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= 0.841 K(o=1.8,f=-1.5) USER MOD Set 1.2: B 10 HIS : no HE2:sc= 0.97 K(o=1.8,f=-5.5!) USER MOD Single : A 5 GLN : amide:sc= -0.547 K(o=-0.55,f=-2.2) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.221 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0246 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0384 X(o=-0.038,f=-0.071) USER MOD Single : A 18 ASN : amide:sc= 0.17 X(o=0.17,f=0) USER MOD Single : A 19 TYR OH : rot 30:sc= -0.348 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 1 PHE N :NH3+ -113:sc= 0.0842 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.0476 K(o=-0.048,f=-1.4) USER MOD Single : B 5 HIS : no HD1:sc= -2.82! C(o=-2.8!,f=-7.5!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.231 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 2.108 2.415 -5.438 1.00 25.00 N ATOM 30 CA VAL A 3 3.118 2.327 -6.503 1.00 25.00 C ATOM 31 C VAL A 3 3.497 0.883 -6.783 1.00 25.00 C ATOM 32 O VAL A 3 3.552 0.464 -7.928 1.00 25.00 O ATOM 33 CB VAL A 3 4.404 3.132 -6.155 1.00 25.00 C ATOM 34 CG1 VAL A 3 5.427 3.046 -7.306 1.00 25.00 C ATOM 35 CG2 VAL A 3 4.052 4.606 -5.887 1.00 25.00 C ATOM 0 HA VAL A 3 2.665 2.763 -7.393 1.00 25.00 H new ATOM 0 HB VAL A 3 4.846 2.698 -5.258 1.00 25.00 H new ATOM 0 HG11 VAL A 3 6.319 3.615 -7.043 1.00 25.00 H new ATOM 0 HG12 VAL A 3 5.698 2.004 -7.475 1.00 25.00 H new ATOM 0 HG13 VAL A 3 4.988 3.458 -8.215 1.00 25.00 H new ATOM 0 HG21 VAL A 3 4.960 5.159 -5.645 1.00 25.00 H new ATOM 0 HG22 VAL A 3 3.591 5.037 -6.776 1.00 25.00 H new ATOM 0 HG23 VAL A 3 3.356 4.668 -5.051 1.00 25.00 H new ATOM 45 N GLU A 4 3.718 0.106 -5.733 1.00 25.00 N ATOM 46 CA GLU A 4 4.083 -1.298 -5.894 1.00 25.00 C ATOM 47 C GLU A 4 2.978 -2.025 -6.644 1.00 25.00 C ATOM 48 O GLU A 4 3.237 -2.842 -7.512 1.00 25.00 O ATOM 49 CB GLU A 4 4.279 -1.948 -4.521 1.00 25.00 C ATOM 50 CG GLU A 4 4.746 -3.406 -4.572 1.00 25.00 C ATOM 51 CD GLU A 4 4.679 -4.075 -3.229 1.00 25.00 C ATOM 52 OE1 GLU A 4 3.962 -3.706 -2.333 1.00 25.00 O ATOM 53 OE2 GLU A 4 5.449 -5.099 -3.127 1.00 25.00 O ATOM 0 H GLU A 4 3.652 0.419 -4.765 1.00 25.00 H new ATOM 0 HA GLU A 4 5.014 -1.363 -6.457 1.00 25.00 H new ATOM 0 HB2 GLU A 4 5.008 -1.365 -3.957 1.00 25.00 H new ATOM 0 HB3 GLU A 4 3.339 -1.899 -3.972 1.00 25.00 H new ATOM 0 HG2 GLU A 4 4.129 -3.958 -5.281 1.00 25.00 H new ATOM 0 HG3 GLU A 4 5.770 -3.444 -4.943 1.00 25.00 H new ATOM 61 N GLN A 5 1.743 -1.706 -6.303 1.00 25.00 N ATOM 62 CA GLN A 5 0.576 -2.354 -6.882 1.00 25.00 C ATOM 63 C GLN A 5 0.465 -2.080 -8.384 1.00 25.00 C ATOM 64 O GLN A 5 0.153 -2.983 -9.153 1.00 25.00 O ATOM 65 CB GLN A 5 -0.679 -1.870 -6.143 1.00 25.00 C ATOM 66 CG GLN A 5 -0.872 -2.499 -4.735 1.00 25.00 C ATOM 67 CD GLN A 5 0.343 -2.362 -3.814 1.00 25.00 C ATOM 68 OE1 GLN A 5 0.868 -1.270 -3.589 1.00 25.00 O ATOM 69 NE2 GLN A 5 0.807 -3.472 -3.302 1.00 25.00 N ATOM 0 H GLN A 5 1.518 -0.988 -5.614 1.00 25.00 H new ATOM 0 HA GLN A 5 0.677 -3.433 -6.765 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -0.631 -0.786 -6.041 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -1.555 -2.094 -6.752 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -1.732 -2.031 -4.255 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -1.108 -3.557 -4.851 1.00 25.00 H new ATOM 0 HE21 GLN A 5 0.349 -4.360 -3.508 1.00 25.00 H new ATOM 0 HE22 GLN A 5 1.627 -3.450 -2.696 1.00 25.00 H new ATOM 78 N CYS A 6 0.773 -0.862 -8.811 1.00 25.00 N ATOM 79 CA CYS A 6 0.718 -0.529 -10.237 1.00 25.00 C ATOM 80 C CYS A 6 1.992 -0.940 -10.968 1.00 25.00 C ATOM 81 O CYS A 6 2.030 -0.966 -12.191 1.00 25.00 O ATOM 82 CB CYS A 6 0.461 0.970 -10.433 1.00 25.00 C ATOM 83 SG CYS A 6 -1.082 1.576 -9.658 1.00 25.00 S ATOM 0 H CYS A 6 1.060 -0.095 -8.204 1.00 25.00 H new ATOM 0 HA CYS A 6 -0.110 -1.093 -10.667 1.00 25.00 H new ATOM 0 HB2 CYS A 6 1.303 1.528 -10.023 1.00 25.00 H new ATOM 0 HB3 CYS A 6 0.426 1.184 -11.501 1.00 25.00 H new ATOM 88 N CYS A 7 3.026 -1.285 -10.216 1.00 25.00 N ATOM 89 CA CYS A 7 4.275 -1.754 -10.802 1.00 25.00 C ATOM 90 C CYS A 7 4.230 -3.268 -11.025 1.00 25.00 C ATOM 91 O CYS A 7 4.570 -3.755 -12.094 1.00 25.00 O ATOM 92 CB CYS A 7 5.453 -1.386 -9.897 1.00 25.00 C ATOM 93 SG CYS A 7 7.077 -1.963 -10.498 1.00 25.00 S ATOM 0 H CYS A 7 3.026 -1.249 -9.197 1.00 25.00 H new ATOM 0 HA CYS A 7 4.408 -1.268 -11.768 1.00 25.00 H new ATOM 0 HB2 CYS A 7 5.485 -0.302 -9.786 1.00 25.00 H new ATOM 0 HB3 CYS A 7 5.277 -1.803 -8.905 1.00 25.00 H new ATOM 98 N THR A 8 3.801 -4.014 -10.017 1.00 25.00 N ATOM 99 CA THR A 8 3.749 -5.475 -10.115 1.00 25.00 C ATOM 100 C THR A 8 2.508 -5.930 -10.883 1.00 25.00 C ATOM 101 O THR A 8 2.485 -7.014 -11.461 1.00 25.00 O ATOM 102 CB THR A 8 3.801 -6.142 -8.703 1.00 25.00 C ATOM 103 OG1 THR A 8 4.130 -7.526 -8.832 1.00 25.00 O ATOM 104 CG2 THR A 8 2.471 -6.047 -7.964 1.00 25.00 C ATOM 0 H THR A 8 3.484 -3.638 -9.123 1.00 25.00 H new ATOM 0 HA THR A 8 4.630 -5.798 -10.670 1.00 25.00 H new ATOM 0 HB THR A 8 4.558 -5.604 -8.132 1.00 25.00 H new ATOM 0 HG1 THR A 8 4.163 -7.939 -7.944 1.00 25.00 H new ATOM 0 HG21 THR A 8 2.562 -6.526 -6.989 