1.912 7.200 -20.667 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -3.087 7.485 -21.972 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -1.563 9.894 -23.200 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -3.322 9.840 -22.930 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -2.355 11.161 -22.232 1.00 25.00 H new ATOM 589 N VAL B 18 -4.494 10.221 -17.521 1.00 25.00 N ATOM 590 CA VAL B 18 -5.674 10.009 -16.673 1.00 25.00 C ATOM 591 C VAL B 18 -6.135 11.310 -16.045 1.00 25.00 C ATOM 592 O VAL B 18 -7.334 11.592 -15.966 1.00 25.00 O ATOM 593 CB VAL B 18 -5.358 8.964 -15.554 1.00 25.00 C ATOM 594 CG1 VAL B 18 -6.522 8.815 -14.558 1.00 25.00 C ATOM 595 CG2 VAL B 18 -5.073 7.610 -16.192 1.00 25.00 C ATOM 0 H VAL B 18 -3.638 9.797 -17.163 1.00 25.00 H new ATOM 0 HA VAL B 18 -6.476 9.627 -17.305 1.00 25.00 H new ATOM 0 HB VAL B 18 -4.488 9.322 -15.004 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -6.259 8.079 -13.798 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -6.718 9.775 -14.081 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -7.415 8.485 -15.089 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -4.852 6.880 -15.413 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -5.945 7.284 -16.758 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -4.217 7.696 -16.861 1.00 25.00 H new ATOM 605 N CYS B 19 -5.186 12.106 -15.588 1.00 25.00 N ATOM 606 CA CYS B 19 -5.520 13.339 -14.896 1.00 25.00 C ATOM 607 C CYS B 19 -5.367 14.580 -15.772 1.00 25.00 C ATOM 608 O CYS B 19 -5.847 15.662 -15.411 1.00 25.00 O ATOM 609 CB CYS B 19 -4.706 13.414 -13.609 1.00 25.00 C ATOM 610 SG CYS B 19 -5.208 12.037 -12.525 1.00 25.00 S ATOM 0 H CYS B 19 -4.187 11.924 -15.682 1.00 25.00 H new ATOM 0 HA CYS B 19 -6.580 13.323 -14.643 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -3.641 13.352 -13.831 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -4.873 14.369 -13.110 1.00 25.00 H new ATOM 615 N GLY B 20 -4.800 14.425 -16.959 1.00 25.00 N ATOM 616 CA GLY B 20 -4.718 15.548 -17.878 1.00 25.00 C ATOM 617 C GLY B 20 -4.016 16.766 -17.305 1.00 25.00 C ATOM 618 O GLY B 20 -3.038 16.676 -16.565 1.00 25.00 O ATOM 0 H GLY B 20 -4.398 13.553 -17.303 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -4.193 15.229 -18.779 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -5.726 15.831 -18.180 1.00 25.00 H new ATOM 622 N GLU B 21 -4.548 17.929 -17.650 1.00 25.00 N ATOM 623 CA GLU B 21 -3.968 19.213 -17.253 1.00 25.00 C ATOM 624 C GLU B 21 -4.069 19.553 -15.760 1.00 25.00 C ATOM 625 O GLU B 21 -3.475 20.531 -15.326 1.00 25.00 O ATOM 626 CB GLU B 21 -4.650 20.335 -18.047 1.00 25.00 C ATOM 627 CG GLU B 21 -4.447 20.241 -19.559 1.00 25.00 C ATOM 628 CD GLU B 21 -5.093 21.378 -20.296 1.00 25.00 C ATOM 629 OE1 GLU B 21 -6.151 21.851 -19.998 