USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 345 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= 0.879 X(o=-3.3,f=-3.5) USER MOD Set 1.2: A 18 ASN : amide:sc= -5.26! C(o=-3.3!,f=-3!) USER MOD Set 1.3: A 19 TYR OH : rot 50:sc= 1.06 USER MOD Set 2.1: A 14 TYR OH : rot 40:sc= 1.02 USER MOD Set 2.2: B 3 ASN :FLIP amide:sc= -1.37! C(o=-1.4!,f=-0.35!) USER MOD Set 3.1: A 12 SER OG : rot 117:sc= 2.03 USER MOD Set 3.2: B 1 PHE N :NH3+ 157:sc= -0.341 (180deg=-1.07!) USER MOD Single : A 8 THR OG1 : rot 143:sc= 0.776 USER MOD Single : A 9 SER OG : rot 180:sc=-0.00442 USER MOD Single : A 15 GLN : amide:sc= 0.397 K(o=0.4,f=-0.41) USER MOD Single : A 21 ASN : amide:sc= -3.16! C(o=-3.2!,f=-8.1!) USER MOD Single : B 4 GLN : amide:sc= 0.234 X(o=0.23,f=-0.19) USER MOD Single : B 5 HIS : no HD1:sc= -1.06 X(o=-1.1,f=-1.2) USER MOD Single : B 10 HIS : no HE2:sc= -0.637 K(o=-0.64,f=-4.8!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 15:sc= -1.32 USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 2 -0.691 -5.671 -0.533 1.00 1.29 N ATOM 9 CA ILE A 2 0.221 -4.546 -0.089 1.00 1.12 C ATOM 10 C ILE A 2 1.590 -4.972 0.508 1.00 1.18 C ATOM 11 O ILE A 2 2.634 -4.673 -0.031 1.00 0.88 O ATOM 12 CB ILE A 2 -0.545 -3.641 0.969 1.00 1.37 C ATOM 13 CG1 ILE A 2 -1.399 -4.469 1.980 1.00 2.26 C ATOM 14 CG2 ILE A 2 -1.457 -2.671 0.223 1.00 1.57 C ATOM 15 CD1 ILE A 2 -1.964 -3.518 3.073 1.00 1.96 C ATOM 0 HA ILE A 2 0.466 -4.006 -1.003 1.00 1.12 H new ATOM 0 HB ILE A 2 0.211 -3.111 1.548 1.00 1.37 H new ATOM 0 HG12 ILE A 2 -2.215 -4.970 1.460 1.00 2.26 H new ATOM 0 HG13 ILE A 2 -0.788 -5.247 2.438 1.00 2.26 H new ATOM 0 HG21 ILE A 2 -1.987 -2.045 0.941 1.00 1.57 H new ATOM 0 HG22 ILE A 2 -0.858 -2.041 -0.435 1.00 1.57 H new ATOM 0 HG23 ILE A 2 -2.178 -3.233 -0.371 1.00 1.57 H new ATOM 0 HD11 ILE A 2 -2.561 -4.092 3.781 1.00 1.96 H new ATOM 0 HD12 ILE A 2 -1.139 -3.038 3.599 1.00 1.96 H new ATOM 0 HD13 ILE A 2 -2.588 -2.757 2.605 1.00 1.96 H new ATOM 27 N VAL A 3 1.523 -5.666 1.606 1.00 1.61 N ATOM 28 CA VAL A 3 2.714 -6.185 2.370 1.00 1.85 C ATOM 29 C VAL A 3 3.950 -6.662 1.574 1.00 1.74 C