1.00 25.00 H new ATOM 0 HG22 THR A 8 2.203 -4.999 -7.830 1.00 25.00 H new ATOM 0 HG23 THR A 8 1.696 -6.549 -8.544 1.00 25.00 H new ATOM 112 N SER A 9 1.486 -5.083 -10.930 1.00 25.00 N ATOM 113 CA SER A 9 0.265 -5.404 -11.654 1.00 25.00 C ATOM 114 C SER A 9 -0.168 -4.198 -12.477 1.00 25.00 C ATOM 115 O SER A 9 0.624 -3.309 -12.703 1.00 25.00 O ATOM 116 CB SER A 9 -0.836 -5.864 -10.690 1.00 25.00 C ATOM 117 OG SER A 9 -1.908 -6.474 -11.395 1.00 25.00 O ATOM 0 H SER A 9 1.480 -4.170 -10.475 1.00 25.00 H new ATOM 0 HA SER A 9 0.455 -6.233 -12.335 1.00 25.00 H new ATOM 0 HB2 SER A 9 -0.422 -6.569 -9.969 1.00 25.00 H new ATOM 0 HB3 SER A 9 -1.208 -5.010 -10.123 1.00 25.00 H new ATOM 0 HG SER A 9 -2.597 -6.760 -10.759 1.00 25.00 H new ATOM 123 N ILE A 10 -1.334 -4.269 -13.092 1.00 25.00 N ATOM 124 CA ILE A 10 -1.713 -3.311 -14.136 1.00 25.00 C ATOM 125 C ILE A 10 -2.321 -2.008 -13.588 1.00 25.00 C ATOM 126 O ILE A 10 -2.124 -0.941 -14.171 1.00 25.00 O ATOM 127 CB ILE A 10 -2.741 -3.981 -15.120 1.00 25.00 C ATOM 128 CG1 ILE A 10 -2.176 -5.299 -15.706 1.00 25.00 C ATOM 129 CG2 ILE A 10 -3.134 -3.023 -16.260 1.00 25.00 C ATOM 130 CD1 ILE A 10 -0.977 -5.143 -16.645 1.00 25.00 C ATOM 0 H ILE A 10 -2.041 -4.977 -12.893 1.00 25.00 H new ATOM 0 HA ILE A 10 -0.792 -3.040 -14.652 1.00 25.00 H new ATOM 0 HB ILE A 10 -3.636 -4.212 -14.542 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -1.886 -5.948 -14.880 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -2.974 -5.808 -16.246 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -3.845 -3.517 -16.922 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -3.591 -2.127 -15.841 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -2.244 -2.746 -16.826 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -0.661 -6.125 -16.998 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -1.260 -4.525 -17.497 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -0.155 -4.668 -16.110 1.00 25.00 H new ATOM 142 N CYS A 11 -3.082 -2.117 -12.501 1.00 25.00 N ATOM 143 CA CYS A 11 -3.911 -1.009 -11.982 1.00 25.00 C ATOM 144 C CYS A 11 -4.945 -0.637 -13.066 1.00 25.00 C ATOM 145 O CYS A 11 -5.196 -1.414 -13.981 1.00 25.00 O ATOM 146 CB CYS A 11 -3.059 0.205 -11.537 1.00 25.00 C ATOM 147 SG CYS A 11 -2.415 0.046 -9.842 1.00 25.00 S ATOM 0 H CYS A 11 -3.148 -2.972 -11.949 1.00 25.00 H new ATOM 0 HA CYS A 11 -4.430 -1.333 -11.080 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -2.223 0.327 -12.226 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -3.663 1.110 -11.606 1.00 25.00 H new ATOM 152 N SER A 12 -5.580 0.516 -12.936 1.00 25.00 N ATOM 153 CA SER A 12 -6.569 0.976 -13.905 1.00 25.00 C ATOM 154 C SER A 12 -6.582 2.480 -13.777 1.00 25.00 C ATOM 155 O SER A 12 -5.994 3.007 -12.836 1.00 25.00 O ATOM 156 CB SER A 12 -7.955 0.407 -13.589 1.00 25.00 C ATOM 157 OG SER A 12 -8.424 0.893 -12.342 1.00 25.00 O ATOM 0 H SER A 12 -5.427 1.160 -12.160 1.00 25.00 H new ATOM 0 HA SER A 12 -6.320 0.649 -14.914 1.00 25.00 H new ATOM 0 HB2 SER A 12 -8.655 0.681 -14.378 1.00 25.00 H new ATOM 0 HB3 SER A 12 -7.910 -0.682 -13.567 1.00 25.00 H new ATOM 0 HG SER A 12 -9.311 0.520 -12.158 1.00 25.00 H new ATOM 163 N LEU A 13 -7.259 3.177 -14.678 1.00 25.00 N ATOM 164 CA LEU A 13 -7.306 4.637 -14.614 1.00 25.00 C ATOM 165 C LEU A 13 -7.909 5.116 -13.288 1.00 25.00 C ATOM 166 O LEU A 13 -7.473 6.106 -12.739 1.00 25.00 O ATOM 167 CB LEU A 13 -8.072 5.212 -15.817 1.00 25.00 C ATOM 168 CG LEU A 13 -9.592 4.985 -15.896 1.00 25.00 C ATOM 169 CD1 LEU A 13 -10.344 6.223 -15.416 1.00 25.00 C ATOM 170 CD2 LEU A 13 -10.003 4.657 -17.327 1.00 25.00 C ATOM 0 H LEU A 13 -7.778 2.766 -15.454 1.00 25.00 H new ATOM 0 HA LEU A 13 -6.282 5.009 -14.660 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -7.896 6.287 -15.839 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -7.627 4.798 -16.722 1.00 25.00 H new ATOM 0 HG LEU A 13 -9.846 4.145 -15.249 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -11.417 6.044 -15.479 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -10.072 6.436 -14.382 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -10.081 7.075 -16.043 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -11.081 4.499 -17.369 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -9.732 5.485 -17.982 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -9.490 3.752 -17.655 1.00 25.00 H new ATOM 182 N TYR A 14 -8.855 4.368 -12.743 1.00 25.00 N ATOM 183 CA TYR A 14 -9.494 4.734 -11.481 1.00 25.00 C ATOM 184 C TYR A 14 -8.511 4.666 -10.317 1.00 25.00 C ATOM 185 O TYR A 14 -8.515 5.504 -9.430 1.00 25.00 O ATOM 186 CB TYR A 14 -10.669 3.797 -11.222 1.00 25.00 C ATOM 187 CG TYR A 14 -11.541 3.630 -12.442 1.00 25.00 C ATOM 188 CD1 TYR A 14 -12.441 4.643 -12.831 1.00 25.00 C ATOM 189 CD2 TYR A 14 -11.460 2.462 -13.229 1.00 25.00 C ATOM 190 CE1 TYR A 14 -13.246 4.493 -13.994 1.00 25.00 C ATOM 191 CE2 TYR A 14 -12.259 2.312 -14.395 1.00 25.00 C ATOM 192 CZ TYR A 14 -13.141 3.333 -14.766 1.00 25.00 C ATOM 193 OH TYR A 14 -13.904 3.190 -15.895 1.00 25.00 O ATOM 0 H TYR A 14 -9.201 3.501 -13.153 1.00 25.00 H new ATOM 0 HA TYR A 