1.00 25.00 O ATOM 630 OE2 GLU B 21 -4.407 21.801 -21.296 1.00 25.00 O ATOM 0 H GLU B 21 -5.394 18.014 -18.213 1.00 25.00 H new ATOM 0 HA GLU B 21 -2.903 19.124 -17.469 1.00 25.00 H new ATOM 0 HB2 GLU B 21 -5.719 20.319 -17.833 1.00 25.00 H new ATOM 0 HB3 GLU B 21 -4.269 21.295 -17.699 1.00 25.00 H new ATOM 0 HG2 GLU B 21 -3.380 20.229 -19.779 1.00 25.00 H new ATOM 0 HG3 GLU B 21 -4.858 19.298 -19.920 1.00 25.00 H new ATOM 638 N ARG B 22 -4.816 18.785 -14.968 1.00 25.00 N ATOM 639 CA ARG B 22 -4.968 19.120 -13.544 1.00 25.00 C ATOM 640 C ARG B 22 -3.713 18.772 -12.742 1.00 25.00 C ATOM 641 O ARG B 22 -3.565 19.187 -11.597 1.00 25.00 O ATOM 642 CB ARG B 22 -6.209 18.441 -12.949 1.00 25.00 C ATOM 643 CG ARG B 22 -5.956 17.076 -12.319 1.00 25.00 C ATOM 644 CD ARG B 22 -7.256 16.337 -12.096 1.00 25.00 C ATOM 645 NE ARG B 22 -7.754 15.771 -13.357 1.00 25.00 N ATOM 646 CZ ARG B 22 -8.867 15.068 -13.506 1.00 25.00 C ATOM 647 NH1 ARG B 22 -9.681 14.820 -12.508 1.00 25.00 N ATOM 648 NH2 ARG B 22 -9.164 14.599 -14.685 1.00 25.00 N ATOM 0 H ARG B 22 -5.315 17.949 -15.272 1.00 25.00 H new ATOM 0 HA ARG B 22 -5.107 20.199 -13.477 1.00 25.00 H new ATOM 0 HB2 ARG B 22 -6.638 19.099 -12.194 1.00 25.00 H new ATOM 0 HB3 ARG B 22 -6.956 18.329 -13.735 1.00 25.00 H new ATOM 0 HG2 ARG B 22 -5.305 16.488 -12.965 1.00 25.00 H new ATOM 0 HG3 ARG B 22 -5.436 17.200 -11.369 1.00 25.00 H new ATOM 0 HD2 ARG B 22 -7.107 15.540 -11.368 1.00 25.00 H new ATOM 0 HD3 ARG B 22 -7.999 17.016 -11.678 1.00 25.00 H new ATOM 0 HE ARG B 22 -7.192 15.934 -14.193 1.00 25.00 H new ATOM 0 HH11 ARG B 22 -9.467 15.173 -11.575 1.00 25.00 H new ATOM 0 HH12 ARG B 22 -10.528 14.274 -12.665 1.00 25.00 H new ATOM 0 HH21 ARG B 22 -8.543 14.775 -15.475 1.00 25.00 H new ATOM 0 HH22 ARG B 22 -10.017 14.056 -14.818 1.00 25.00 H new ATOM 662 N GLY B 23 -2.815 18.017 -13.357 1.00 25.00 N ATOM 663 CA GLY B 23 -1.587 17.618 -12.692 1.00 25.00 C ATOM 664 C GLY B 23 -1.789 16.430 -11.776 1.00 25.00 C ATOM 665 O GLY B 23 -2.904 15.914 -11.635 1.00 25.00 O ATOM 0 H GLY B 23 -2.914 17.670 -14.311 1.00 25.00 H new ATOM 0 HA2 GLY B 23 -0.834 17.372 -13.441 1.00 25.00 H new ATOM 0 HA3 GLY B 23 -1.200 18.458 -12.114 1.00 25.00 H new ATOM 669 N PHE B 24 -0.702 15.973 -11.173 1.00 25.00 N ATOM 670 CA PHE B 24 -0.713 14.808 -10.296 1.00 25.00 C ATOM 671 C PHE B 24 0.572 14.843 -9.476 1.00 25.00 C ATOM 672 O PHE B 24 1.423 15.703 -9.697 1.00 25.00 O ATOM 673 CB PHE B 24 -0.783 13.520 -11.123 1.00 25.00 C ATOM 674 CG PHE B 24 0.368 13.332 -12.053 1.00 25.00 C ATOM 675 CD1 PHE B 24 1.552 12.737 -11.600 1.00 25.00 C ATOM 676 CD2 PHE B 24 0.269 13.727 -13.395 1.00 25.00 C ATOM 677 CE1 PHE B 24 2.633 12.534 -12.464 1.00 25.00 C ATOM 678 CE2 PHE B 24 1.347 13.528 -14.279 1.00 25.00 C ATOM 679 CZ PHE B 24 2.536 12.932 -13.816 