ATOM 30 O VAL A 3 4.739 -5.855 1.130 1.00 1.45 O ATOM 31 CB VAL A 3 2.164 -7.324 3.294 1.00 2.40 C ATOM 32 CG1 VAL A 3 1.247 -6.723 4.375 1.00 2.78 C ATOM 33 CG2 VAL A 3 1.286 -8.297 2.471 1.00 2.23 C ATOM 0 H VAL A 3 0.634 -5.915 2.040 1.00 1.61 H new ATOM 0 HA VAL A 3 3.135 -5.332 2.903 1.00 1.85 H new ATOM 0 HB VAL A 3 3.018 -7.838 3.735 1.00 2.40 H new ATOM 0 HG11 VAL A 3 0.868 -7.520 5.014 1.00 2.78 H new ATOM 0 HG12 VAL A 3 1.812 -6.012 4.978 1.00 2.78 H new ATOM 0 HG13 VAL A 3 0.411 -6.211 3.899 1.00 2.78 H new ATOM 0 HG21 VAL A 3 0.908 -9.085 3.122 1.00 2.23 H new ATOM 0 HG22 VAL A 3 0.448 -7.752 2.037 1.00 2.23 H new ATOM 0 HG23 VAL A 3 1.883 -8.740 1.674 1.00 2.23 H new ATOM 43 N GLU A 4 4.143 -7.930 1.406 1.00 2.06 N ATOM 44 CA GLU A 4 5.308 -8.488 0.643 1.00 2.01 C ATOM 45 C GLU A 4 5.941 -7.701 -0.499 1.00 1.83 C ATOM 46 O GLU A 4 7.080 -7.932 -0.846 1.00 1.91 O ATOM 47 CB GLU A 4 4.840 -9.892 0.189 1.00 2.27 C ATOM 48 CG GLU A 4 4.958 -10.887 1.414 1.00 3.59 C ATOM 49 CD GLU A 4 4.608 -10.243 2.752 1.00 4.58 C ATOM 50 OE1 GLU A 4 5.538 -9.680 3.305 1.00 5.29 O ATOM 51 OE2 GLU A 4 3.453 -10.333 3.108 1.00 4.76 O ATOM 0 H GLU A 4 3.518 -8.644 1.780 1.00 2.06 H new ATOM 0 HA GLU A 4 6.157 -8.464 1.326 1.00 2.01 H new ATOM 0 HB2 GLU A 4 3.810 -9.851 -0.166 1.00 2.27 H new ATOM 0 HB3 GLU A 4 5.450 -10.243 -0.643 1.00 2.27 H new ATOM 0 HG2 GLU A 4 4.299 -11.739 1.246 1.00 3.59 H new ATOM 0 HG3 GLU A 4 5.975 -11.275 1.461 1.00 3.59 H new ATOM 58 N GLN A 5 5.218 -6.790 -1.065 1.00 1.72 N ATOM 59 CA GLN A 5 5.750 -5.963 -2.187 1.00 1.54 C ATOM 60 C GLN A 5 6.056 -4.555 -1.649 1.00 1.24 C ATOM 61 O GLN A 5 7.130 -4.042 -1.837 1.00 1.44 O ATOM 62 CB GLN A 5 4.667 -5.907 -3.300 1.00 1.44 C ATOM 63 CG GLN A 5 3.981 -7.305 -3.524 1.00 2.25 C ATOM 64 CD GLN A 5 2.697 -7.136 -4.319 1.00 2.06 C ATOM 65 OE1 GLN A 5 2.648 -7.183 -5.522 1.00 1.74 O ATOM 66 NE2 GLN A 5 1.598 -6.929 -3.691 1.00 2.85 N ATOM 0 H GLN A 5 4.258 -6.573 -0.797 1.00 1.72 H new ATOM 0 HA GLN A 5 6.665 -6.388 -2.600 1.00 1.54 H new ATOM 0 HB2 GLN A 5 3.910 -5.170 -3.033 1.00 1.44 H new ATOM 0 HB3 GLN A 5 5.122 -5.573 -4.232 1.00 1.44 H new ATOM 0 HG2 GLN A 5 4.661 -7.972 -4.054 1.00 2.25 H new ATOM 0 HG3 GLN A 5 3.764 -7.770 -2.563 1.00 2.25 H new ATOM 0 HE21 GLN A 5 1.594 -6.882 -2.672 1.00 2.85 H new ATOM 0 HE22 GLN A 5 0.728 -6.812 -4.210 1.00 2.85 H new ATOM 75 N CYS A 6 5.153 -3.922 -0.962 1.00 0.87 N ATOM 76 CA CYS A 6 5.457 -2.541 -0.456 1.00 0.65 C ATOM 77 C CYS A 6 6.154 -2.514 0.901 1.00 0.87 C ATOM 78 O CYS A 6 6.636 -1.485 1.313 1.00 0.98 O ATOM 79 CB CYS A 6 4.108 -1.804 -0.438 1.00 0.54 C ATOM 80 SG CYS A 6 3.280 -1.619 -2.038 1.00 0.26 S ATOM 0 H CYS A 6 4.229 -4.285 -0.727 1.00 0.87 H new ATOM 0 HA CYS A 6 6.179 -2.052 -1.110 1.00 0.65 H new ATOM 0 HB2 CYS A 6 3.436 -2.335 0.237 1.00 0.54 H new ATOM 0 HB3 CYS A 6 4.265 -0.811 -0.016 1.00 0.54 H new ATOM 86 N CYS A 7 6.204 -3.637 1.553 1.00 1.03 N ATOM 87 CA CYS A 7 6.848 -3.759 2.892 1.00 1.30 C ATOM 88 C CYS A 7 8.112 -4.649 2.852 1.00 1.52 C ATOM 89 O CYS A 7 9.108 -4.337 3.468 1.00 2.04 O ATOM 90 CB CYS A 7 5.747 -4.314 3.802 1.00 1.43 C ATOM 91 SG CYS A 7 6.234 -4.941 5.433 1.00 1.73 S ATOM 0 H CYS A 7 5.811 -4.510 1.201 1.00 1.03 H new ATOM 0 HA CYS A 7 7.220 -2.803 3.261 1.00 1.30 H new ATOM 0 HB2 CYS A 7 5.008 -3.527 3.953 1.00 1.43 H new ATOM 0 HB3 CYS A 7 5.247 -5.122 3.268 1.00 1.43 H new ATOM 97 N THR A 8 8.016 -5.720 2.113 1.00 1.43 N ATOM 98 CA THR A 8 9.177 -6.697 1.979 1.00 1.72 C ATOM 99 C THR A 8 9.958 -6.733 0.640 1.00 1.72 C ATOM 100 O THR A 8 11.167 -6.802 0.614 1.00 2.12 O ATOM 101 CB THR A 8 8.648 -8.124 2.258 1.00 2.10 C ATOM 102 OG1 THR A 8 7.884 -7.985 3.443 1.00 2.62 O ATOM 103 CG2 THR A 8 9.716 -9.011 2.805 1.00 2.80 C ATOM 0 H THR A 8 7.182 -5.977 1.585 1.00 1.43 H new ATOM 0 HA THR A 8 9.905 -6.328 2.701 1.00 1.72 H new ATOM 0 HB THR A 8 8.186 -8.504 1.347 1.00 2.10 H new ATOM 0 HG1 THR A 8 7.091 -8.559 3.390 1.00 2.62 H new ATOM 0 HG21 THR A 8 9.306 -10.004 2.988 1.00 2.80 H new ATOM 0 HG22 THR A 8 10.533 -9.082 2.087 1.00 2.80 H new ATOM 0 HG23 THR A 8 10.091 -8.595 3.740 1.00 2.80 H new ATOM 111 N SER A 9 9.259 -6.698 -0.458 1.00 1.49 N ATOM 112 CA SER A 9 9.869 -6.726 -1.851 1.00 1.74 C ATOM 