14 -9.846 5.763 -11.559 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -10.293 2.823 -10.909 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -11.268 4.187 -10.399 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -12.520 5.543 -12.239 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -10.782 1.672 -12.942 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -13.936 5.273 -14.279 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -12.186 1.415 -14.991 1.00 25.00 H new ATOM 0 HH TYR A 14 -13.708 2.327 -16.315 1.00 25.00 H new ATOM 203 N GLN A 15 -7.634 3.675 -10.353 1.00 25.00 N ATOM 204 CA GLN A 15 -6.604 3.532 -9.330 1.00 25.00 C ATOM 205 C GLN A 15 -5.592 4.665 -9.482 1.00 25.00 C ATOM 206 O GLN A 15 -5.112 5.229 -8.503 1.00 25.00 O ATOM 207 CB GLN A 15 -5.902 2.182 -9.481 1.00 25.00 C ATOM 208 CG GLN A 15 -6.827 0.984 -9.265 1.00 25.00 C ATOM 209 CD GLN A 15 -7.325 0.894 -7.837 1.00 25.00 C ATOM 210 OE1 GLN A 15 -6.546 0.913 -6.902 1.00 25.00 O ATOM 211 NE2 GLN A 15 -8.617 0.807 -7.666 1.00 25.00 N ATOM 0 H GLN A 15 -7.613 2.957 -11.078 1.00 25.00 H new ATOM 0 HA GLN A 15 -7.061 3.579 -8.342 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -5.465 2.118 -10.478 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -5.079 2.128 -8.768 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -7.679 1.059 -9.941 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -6.296 0.067 -9.521 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -9.239 0.794 -8.475 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -9.004 0.752 -6.724 1.00 25.00 H new ATOM 220 N LEU A 16 -5.301 5.010 -10.727 1.00 25.00 N ATOM 221 CA LEU A 16 -4.369 6.089 -11.045 1.00 25.00 C ATOM 222 C LEU A 16 -4.885 7.466 -10.603 1.00 25.00 C ATOM 223 O LEU A 16 -4.095 8.318 -10.230 1.00 25.00 O ATOM 224 CB LEU A 16 -4.026 6.080 -12.537 1.00 25.00 C ATOM 225 CG LEU A 16 -3.168 4.882 -12.996 1.00 25.00 C ATOM 226 CD1 LEU A 16 -3.072 4.848 -14.517 1.00 25.00 C ATOM 227 CD2 LEU A 16 -1.764 4.934 -12.405 1.00 25.00 C ATOM 0 H LEU A 16 -5.702 4.553 -11.546 1.00 25.00 H new ATOM 0 HA LEU A 16 -3.458 5.904 -10.475 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -4.954 6.085 -13.109 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -3.497 7.002 -12.780 1.00 25.00 H new ATOM 0 HG LEU A 16 -3.659 3.978 -12.637 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -2.464 3.997 -14.824 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -4.071 4.752 -14.943 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -2.613 5.770 -14.873 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -1.191 4.074 -12.752 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -1.269 5.852 -12.723 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -1.826 4.914 -11.317 1.00 25.00 H new ATOM 239 N GLU A 17 -6.196 7.684 -10.622 1.00 25.00 N ATOM 240 CA GLU A 17 -6.774 8.960 -10.169 1.00 25.00 C ATOM 241 C GLU A 17 -6.355 9.325 -8.740 1.00 25.00 C ATOM 242 O GLU A 17 -6.263 10.494 -8.407 1.00 25.00 O ATOM 243 CB GLU A 17 -8.306 8.910 -10.220 1.00 25.00 C ATOM 244 CG GLU A 17 -8.886 8.996 -11.621 1.00 25.00 C ATOM 245 CD GLU A 17 -10.374 8.787 -11.641 1.00 25.00 C ATOM 246 OE1 GLU A 17 -10.908 7.886 -12.231 1.00 25.00 O ATOM 247 OE2 GLU A 17 -11.033 9.675 -10.967 1.00 25.00 O ATOM 0 H GLU A 17 -6.882 7.001 -10.944 1.00 25.00 H new ATOM 0 HA GLU A 17 -6.391 9.721 -10.849 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -8.644 7.984 -9.755 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -8.705 9.730 -9.623 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -8.654 9.972 -12.048 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -8.409 8.249 -12.255 1.00 25.00 H new ATOM 255 N ASN A 18 -6.063 8.330 -7.912 1.00 25.00 N ATOM 256 CA ASN A 18 -5.633 8.579 -6.529 1.00 25.00 C ATOM 257 C ASN A 18 -4.331 9.387 -6.445 1.00 25.00 C ATOM 258 O ASN A 18 -4.093 10.082 -5.463 1.00 25.00 O ATOM 259 CB ASN A 18 -5.460 7.260 -5.782 1.00 25.00 C ATOM 260 CG ASN A 18 -6.769 6.572 -5.517 1.00 25.00 C ATOM 261 OD1 ASN A 18 -7.622 7.093 -4.828 1.00 25.00 O ATOM 262 ND2 ASN A 18 -6.935 5.404 -6.068 1.00 25.00 N ATOM 0 H ASN A 18 -6.114 7.344 -8.167 1.00 25.00 H new ATOM 0 HA ASN A 18 -6.418 9.175 -6.063 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -4.817 6.599 -6.363 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -4.953 7.446 -4.835 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -7.806 4.893 -5.927 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -6.194 5.000 -6.640 1.00 25.00 H new ATOM 269 N TYR A 19 -3.477 9.273 -7.456 1.00 25.00 N ATOM 270 CA TYR A 19 -2.198 9.997 -7.486 1.00 25.00 C ATOM 271 C TYR A 19 -2.434 11.507 -7.650 1.00 25.00 C ATOM 272 O TYR A 19 -1.562 12.313 -7.342 1.00 25.00 O ATOM 273 CB TYR A 19 -1.353 9.510 -8.661 1.00 25.00 C ATOM 274 CG TYR A 19 -0.724 8.143 -8.482 1.00 25.00 C ATOM 275 CD1 TYR A 19 -1.445 6.966 -8.763 1.00 25.00 C ATOM 276 CD2 TYR A 19 0.614 8.020 -8.060 1.00 25.00 C ATOM 277 CE1 TYR A 19 -0.840 5.694 -8.644 1.00 25.00 C ATOM 278 CE2 TYR A 19 1.222 6.745 -7.930 1.00 25.00 C ATOM 279 CZ TYR A 19 0.487 5.595 -8.231 1.00 