1.00 25.00 C ATOM 0 H PHE B 24 0.218 16.401 -11.278 1.00 25.00 H new ATOM 0 HA PHE B 24 -1.585 14.828 -9.642 1.00 25.00 H new ATOM 0 HB2 PHE B 24 -0.832 12.668 -10.445 1.00 25.00 H new ATOM 0 HB3 PHE B 24 -1.707 13.521 -11.701 1.00 25.00 H new ATOM 0 HD1 PHE B 24 1.632 12.430 -10.568 1.00 25.00 H new ATOM 0 HD2 PHE B 24 -0.640 14.187 -13.753 1.00 25.00 H new ATOM 0 HE1 PHE B 24 3.539 12.074 -12.099 1.00 25.00 H new ATOM 0 HE2 PHE B 24 1.262 13.832 -15.312 1.00 25.00 H new ATOM 0 HZ PHE B 24 3.367 12.780 -14.489 1.00 25.00 H new ATOM 689 N PHE B 25 0.725 13.888 -8.572 1.00 25.00 N ATOM 690 CA PHE B 25 1.928 13.741 -7.764 1.00 25.00 C ATOM 691 C PHE B 25 2.347 12.280 -7.877 1.00 25.00 C ATOM 692 O PHE B 25 1.587 11.446 -8.356 1.00 25.00 O ATOM 693 CB PHE B 25 1.657 14.136 -6.303 1.00 25.00 C ATOM 694 CG PHE B 25 0.459 13.447 -5.694 1.00 25.00 C ATOM 695 CD1 PHE B 25 0.559 12.130 -5.195 1.00 25.00 C ATOM 696 CD2 PHE B 25 -0.776 14.122 -5.593 1.00 25.00 C ATOM 697 CE1 PHE B 25 -0.565 11.488 -4.618 1.00 25.00 C ATOM 698 CE2 PHE B 25 -1.905 13.488 -5.014 1.00 25.00 C ATOM 699 CZ PHE B 25 -1.799 12.169 -4.532 1.00 25.00 C ATOM 0 H PHE B 25 0.011 13.186 -8.376 1.00 25.00 H new ATOM 0 HA PHE B 25 2.723 14.398 -8.116 1.00 25.00 H new ATOM 0 HB2 PHE B 25 2.539 13.906 -5.705 1.00 25.00 H new ATOM 0 HB3 PHE B 25 1.509 15.215 -6.250 1.00 25.00 H new ATOM 0 HD1 PHE B 25 1.502 11.606 -5.254 1.00 25.00 H new ATOM 0 HD2 PHE B 25 -0.863 15.134 -5.961 1.00 25.00 H new ATOM 0 HE1 PHE B 25 -0.478 10.478 -4.244 1.00 25.00 H new ATOM 0 HE2 PHE B 25 -2.844 14.016 -4.943 1.00 25.00 H new ATOM 0 HZ PHE B 25 -2.659 11.680 -4.098 1.00 25.00 H new ATOM 709 N TYR B 26 3.563 11.962 -7.464 1.00 25.00 N ATOM 710 CA TYR B 26 4.066 10.600 -7.578 1.00 25.00 C ATOM 711 C TYR B 26 4.869 10.231 -6.341 1.00 25.00 C ATOM 712 O TYR B 26 5.576 11.062 -5.788 1.00 25.00 O ATOM 713 CB TYR B 26 4.934 10.473 -8.837 1.00 25.00 C ATOM 714 CG TYR B 26 5.641 9.140 -8.936 1.00 25.00 C ATOM 715 CD1 TYR B 26 4.912 7.933 -8.909 1.00 25.00 C ATOM 716 CD2 TYR B 26 7.046 9.074 -9.025 1.00 25.00 C ATOM 717 CE1 TYR B 26 5.578 6.686 -8.949 1.00 25.00 C ATOM 718 CE2 TYR B 26 7.711 7.823 -9.089 1.00 25.00 C ATOM 719 CZ TYR B 26 6.971 6.642 -9.044 1.00 25.00 C ATOM 720 OH TYR B 26 7.611 5.429 -9.094 1.00 25.00 O ATOM 0 H TYR B 26 4.219 12.624 -7.048 1.00 25.00 H new ATOM 0 HA TYR B 26 3.223 9.913 -7.658 1.00 25.00 H new ATOM 0 HB2 TYR B 26 4.308 10.612 -9.718 1.00 25.00 H new ATOM 0 HB3 TYR B 26 5.675 11.272 -8.843 1.00 25.00 H new ATOM 0 HD1 TYR B 26 3.834 7.961 -8.857 1.00 25.00 H new ATOM 0 HD2 TYR B 26 7.623 9.987 -9.045 1.00 25.00 H new ATOM 0 HE1 TYR B 26 5.010 5.768 -8.906 1.00 25.00 H new ATOM 0 HE2 TYR B 26 8.787 7.785 -9.172 1.00 25.00 H new ATOM 0 HH TYR B 26 8.578 5.572 -9.160 1.00 25.00 H new