113 C SER A 9 9.299 -5.613 -2.749 1.00 1.56 C ATOM 114 O SER A 9 8.567 -5.826 -3.694 1.00 2.10 O ATOM 115 CB SER A 9 9.584 -8.053 -2.485 1.00 2.42 C ATOM 116 OG SER A 9 10.278 -7.971 -3.726 1.00 2.19 O ATOM 0 H SER A 9 8.240 -6.649 -0.463 1.00 1.49 H new ATOM 0 HA SER A 9 10.942 -6.565 -1.750 1.00 1.74 H new ATOM 0 HB2 SER A 9 9.947 -8.879 -1.873 1.00 2.42 H new ATOM 0 HB3 SER A 9 8.515 -8.210 -2.630 1.00 2.42 H new ATOM 0 HG SER A 9 10.154 -8.805 -4.226 1.00 2.19 H new ATOM 122 N ILE A 10 9.716 -4.468 -2.344 1.00 1.81 N ATOM 123 CA ILE A 10 9.410 -3.104 -2.913 1.00 1.54 C ATOM 124 C ILE A 10 8.372 -2.882 -4.047 1.00 1.64 C ATOM 125 O ILE A 10 8.399 -3.350 -5.168 1.00 2.04 O ATOM 126 CB ILE A 10 10.773 -2.451 -3.344 1.00 1.61 C ATOM 127 CG1 ILE A 10 11.412 -1.857 -2.081 1.00 1.69 C ATOM 128 CG2 ILE A 10 10.506 -1.265 -4.318 1.00 1.14 C ATOM 129 CD1 ILE A 10 12.896 -1.485 -2.353 1.00 2.11 C ATOM 0 H ILE A 10 10.338 -4.400 -1.538 1.00 1.81 H new ATOM 0 HA ILE A 10 8.877 -2.646 -2.080 1.00 1.54 H new ATOM 0 HB ILE A 10 11.406 -3.197 -3.824 1.00 1.61 H new ATOM 0 HG12 ILE A 10 10.859 -0.971 -1.767 1.00 1.69 H new ATOM 0 HG13 ILE A 10 11.354 -2.575 -1.263 1.00 1.69 H new ATOM 0 HG21 ILE A 10 11.454 -0.816 -4.613 1.00 1.14 H new ATOM 0 HG22 ILE A 10 9.986 -1.631 -5.203 1.00 1.14 H new ATOM 0 HG23 ILE A 10 9.890 -0.516 -3.820 1.00 1.14 H new ATOM 0 HD11 ILE A 10 13.337 -1.065 -1.449 1.00 2.11 H new ATOM 0 HD12 ILE A 10 13.448 -2.379 -2.644 1.00 2.11 H new ATOM 0 HD13 ILE A 10 12.945 -0.750 -3.156 1.00 2.11 H new ATOM 141 N CYS A 11 7.446 -2.084 -3.611 1.00 1.30 N ATOM 142 CA CYS A 11 6.279 -1.611 -4.372 1.00 1.29 C ATOM 143 C CYS A 11 5.977 -0.154 -3.940 1.00 1.31 C ATOM 144 O CYS A 11 6.417 0.374 -2.937 1.00 1.72 O ATOM 145 CB CYS A 11 5.141 -2.575 -4.053 1.00 1.29 C ATOM 146 SG CYS A 11 3.413 -2.040 -4.139 1.00 0.92 S ATOM 0 H CYS A 11 7.465 -1.711 -2.662 1.00 1.30 H new ATOM 0 HA CYS A 11 6.438 -1.597 -5.450 1.00 1.29 H new ATOM 0 HB2 CYS A 11 5.245 -3.426 -4.726 1.00 1.29 H new ATOM 0 HB3 CYS A 11 5.310 -2.945 -3.042 1.00 1.29 H new ATOM 152 N SER A 12 5.210 0.438 -4.781 1.00 1.15 