25.00 C ATOM 280 OH TYR A 19 1.066 4.360 -8.119 1.00 25.00 O ATOM 0 H TYR A 19 -3.643 8.685 -8.273 1.00 25.00 H new ATOM 0 HA TYR A 19 -1.681 9.809 -6.545 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -1.978 9.490 -9.554 1.00 25.00 H new ATOM 0 HB3 TYR A 19 -0.560 10.236 -8.843 1.00 25.00 H new ATOM 0 HD1 TYR A 19 -2.477 7.037 -9.074 1.00 25.00 H new ATOM 0 HD2 TYR A 19 1.185 8.908 -7.832 1.00 25.00 H new ATOM 0 HE1 TYR A 19 -1.404 4.802 -8.872 1.00 25.00 H new ATOM 0 HE2 TYR A 19 2.247 6.663 -7.600 1.00 25.00 H new ATOM 0 HH TYR A 19 0.659 3.748 -8.767 1.00 25.00 H new ATOM 290 N CYS A 20 -3.613 11.874 -8.132 1.00 25.00 N ATOM 291 CA CYS A 20 -3.997 13.270 -8.311 1.00 25.00 C ATOM 292 C CYS A 20 -5.385 13.485 -7.710 1.00 25.00 C ATOM 293 O CYS A 20 -6.241 14.166 -8.265 1.00 25.00 O ATOM 294 CB CYS A 20 -3.979 13.626 -9.798 1.00 25.00 C ATOM 295 SG CYS A 20 -4.875 12.468 -10.885 1.00 25.00 S ATOM 0 H CYS A 20 -4.335 11.210 -8.412 1.00 25.00 H new ATOM 0 HA CYS A 20 -3.288 13.922 -7.801 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -4.407 14.621 -9.922 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -2.942 13.682 -10.129 1.00 25.00 H new ATOM 300 N ASN A 21 -5.587 12.875 -6.535 1.00 25.00 N ATOM 301 CA ASN A 21 -6.851 12.970 -5.791 1.00 25.00 C ATOM 302 C ASN A 21 -7.158 14.404 -5.367 1.00 25.00 C ATOM 303 O ASN A 21 -6.453 15.077 -4.643 1.00 25.00 O ATOM 304 CB ASN A 21 -6.839 12.052 -4.557 1.00 25.00 C ATOM 305 CG ASN A 21 -8.137 12.176 -3.815 1.00 25.00 C ATOM 306 OD1 ASN A 21 -9.214 12.004 -4.324 1.00 25.00 O ATOM 307 ND2 ASN A 21 -8.045 12.503 -2.535 1.00 25.00 N ATOM 308 OXT ASN A 21 -8.276 14.857 -5.828 1.00 25.00 O ATOM 0 H ASN A 21 -4.880 12.302 -6.073 1.00 25.00 H new ATOM 0 HA ASN A 21 -7.639 12.642 -6.469 1.00 25.00 H new ATOM 0 HB2 ASN A 21 -6.683 11.018 -4.864 1.00 25.00 H new ATOM 0 HB3 ASN A 21 -6.009 12.319 -3.903 1.00 25.00 H new ATOM 0 HD21 ASN A 21 -8.890 12.611 -1.974 1.00 25.00 H new ATOM 0 HD22 ASN A 21 -7.129 12.647 -2.110 1.00 25.00 H new ATOM 317 N PHE B 1 -6.656 3.553 -23.535 1.00 25.00 N ATOM 318 CA PHE B 1 -5.726 2.953 -22.538 1.00 25.00 C ATOM 319 C PHE B 1 -5.440 1.512 -22.912 1.00 25.00 C ATOM 320 O PHE B 1 -6.283 0.885 -23.527 1.00 25.00 O ATOM 321 CB PHE B 1 -6.365 3.019 -21.145 1.00 25.00 C ATOM 322 CG PHE B 1 -5.373 2.934 -20.011 1.00 25.00 C ATOM 323 CD1 PHE B 1 -4.786 4.105 -19.489 1.00 25.00 C ATOM 324 CD2 PHE B 1 -5.038 1.688 -19.441 1.00 25.00 C ATOM 325 CE1 PHE B 1 -3.870 4.038 -18.410 1.00 25.00 C ATOM 326 CE2 PHE B 1 -4.118 1.610 -18.364 1.00 25.00 C ATOM 327 CZ PHE B 1 -3.537 2.788 -17.847 1.00 25.00 C ATOM 0 H1 PHE B 1 -6.160 4.293 -24.071 1.00 25.00 H new ATOM 0 H2 PHE B 1 -6.988 2.815 -24.188 1.00 25.00 H new ATOM 0 H3 PHE B 1 -7.471 3.971 -23.042 1.00 25.00 H new ATOM 0 HA PHE B 1 -4.788 3.508 -22.529 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -6.924 3.951 -21.056 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -7.084 2.206 -21.047 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -5.038 5.064 -19.917 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -5.486 0.785 -19.828 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -3.427 4.942 -18.019 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -3.862 0.650 -17.940 1.00 25.00 H new ATOM 0 HZ PHE B 1 -2.840 2.733 -17.024 1.00 25.00 H new ATOM 339 N VAL B 2 -4.265 0.995 -22.578 1.00 25.00 N ATOM 340 CA VAL B 2 -3.924 -0.399 -22.873 1.00 25.00 C ATOM 341 C VAL B 2 -3.202 -0.938 -21.642 1.00 25.00 C ATOM 342 O VAL B 2 -2.485 -0.192 -20.968 1.00 25.00 O ATOM 343 CB VAL B 2 -3.059 -0.524 -24.182 1.00 25.00 C ATOM 344 CG1 VAL B 2 -1.689 0.161 -24.032 1.00 25.00 C ATOM 345 CG2 VAL B 2 -2.876 -1.994 -24.585 1.00 25.00 C ATOM 0 H VAL B 2 -3.529 1.517 -22.102 1.00 25.00 H new ATOM 0 HA VAL B 2 -4.820 -0.987 -23.073 1.00 25.00 H new ATOM 0 HB VAL B 2 -3.605 -0.010 -24.973 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -1.124 0.051 -24.958 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -1.833 1.220 -23.818 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -1.138 -0.303 -23.214 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -2.275 -2.050 -25.492 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -2.372 -2.531 -23.782 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -3.851 -2.445 -24.767 1.00 25.00 H new ATOM 355 N ASN B 3 -3.447 -2.197 -21.306 1.00 25.00 N ATOM 356 CA ASN B 3 -2.870 -2.793 -20.104 1.00 25.00 C ATOM 357 C ASN B 3 -1.366 -2.917 -20.211 1.00 25.00 C ATOM 358 O ASN B 3 -0.850 -3.485 -21.168 1.00 25.00 O ATOM 359 CB ASN B 3 -3.428 -4.196 -19.860 1.00 25.00 C ATOM 360 CG ASN B 3 -4.877 -4.181 -19.441 1.00 25.00 C ATOM 361 OD1 ASN B 3 -5.425 -3.145 -19.111 1.00 25.00 O ATOM 362 ND2 ASN B 3 -5.504 -5.325 -19.462 1.00 25.00 N ATOM 0 H ASN B 3 -4.040 -2.827 -21.847 1.00 25.00 H new ATOM 0 HA ASN B 3 -3.133 -2.130 -19.280 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -3.323 -4.788 -20.769 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -2.836 -4.689 -19.089 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -6.488 -5.372 -19.196 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -5.011 -6.172 -19.744 1.00 25.00 H new ATOM 369 N GLN B 4 -0.676 -2.414 -19.205 1.00 25.00 N ATOM 370 CA GLN B 4 0.764 -2.526 -19.111 1.00 25.00 C ATOM 371 C GLN B 4 1.093 -2.294 -17.647 1.00 25.00 C ATOM 372 O GLN B 4 0.413 -1.528 -16.977 1.00 25.00 O ATOM 373 CB GLN B 4 1.443 -1.468 -20.000 1.00 25.00 C ATOM 374 CG GLN B 4 0.982 -0.041 -19.717 1.00 25.00 C ATOM 375 CD GLN B 4 1.532 0.952 -20.701 1.00 25.00 C ATOM 376 OE1 GLN B 4 2.683 1.362 -20.618 1.00 25.00 O ATOM 377 NE2 GLN B 4 0.713 1.358 -21.632 1.00 25.00 N ATOM 0 H GLN B 4 -1.103 -1.913 -18.426 1.00 25.00 H new ATOM 0 HA GLN B 4 1.121 -3.498 -19.452 1.00 25.00 H new ATOM 0 HB2 GLN B 4 2.522 -1.526 -19.859 1.00 25.00 H new ATOM 0 HB3 GLN B 4 1.245 -1.704 -21.046 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -0.107 -0.004 -19.740 1.00 25.00 H new ATOM 0 HG3 GLN B 4 1.289 0.243 -18.710 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -0.239 0.993 -21.668 1.00 25.00 H new ATOM 0 HE22 GLN B 4 1.025 2.040 -22.323 1.00 25.00 H new ATOM 386 N HIS B 5 2.124 -2.954 -17.148 1.00 25.00 N ATOM 387 CA HIS B 5 2.616 -2.665 -15.799 1.00 25.00 C ATOM 388 C HIS B 5 3.318 -1.304 -15.809 1.00 25.00 C ATOM 389 O HIS B 5 3.922 -0.923 -16.816 1.00 25.00 O ATOM 390 CB HIS B 5 3.573 -3.762 -15.345 1.00 25.00 C ATOM 391 CG HIS B 5 2.912 -5.095 -15.203 1.00 25.00 C ATOM 392 ND1 HIS B 5 1.755 -5.292 -14.473 1.00 25.00 N ATOM 393 CD2 HIS B 5 3.214 -6.316 -15.691 1.00 25.00 C ATOM 394 CE1 HIS B 5 1.403 -6.570 -14.557 1.00 25.00 C ATOM 395 NE2 HIS B 5 2.276 -7.202 -15.276 1.00 25.00 N ATOM 0 H HIS B 5 2.635 -3.685 -17.643 1.00 25.00 H new ATOM 0 HA HIS B 5 1.782 -2.634 -15.098 1.00 25.00 H new ATOM 0 HB2 HIS B 5 4.390 -3.843 -16.062 1.00 25.00 H new ATOM 0 HB3 HIS B 5 4.014 -3.478 -14.390 1.00 25.00 H new ATOM 0 HD2 HIS B 5 4.066 -6.550 -16.312 1.00 25.00 H new ATOM 0 HE1 HIS B 5 0.530 -7.011 -14.100 1.00 25.00 H new ATOM 0 HE2 HIS B 5 2.260 -8.198 -15.493 1.00 25.00 H new ATOM 404 N LEU B 6 3.202 -0.556 -14.719 1.00 25.00 N ATOM 405 CA LEU B 6 3.707 0.816 -14.656 1.00 25.00 C ATOM 406 C LEU B 6 4.598 1.049 -13.429 1.00 25.00 C ATOM 407 O LEU B 6 4.107 1.205 -12.321 1.00 25.00 O ATOM 408 CB LEU B 6 2.500 1.759 -14.562 1.00 25.00 C ATOM 409 CG LEU B 6 1.456 1.708 -15.690 1.00 25.00 C ATOM 410 CD1 LEU B 6 0.220 2.484 -15.262 1.00 25.00 C ATOM 411 CD2 LEU B 6 2.007 2.278 -16.996 1.00 25.00 C ATOM 0 H LEU B 6 2.759 -0.877 -13.858 1.00 25.00 H new ATOM 0 HA LEU B 6 4.307 1.002 -15.547 1.00 25.00 H new ATOM 0 HB2 LEU B 6 1.987 1.553 -13.623 1.00 25.00 H new ATOM 0 HB3 LEU B 6 2.877 2.780 -14.502 1.00 25.00 H new ATOM 0 HG LEU B 6 1.198 0.665 -15.872 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -0.524 2.451 -16.058 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -0.195 2.037 -14.359 1.00 25.00 H new ATOM 0 HD13 LEU B 6 0.492 3.520 -15.062 1.00 25.00 H new ATOM 0 HD21 LEU B 6 1.240 2.224 -17.769 1.00 25.00 H new ATOM 0 HD22 LEU B 6 2.298 3.318 -16.845 1.00 25.00 H new ATOM 0 HD23 LEU B 6 2.877 1.699 -17.307 1.00 25.00 H new ATOM 423 N CYS B 7 5.908 1.133 -13.640 1.00 25.00 N ATOM 424 CA CYS B 7 6.852 1.334 -12.527 1.00 25.00 C ATOM 425 C CYS B 7 7.603 2.669 -12.598 1.00 25.00 C ATOM 426 O CYS B 7 7.492 3.506 -11.712 1.00 25.00 O ATOM 427 CB CYS B 7 7.874 0.190 -12.509 1.00 25.00 C ATOM 428 SG CYS B 7 7.123 -1.469 -12.471 1.00 25.00 S ATOM 0 H CYS B 7 6.345 1.067 -14.559 1.00 25.00 H new ATOM 0 HA CYS B 7 6.257 1.347 -11.614 1.00 25.00 H new ATOM 0 HB2 CYS B 7 8.510 0.270 -13.390 1.00 25.00 H new ATOM 0 HB3 CYS B 7 8.520 0.306 -11.638 1.00 25.00 H new ATOM 433 N GLY B 8 8.396 2.840 -13.652 1.00 25.00 N ATOM 434 CA GLY B 8 9.204 4.043 -13.810 1.00 25.00 C ATOM 435 C GLY B 8 8.473 5.151 -14.541 1.00 25.00 C ATOM 436 O GLY B 8 7.315 5.434 -14.257 1.00 25.00 O ATOM 0 H GLY B 8 8.496 2.162 -14.407 1.00 25.00 H new ATOM 0 HA2 GLY B 8 9.508 4.402 -12.827 1.00 25.00 H new ATOM 0 HA3 GLY B 8 10.115 3.794 -14.355 1.00 25.00 H new ATOM 440 N SER B 9 9.126 5.733 -15.538 1.00 25.00 N ATOM 441 CA SER B 9 8.546 6.809 -16.352 1.00 25.00 C ATOM 442 C SER B 9 7.207 6.430 -16.982 1.00 25.00 C ATOM 443 O SER B 9 6.367 7.282 -17.225 1.00 25.00 O ATOM 444 CB SER B 9 9.539 7.159 -17.452 1.00 25.00 C ATOM 445 OG SER B 9 10.564 6.174 -17.492 1.00 25.00 O ATOM 0 H SER B 9 10.075 5.477 -15.811 1.00 25.00 H new ATOM 0 HA SER B 9 8.353 7.658 -15.696 1.00 25.00 H new ATOM 0 HB2 SER B 9 9.030 7.210 -18.414 1.00 25.00 H new ATOM 0 HB3 SER B 9 9.971 8.143 -17.268 1.00 25.00 H new ATOM 0 HG SER B 9 11.204 6.396 -18.200 1.00 25.00 H new ATOM 451 N HIS B 10 6.983 5.139 -17.187 1.00 25.00 N ATOM 452 CA HIS B 10 5.700 4.655 -17.702 1.00 25.00 C ATOM 453 C HIS B 10 4.533 5.096 -16.816 1.00 25.00 C ATOM 454 O HIS B 10 3.479 5.452 -17.322 1.00 25.00 O ATOM 455 CB HIS B 10 5.714 3.128 -17.780 1.00 25.00 C ATOM 456 CG HIS B 10 6.183 2.599 -19.098 1.00 25.00 C ATOM 457 ND1 HIS B 10 5.323 2.042 -20.048 1.00 25.00 N ATOM 458 CD2 HIS B 10 7.419 2.510 -19.659 1.00 25.00 C ATOM 459 CE1 HIS B 10 6.034 1.655 -21.095 1.00 25.00 C ATOM 460 NE2 HIS B 10 7.295 1.929 -20.884 1.00 25.00 N ATOM 0 H