N ATOM 153 CA SER A 12 4.739 1.872 -4.618 1.00 1.09 C ATOM 154 C SER A 12 3.271 2.170 -4.390 1.00 1.56 C ATOM 155 O SER A 12 2.463 1.272 -4.320 1.00 2.27 O ATOM 156 CB SER A 12 5.197 2.648 -5.844 1.00 0.82 C ATOM 157 OG SER A 12 5.150 4.023 -5.463 1.00 0.80 O ATOM 0 H SER A 12 4.858 -0.013 -5.625 1.00 1.15 H new ATOM 0 HA SER A 12 5.184 2.168 -3.668 1.00 1.09 H new ATOM 0 HB2 SER A 12 6.205 2.357 -6.139 1.00 0.82 H new ATOM 0 HB3 SER A 12 4.547 2.454 -6.697 1.00 0.82 H new ATOM 0 HG SER A 12 6.053 4.402 -5.495 1.00 0.80 H new ATOM 163 N LEU A 13 2.972 3.440 -4.273 1.00 1.12 N ATOM 164 CA LEU A 13 1.572 3.908 -4.056 1.00 1.40 C ATOM 165 C LEU A 13 0.840 3.408 -5.292 1.00 1.22 C ATOM 166 O LEU A 13 -0.255 2.919 -5.131 1.00 1.28 O ATOM 167 CB LEU A 13 1.610 5.475 -3.889 1.00 1.59 C ATOM 168 CG LEU A 13 1.697 6.303 -5.185 1.00 1.30 C ATOM 169 CD1 LEU A 13 0.302 6.406 -5.830 1.00 2.40 C ATOM 170 CD2 LEU A 13 2.075 7.724 -4.772 1.00 0.93 C ATOM 0 H LEU A 13 3.661 4.191 -4.321 1.00 1.12 H new ATOM 0 HA LEU A 13 1.068 3.539 -3.163 1.00 1.40 H new ATOM 0 HB2 LEU A 13 0.715 5.782 -3.348 1.00 1.59 H new ATOM 0 HB3 LEU A 13 2.465 5.731 -3.263 1.00 1.59 H new ATOM 0 HG LEU A 13 2.407 5.846 -5.874 1.00 1.30 H new ATOM 0 HD11 LEU A 13 0.367 6.992 -6.747 1.00 2.40 H new ATOM 0 HD12 LEU A 13 -0.065 5.407 -6.064 1.00 2.40 H new ATOM 0 HD13 LEU A 13 -0.384 6.892 -5.137 1.00 2.40 H new ATOM 0 HD21 LEU A 13 2.150 8.353 -5.659 1.00 0.93 H new ATOM 0 HD22 LEU A 13 1.311 8.125 -4.106 1.00 0.93 H new ATOM 0 HD23 LEU A 13 3.035 7.710 -4.256 1.00 0.93 H new ATOM 182 N TYR A 14 1.471 3.519 -6.451 1.00 1.10 N ATOM 183 CA TYR A 14 0.764 3.021 -7.676 1.00 1.08 C ATOM 184 C TYR A 14 0.478 1.526 -7.590 1.00 1.17 C ATOM 185 O TYR A 14 -0.124 0.976 -8.494 1.00 1.49 O ATOM 186 CB TYR A 14 1.548 3.274 -8.976 1.00 1.00 C ATOM 187 CG TYR A 14 3.057 3.213 -8.881 1.00 1.15 C ATOM 188 CD1 TYR A 14 3.744 4.359 -8.576 1.00 0.52 C ATOM 189 CD2 TYR A 14 3.745 2.044 -9.101 1.00 2.18 C ATOM 190 CE1 TYR A 14 5.114 4.335 -8.491 1.00 0.66 C ATOM 191 CE2 TYR A 14 5.123 2.024 -9.016 1.00 2.30 C ATOM 192 CZ TYR A 14 5.807 3.180 -8.707 1.00 1.41 C ATOM 193 OH TYR A 14 7.172 3.219 -8.599 1.00 1.49 O ATOM 0 H TYR A 14 2.400 3.914 -6.593 1.00 1.10 H new ATOM 0 HA TYR A 14 -0.166 3.589 -7.710 1.00 1.08 H new ATOM 0 HB2 TYR A 14 1.224 2.543 -9.717 1.00 1.00 H new ATOM 0 HB3 TYR A 14 1.270 4.257 -9.355 1.00 1.00 H new ATOM 0 HD1 TYR A 14 3.208 5.280 -8.403 1.00 0.52 H new ATOM 0 HD2 TYR A 14 3.207 1.139 -9.341 1.00 2.18 H new ATOM 0 HE1 TYR A 14 5.650 5.241 -8.250 1.00 0.66 H new ATOM 0 HE2 TYR A 14 5.663 1.105 -9.191 1.00 2.30 H new ATOM 0 HH TYR A 14 7.424 3.786 -7.840 1.00 1.49 H new ATOM 203 N GLN A 15 0.980 0.871 -6.564 1.00 1.12 N ATOM 204 CA GLN A 15 0.627 -0.588 -6.470 1.00 1.16 C ATOM 205 C GLN A 15 0.073 -0.867 -5.060 1.00 1.32 C ATOM 206 O GLN A 15 0.219 -1.920 -4.467 1.00 1.78 O ATOM 207 CB GLN A 15 1.854 -1.461 -6.773 1.00 1.22 C ATOM 208 CG GLN A 15 2.104 -1.391 -8.313 1.00 1.37 C ATOM 209 CD GLN A 15 1.044 -2.182 -9.080 1.00 2.55 C ATOM 210 OE1 GLN A 15 1.182 -3.348 -9.347 1.00 3.58 O ATOM 211 NE2 GLN A 15 -0.045 -1.626 -9.464 1.00 2.90 N ATOM 0 H GLN A 15 1.580 1.251 -5.832 1.00 1.12 H new ATOM 0 HA GLN A 15 -0.134 -0.837 -7.210 1.00 1.16 H new ATOM 0 HB2 GLN A 15 2.726 -1.102 -6.225 1.00 1.22 H new ATOM 0 HB3 GLN A 15 1.681 -2.490 -6.458 1.00 1.22 H new ATOM 0 HG2 GLN A 15 2.093 -0.351 -8.639 1.00 1.37 H new ATOM 0 HG3 GLN A 15 3.094 -1.786 -8.542 1.00 1.37 H new ATOM 0 HE21 GLN A 15 -0.212 -0.640 -9.264 1.00 2.90 H new ATOM 0 HE22 GLN A 15 -0.744 -2.170 -9.970 1.00 2.90 H new ATOM 220 N LEU A 16 -0.577 0.158 -4.597 1.00 1.30 N ATOM 221 CA LEU A 16 -1.242 0.265 -3.310 1.00 1.24 C ATOM 222 C LEU A 16 -2.715 0.442 -3.550 1.00 1.36 C ATOM 223 O LEU A 16 -3.494 -0.254 -2.942 1.00 1.38 O ATOM 224 CB LEU A 16 -0.667 1.447 -2.584 1.00 1.24 C ATOM 225 CG LEU A 16 -0.222 0.934 -1.276 1.00 1.66 C ATOM 226 CD1 LEU A 16 0.986 0.022 -1.506 1.00 2.16 C ATOM 227 CD2 LEU A 16 0.168 2.110 -0.440 1.00 1.45 C ATOM 0 H LEU A 16 -0.670 1.014 -5.144 1.00 1.30 H new ATOM 0 HA LEU A 16 -1.092 -0.629 -2.705 1.00 1.24 H new ATOM 0 HB2 LEU A 16 0.166 1.880 -3.139 1.00 1.24 H new ATOM 0 HB3 LEU A 16 -1.413 2.233 -2.463 1.00 