HIS B 10 7.669 4.406 -17.006 1.00 25.00 H new ATOM 0 HA HIS B 10 5.562 5.084 -18.695 1.00 25.00 H new ATOM 0 HB2 HIS B 10 6.358 2.738 -16.992 1.00 25.00 H new ATOM 0 HB3 HIS B 10 4.709 2.754 -17.585 1.00 25.00 H new ATOM 0 HD1 HIS B 10 4.312 1.949 -19.950 1.00 25.00 H new ATOM 0 HD2 HIS B 10 8.342 2.844 -19.209 1.00 25.00 H new ATOM 0 HE1 HIS B 10 5.636 1.187 -21.983 1.00 25.00 H new ATOM 469 N LEU B 11 4.725 5.077 -15.504 1.00 25.00 N ATOM 470 CA LEU B 11 3.671 5.460 -14.565 1.00 25.00 C ATOM 471 C LEU B 11 3.365 6.944 -14.705 1.00 25.00 C ATOM 472 O LEU B 11 2.213 7.347 -14.727 1.00 25.00 O ATOM 473 CB LEU B 11 4.120 5.130 -13.131 1.00 25.00 C ATOM 474 CG LEU B 11 3.132 5.397 -11.980 1.00 25.00 C ATOM 475 CD1 LEU B 11 1.790 4.710 -12.182 1.00 25.00 C ATOM 476 CD2 LEU B 11 3.757 4.897 -10.685 1.00 25.00 C ATOM 0 H LEU B 11 5.602 4.800 -15.062 1.00 25.00 H new ATOM 0 HA LEU B 11 2.762 4.901 -14.787 1.00 25.00 H new ATOM 0 HB2 LEU B 11 4.389 4.074 -13.101 1.00 25.00 H new ATOM 0 HB3 LEU B 11 5.029 5.696 -12.928 1.00 25.00 H new ATOM 0 HG LEU B 11 2.941 6.470 -11.947 1.00 25.00 H new ATOM 0 HD11 LEU B 11 1.136 4.935 -11.340 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.332 5.070 -13.103 1.00 25.00 H new ATOM 0 HD13 LEU B 11 1.939 3.632 -12.248 1.00 25.00 H new ATOM 0 HD21 LEU B 11 3.072 5.077 -9.857 1.00 25.00 H new ATOM 0 HD22 LEU B 11 3.955 3.828 -10.766 1.00 25.00 H new ATOM 0 HD23 LEU B 11 4.692 5.427 -10.504 1.00 25.00 H new ATOM 488 N VAL B 12 4.406 7.742 -14.866 1.00 25.00 N ATOM 489 CA VAL B 12 4.259 9.186 -15.039 1.00 25.00 C ATOM 490 C VAL B 12 3.495 9.492 -16.332 1.00 25.00 C ATOM 491 O VAL B 12 2.588 10.316 -16.349 1.00 25.00 O ATOM 492 CB VAL B 12 5.661 9.864 -15.072 1.00 25.00 C ATOM 493 CG1 VAL B 12 5.544 11.372 -15.237 1.00 25.00 C ATOM 494 CG2 VAL B 12 6.439 9.536 -13.779 1.00 25.00 C ATOM 0 H VAL B 12 5.372 7.416 -14.881 1.00 25.00 H new ATOM 0 HA VAL B 12 3.693 9.584 -14.197 1.00 25.00 H new ATOM 0 HB VAL B 12 6.203 9.470 -15.932 1.00 25.00 H new ATOM 0 HG11 VAL B 12 6.540 11.814 -15.256 1.00 25.00 H new ATOM 0 HG12 VAL B 12 5.029 11.597 -16.171 1.00 25.00 H new ATOM 0 HG13 VAL B 12 4.979 11.787 -14.402 1.00 25.00 H new ATOM 0 HG21 VAL B 12 7.418 10.015 -13.812 1.00 25.00 H new ATOM 0 HG22 VAL B 12 5.884 9.905 -12.917 1.00 25.00 H new ATOM 0 HG23 VAL B 12 6.566 8.457 -13.694 1.00 25.00 H new ATOM 504 N GLU B 13 3.827 8.792 -17.406 1.00 25.00 N ATOM 505 CA GLU B 13 3.147 9.002 -18.686 1.00 25.00 C ATOM 506 C GLU B 13 1.682 8.581 -18.617 1.00 25.00 C ATOM 507 O GLU B 13 0.829 9.167 -19.273 1.00 25.00 O ATOM 508 CB GLU B 13 3.856 8.237 -19.806 1.00 25.00 C ATOM 509 CG GLU B 13 5.255 8.772 -20.119 1.00 25.00 C ATOM 510 CD GLU B 13 5.255 10.244 -20.419 1.00 25.00 C ATOM 511 OE1 GLU B 13 5.861 11.050 -19.777 1.00 25.00 O ATOM 512 OE2 GLU B 13 4.527 10.570 -21.427 1.00 25.00 O ATOM 0 H GLU B 13 4.556 8.079 -17.423 1.00 25.00 H new ATOM 0 HA GLU B 13 3.185 10.069 -18.904 1.00 25.00 H new ATOM 0 HB2 GLU B 13 3.932 7.186 -19.526 1.00 25.00 H new ATOM 0 HB3 GLU B 13 3.247 8.284 -20.709 1.00 25.00 H new ATOM 0 HG2 GLU B 13 5.913 8.577 -19.272 1.00 25.00 H new ATOM 0 HG3 GLU B 13 5.665 8.231 -20.972 1.00 25.00 H new ATOM 520 N ALA B 14 1.384 7.582 -17.800 1.00 25.00 N ATOM 521 CA ALA B 14 0.011 7.139 -17.631 1.00 25.00 C ATOM 522 C ALA B 14 -0.770 8.200 -16.854 1.00 25.00 C ATOM 523 O ALA B 14 -1.922 8.485 -17.161 1.00 25.00 O ATOM 524 CB ALA B 14 -0.020 5.802 -16.899 1.00 25.00 C ATOM 0 H ALA B 14 2.070 7.067 -17.248 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.453 7.003 -18.608 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.054 5.478 -16.777 1.00 25.00 H new ATOM 0 HB2 ALA B 14 0.528 5.058 -17.477 1.00 25.00 H new ATOM 0 HB3 ALA B 14 0.444 5.913 -15.919 1.00 25.00 H new ATOM 530 N LEU B 15 -0.128 8.792 -15.857 1.00 25.00 N ATOM 531 CA LEU B 15 -0.766 9.820 -15.038 1.00 25.00 C ATOM 532 C LEU B 15 -1.087 11.075 -15.837 1.00 25.00 C ATOM 533 O LEU B 15 -2.115 11.693 -15.598 1.00 25.00 O ATOM 534 CB LEU B 15 0.117 10.177 -13.838 1.00 25.00 C ATOM 535 CG LEU B 15 0.160 9.140 -12.703 1.00 25.00 C ATOM 536 CD1 LEU B 15 1.167 9.543 -11.631 1.00 25.00 C ATOM 537 CD2 LEU B 15 -1.210 8.982 -12.095 1.00 25.00 C ATOM 0 H LEU B 15 0.834 8.580 -15.593 1.00 25.00 H new ATOM 0 HA LEU B 15 -1.709 9.404 -14.683 1.00 25.00 H new ATOM 0 HB2 LEU B 15 1.134 10.338 -14.195 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.230 11.124 -13.425 1.00 25.00 H new ATOM 0 HG LEU B 15 0.477 8.186 -13.125 1.00 25.00 H new ATOM 0 HD11 LEU B 15 1.177 8.792 -10.841 1.00 25.00 H new ATOM 0 HD12 LEU B 15 2.160 9.617 -12.074 1.00 25.00 H new ATOM 0 HD13 LEU B 15 0.885 10.508 -11.211 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -1.169 8.246 -11.292 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -1.542 9.939 -11.693 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -1.911 8.647 -12.860 1.00 25.00 H new ATOM 549 N TYR B 16 -0.273 11.406 -16.831 1.00 25.00 N ATOM 550 CA TYR B 16 -0.576 12.547 -17.701 1.00 25.00 C ATOM 551 C TYR B 16 -1.930 12.365 -18.374 1.00 25.00 C ATOM 552 O TYR B 16 -2.693 13.309 -18.513 1.00 25.00 O ATOM 553 CB TYR B 16 0.489 12.718 -18.791 1.00 25.00 C ATOM 554 CG TYR B 16 1.676 13.558 -18.375 1.00 25.00 C ATOM 555 CD1 TYR B 16 1.544 14.953 -18.203 1.00 25.00 C ATOM 556 CD2 TYR B 16 2.944 12.977 -18.174 1.00 25.00 C ATOM 557 CE1 TYR B 16 2.659 15.747 -17.823 1.00 25.00 C ATOM 558 CE2 TYR B 16 4.061 13.772 -17.806 1.00 25.00 C ATOM 559 CZ TYR B 16 3.904 15.148 -17.630 1.00 25.00 C ATOM 560 OH TYR B 16 4.981 15.918 -17.275 1.00 25.00 O ATOM 0 H TYR B 16 0.591 10.913 -17.057 1.00 25.00 H new ATOM 0 HA TYR B 16 -0.590 13.435 -17.069 1.00 25.00 H new ATOM 0 HB2 TYR B 16 0.844 11.733 -19.093 1.00 25.00 H new ATOM 0 HB3 TYR B 16 0.026 13.173 -19.667 1.00 25.00 H new ATOM 0 HD1 TYR B 16 0.584 15.422 -18.362 1.00 25.00 H new ATOM 0 HD2 TYR B 16 3.068 11.912 -18.302 1.00 25.00 H new ATOM 0 HE1 TYR B 16 2.543 16.812 -17.684 1.00 25.00 H new ATOM 0 HE2 TYR B 16 5.029 13.314 -17.663 1.00 25.00 H new ATOM 0 HH TYR B 16 5.773 15.349 -17.179 1.00 25.00 H new ATOM 570 N LEU B 17 -2.237 11.144 -18.786 1.00 25.00 N ATOM 571 CA LEU B 17 -3.519 10.871 -19.433 1.00 25.00 C ATOM 572 C LEU B 17 -4.691 10.919 -18.461 1.00 25.00 C ATOM 573 O LEU B 17 -5.757 11.427 -18.784 1.00 25.00 O ATOM 574 CB LEU B 17 -3.508 9.486 -20.070 1.00 25.00 C ATOM 575 CG LEU B 17 -2.465 9.218 -21.166 1.00 25.00 C ATOM 576 CD1 LEU B 17 -2.487 7.729 -21.526 1.00 25.00 C ATOM 577 CD2 LEU B 17 -2.729 10.060 -22.416 1.00 25.00 C ATOM 0 H LEU B 17 -1.627 10.333 -18.687 1.00 25.00 H new ATOM 0 HA LEU B 17 -3.649 11.652 -20.183 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -3.359 8.752 -19.278 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -4.496 9.302 -20.493 1.00 25.00 H new ATOM 0 HG LEU B 17 -1.484 9.498 -20.782 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.749 7.532 -22.304 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -2.250 7.137 -20.642 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -3.478 7.457 -21.889 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -1.971 9.842 -23.168 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -3.715 9.820 -22.815 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -2.690 11.118 -22.157 1.00 25.00 H new ATOM 589 N VAL B 18 -4.513 10.311 -17.300 1.00 25.00 N ATOM 590 CA VAL B 18 -5.609 10.144 -16.345 1.00 25.00 C ATOM 591 C VAL B 18 -5.928 11.444 -15.621 1.00 25.00 C ATOM 592 O VAL B 18 -7.093 11.815 -15.461 1.00 25.00 O ATOM 593 CB VAL B 18 -5.257 9.041 -15.309 1.00 25.00 C ATOM 594 CG1 VAL B 18 -6.353 8.899 -14.256 1.00 25.00 C ATOM 595 CG2 VAL B 18 -5.058 7.698 -16.029 1.00 25.00 C ATOM 0 H VAL B 18 -3.622 9.923 -16.991 1.00 25.00 H new ATOM 0 HA VAL B 18 -6.492 9.846 -16.910 1.00 25.00 H new ATOM 0 HB VAL B 18 -4.335 9.332 -14.805 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -6.077 8.119 -13.546 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -6.475 9.845 -13.728 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -7.292 8.631 -14.741 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -4.811 6.927 -15.299 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -5.976 7.425 -16.549 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -4.245 7.789 -16.750 1.00 25.00 H new ATOM 605 N CYS B 19 -4.895 12.148 -15.194 1.00 25.00 N ATOM 606 CA CYS B 19 -5.077 13.393 -14.468 1.00 25.00 C ATOM 607 C CYS B 19 -5.253 14.547 -15.450 1.00 25.00 C ATOM 608 O CYS B 19 -5.713 15.627 -15.079 1.00 25.00 O ATOM 609 CB CYS B 19 -3.888 13.619 -13.545 1.00 25.00 C ATOM 610 SG CYS B 19 -3.595 12.192 -12.440 1.00 25.00 S ATOM 0 H CYS B 19 -3.921 11.879 -15.337 1.00 25.00 H new ATOM 0 HA CYS B 19 -5.978 13.338 -13.856 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -2.995 13.803 -14.143 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -4.060 14.513 -12.945 1.00 25.00 H new ATOM 615 N GLY B 20 -4.955 14.295 -16.719 1.00 25.00 N ATOM 616 CA GLY B 20 -5.200 15.279 -17.759 1.00 25.00 C ATOM 617 C GLY B 20 -4.627 16.658 -17.491 1.00 25.00 C ATOM 618 O GLY B 20 -3.511 16.827 -17.008 1.00 25.00 O ATOM 0 H GLY B 20 -4.545 13.421 -17.049 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -4.784 14.906 -18.695 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -6.276 15.372 -17.903 1.00 25.00 H new ATOM 622 N GLU B 21 -5.431 17.660 -17.811 1.00 25.00 N ATOM 623 CA GLU B 21 -5.044 19.067 -17.695 1.00 25.00 C ATOM 624 C GLU B 21 -4.919 19.546 -16.250 1.00 25.00 C ATOM 625 O GLU B 21 -4.438 20.644 -16.004 1.00 25.00 O ATOM 626 CB GLU B 21 -6.092 19.955 -18.394 1.00 25.00 C ATOM 627 CG GLU B 21 -6.400 19.584 -19.858 1.00 25.00 C ATOM 628 CD GLU B 21 -7.436 18.490 -19.985 1.00 25.00 C ATOM 629 OE1 GLU B 21 -7.962 17.942 -19.036 1.00 25.00 O ATOM 630 OE2 GLU B 21 -7.692 18.164 -21.208 1.00 25.00 O ATOM 0 H GLU B 21 -6.379 17.524 -18.162 1.00 25.00 H new ATOM 0 HA GLU B 21 -4.064 19.148 -18.165 1.00 25.00 H new ATOM 0 HB2 GLU B 21 -7.019 19.912 -17.823 1.00 25.00 H new ATOM 0 HB3 GLU B 21 -5.747 20.988 -18.363 1.00 25.00 H new ATOM 0 HG2 GLU B 21 -6.750 20.471 -20.386 1.00 25.00 H new ATOM 0 HG3 GLU B 21 -5.480 19.264 -20.347 1.00 25.00 H new ATOM 638 N ARG B 22 -5.394 18.752 -15.299 1.00 25.00 N ATOM 639 CA ARG B 22 -5.384 19.157 -13.890 1.00 25.00 C ATOM 640 C ARG B 22 -3.995 18.965 -13.293 1.00 25.00 C ATOM 641 O ARG B 22 -3.659 19.576 -12.287 1.00 25.00 O ATOM 642 CB ARG B 22 -6.412 18.356 -13.075 1.00 25.00 C ATOM 643 CG ARG B 22 -7.894 18.715 -13.360 1.00 25.00 C ATOM 644 CD ARG B 22 -8.476 18.048 -14.624 1.00 25.00 C ATOM 645 NE ARG B 22 -8.489 16.581 -14.510 1.00 25.00 N ATOM 646 CZ ARG B 22 -8.770 15.732 -15.493 1.00 25.00 C ATOM 647 NH1 ARG B 22 -9.086 16.132 -16.701 1.00 25.00 N ATOM 648 NH2 ARG B 22 -8.725 14.452 -15.253 1.00 25.00 N ATOM 0 H ARG B 22 -5.790 17.828 -15.471 1.00 25.00 H new ATOM 0 HA ARG B 22 -5.653 20.212 -13.845 1.00 25.00 H new ATOM 0 HB2 ARG B 22 -6.265 17.295 -13.275 1.00 25.00 H new ATOM 0 HB3 ARG B 22 -6.213 18.511 -12.014 1.00 25.00 H new ATOM 0 HG2 ARG B 22 -8.498 18.426 -12.500 1.00 25.00 H new ATOM 0 HG3 ARG B 22 -7.981 19.797 -13.461 1.00 25.00 H new ATOM 0 HD2 ARG B 22 -9.491 18.409 -14.791 1.00 25.00 H new ATOM 0 HD3 ARG B 22 -7.887 18.340 -15.493 1.00 25.00 H new ATOM 0 HE ARG B 22 -8.263 16.182 -13.599 1.00 25.00 H new ATOM 0 HH11 ARG B 22 -9.123 17.129 -16.915 1.00 25.00 H new ATOM 0 HH12 ARG B 22 -9.295 15.447 -17.427 1.00 25.00 H new ATOM 0 HH21 ARG B 22 -8.477 14.116 -14.322 1.00 25.00 H new ATOM 0 HH22 ARG B 22 -8.938 13.786 -15.996 1.00 25.00 H new ATOM 662 N GLY B 23 -3.188 18.136 -13.937 1.00 25.00 N ATOM 663 CA GLY B 23 -1.841 17.878 -13.455 1.00 25.00 C ATOM 664 C GLY B 23 -1.826 16.862 -12.330 1.00 25.00 C ATOM 665 O GLY B 23 -2.871 16.369 -11.911 1.00 25.00 O ATOM 0 H GLY B 23 -3.440 17.634 -14.788 1.00 25.00 H new ATOM 0 HA2 GLY B 23 -1.224 17.517 -14.278 1.00 25.00 H new ATOM 0 HA3 GLY B 23 -1.395 18.810 -13.108 1.00 25.00 H new ATOM 669 N PHE B 24 -0.632 16.518 -11.872 1.00 25.00 N ATOM 670 CA PHE B 24 -0.441 15.514 -10.827 1.00 25.00 C ATOM 671 C PHE B 24 0.967 15.690 -10.289 1.00 25.00 C ATOM 672 O PHE B 24 1.734 16.494 -10.819 1.00 25.00 O ATOM 673 CB PHE B 24 -0.599 14.100 -11.397 1.00 25.00 C ATOM 674 CG PHE B 24 0.416 13.751 -12.439 1.00 25.00 C ATOM 675 CD1 PHE B 24 0.216 14.119 -13.778 1.00 25.00 C ATOM 676 CD2 PHE B 24 1.576 13.041 -12.091 1.00 25.00 C ATOM 677 CE1 PHE B 24 1.168 13.794 -14.763 1.00 25.00 C ATOM 678 CE2 PHE B 24 2.531 12.698 -13.067 1.00 25.00 C ATOM 679 CZ PHE B 24 2.326 13.080 -14.412 1.00 25.00 C ATOM 0 H PHE B 24 0.238 16.927 -12.214 1.00 25.00 H new ATOM 0 HA PHE B 24 -1.186 15.642 -10.041 1.00 25.00 H new ATOM 0 HB2 PHE B 24 -0.531 13.380 -10.581 1.00 25.00 H new ATOM 0 HB3 PHE B 24 -1.596 14.001 -11.827 1.00 25.00 H new ATOM 0 HD1 PHE B 24 -0.678 14.657 -14.056 1.00 25.00 H new ATOM 0 HD2 PHE B 24 1.738 12.754 -11.062 1.00 25.00 H new ATOM 0 HE1 PHE B 24 1.008 14.093 -15.788 1.00 25.00 H new ATOM 0 HE2 PHE B 24 3.416 12.145 -12.789 1.00 25.00 H new ATOM 0 HZ PHE B 24 3.056 12.824 -15.166 1.00 25.00 H new ATOM 689 N PHE B 25 1.326 14.898 -9.292 1.00 25.00 N ATOM 690 CA PHE B 25 2.683 14.890 -8.760 1.00 25.00 C ATOM 691 C PHE B 25 3.067 13.430 -8.578 1.00 25.00 C ATOM 692 O PHE B 25 2.206 12.550 -8.617 1.00 25.00 O ATOM 693 CB PHE B 25 2.759 15.637 -7.424 1.00 25.00 C ATOM 694 CG PHE B 25 2.164 14.872 -6.270 1.00 25.00 C ATOM 695 CD1 PHE B 25 0.769 14.821 -6.078 1.00 25.00 C ATOM 696 CD2 PHE B 25 3.003 14.186 -5.365 1.00 25.00 C ATOM 697 CE1 PHE B 25 0.213 14.086 -5.005 1.00 25.00 C ATOM 698 CE2 PHE B 25 2.457 13.452 -4.284 1.00 25.00 C ATOM 699 CZ PHE B 25 1.058 13.401 -4.107 1.00 25.00 C ATOM 0 H PHE B 25 0.692 14.246 -8.830 1.00 25.00 H new ATOM 0 HA PHE B 25 3.366 15.398 -9.441 1.00 25.00 H new ATOM 0 HB2 PHE B 25 3.802 15.861 -7.201 1.00 25.00 H new ATOM 0 HB3 PHE B 25 2.242 16.592 -7.521 1.00 25.00 H new ATOM 0 HD1 PHE B 25 0.117 15.349 -6.758 1.00 25.00 H new ATOM 0 HD2 PHE B 25 4.074 14.221 -5.499 1.00 25.00 H new ATOM 0 HE1 PHE B 25 -0.858 14.049 -4.873 1.00 25.00 H new ATOM 0 HE2 PHE B 25 3.109 12.933 -3.597 1.00 25.00 H new ATOM 0 HZ PHE B 25 0.636 12.839 -3.287 1.00 25.00 H new ATOM 709 N TYR B 26 4.345 13.163 -8.378 1.00 25.00 N ATOM 710 CA TYR B 26 4.817 11.806 -8.161 1.00 25.00 C ATOM 711 C TYR B 26 6.025 11.883 -7.246 1.00 25.00 C ATOM 712 O TYR B 26 6.722 12.891 -7.238 1.00 25.00 O ATOM 713 CB TYR B 26 5.189 11.153 -9.498 1.00 25.00 C ATOM 714 CG TYR B 26 5.630 9.711 -9.355 1.00 25.00 C ATOM 715 CD1 TYR B 26 4.781 8.753 -8.759 1.00 25.00 C ATOM 716 CD2 TYR B 26 6.901 9.296 -9.800 1.00 25.00 C ATOM 717 CE1 TYR B 26 5.202 7.409 -8.603 1.00 25.00 C ATOM 718 CE2 TYR B 26 7.318 7.943 -9.655 1.00 25.00 C ATOM 719 CZ TYR B 26 6.465 7.018 -9.050 1.00 25.00 C ATOM 720 OH TYR B 26 6.854 5.713 -8.905 1.00 25.00 O ATOM 0 H TYR B 26 5.079 13.872 -8.361 1.00 25.00 H new ATOM 0 HA TYR B 26 4.038 11.196 -7.705 1.00 25.00 H new ATOM 0 HB2 TYR B 26 4.331 11.199 -10.169 1.00 25.00 H new ATOM 0 HB3 TYR B 26 5.990 11.727 -9.965 1.00 25.00 H new ATOM 0 HD1 TYR B 26 3.800 9.048 -8.418 1.00 25.00 H new ATOM 0 HD2 TYR B 26 7.567 10.013 -10.257 1.00 25.00 H new ATOM 0 HE1 TYR B 26 4.546 6.688 -8.139 1.00 25.00 H new ATOM 0 HE2 TYR B 26 8.289 7.633 -10.011 1.00 25.00 H new ATOM 0 HH TYR B 26 7.758 5.599 -9.266 1.00 25.00 H new