1.24 H new ATOM 0 HG LEU A 16 -1.007 0.368 -0.774 1.00 1.66 H new ATOM 0 HD11 LEU A 16 1.333 -0.370 -0.550 1.00 2.16 H new ATOM 0 HD12 LEU A 16 0.699 -0.805 -2.155 1.00 2.16 H new ATOM 0 HD13 LEU A 16 1.787 0.591 -1.977 1.00 2.16 H new ATOM 0 HD21 LEU A 16 0.504 1.766 0.538 1.00 1.45 H new ATOM 0 HD22 LEU A 16 0.976 2.653 -0.930 1.00 1.45 H new ATOM 0 HD23 LEU A 16 -0.691 2.770 -0.317 1.00 1.45 H new ATOM 239 N GLU A 17 -3.067 1.358 -4.403 1.00 1.46 N ATOM 240 CA GLU A 17 -4.543 1.613 -4.737 1.00 1.62 C ATOM 241 C GLU A 17 -5.207 0.213 -4.956 1.00 1.75 C ATOM 242 O GLU A 17 -6.306 -0.149 -4.579 1.00 1.83 O ATOM 243 CB GLU A 17 -4.620 2.453 -6.027 1.00 1.95 C ATOM 244 CG GLU A 17 -3.948 1.657 -7.197 1.00 2.70 C ATOM 245 CD GLU A 17 -2.506 1.640 -6.972 1.00 3.13 C ATOM 246 OE1 GLU A 17 -2.021 2.733 -7.044 1.00 2.55 O ATOM 247 OE2 GLU A 17 -2.017 0.563 -6.728 1.00 4.42 O ATOM 0 H GLU A 17 -2.410 1.959 -4.900 1.00 1.46 H new ATOM 0 HA GLU A 17 -5.054 2.154 -3.941 1.00 1.62 H new ATOM 0 HB2 GLU A 17 -5.659 2.674 -6.271 1.00 1.95 H new ATOM 0 HB3 GLU A 17 -4.116 3.409 -5.884 1.00 1.95 H new ATOM 0 HG2 GLU A 17 -4.338 0.640 -7.237 1.00 2.70 H new ATOM 0 HG3 GLU A 17 -4.177 2.124 -8.155 1.00 2.70 H new ATOM 254 N ASN A 18 -4.367 -0.529 -5.607 1.00 1.72 N ATOM 255 CA ASN A 18 -4.474 -1.934 -6.067 1.00 1.82 C ATOM 256 C ASN A 18 -5.188 -2.799 -4.973 1.00 1.79 C ATOM 257 O ASN A 18 -5.842 -3.786 -5.235 1.00 2.01 O ATOM 258 CB ASN A 18 -2.936 -2.154 -6.446 1.00 1.59 C ATOM 259 CG ASN A 18 -2.472 -3.569 -6.444 1.00 2.49 C ATOM 260 OD1 ASN A 18 -3.220 -4.493 -6.626 1.00 2.92 O ATOM 261 ND2 ASN A 18 -1.237 -3.832 -6.244 1.00 3.81 N ATOM 0 H ASN A 18 -3.464 -0.140 -5.877 1.00 1.72 H new ATOM 0 HA ASN A 18 -5.105 -2.216 -6.910 1.00 1.82 H new ATOM 0 HB2 ASN A 18 -2.760 -1.733 -7.436 1.00 1.59 H new ATOM 0 HB3 ASN A 18 -2.322 -1.588 -5.745 1.00 1.59 H new ATOM 0 HD21 ASN A 18 -0.915 -4.800 -6.242 1.00 3.81 H new ATOM 0 HD22 ASN A 18 -0.573 -3.074 -6.086 1.00 3.81 H new ATOM 268 N TYR A 19 -5.020 -2.360 -3.766 1.00 1.52 N ATOM 269 CA TYR A 19 -5.583 -2.957 -2.501 1.00 1.42 C ATOM 270 C TYR A 19 -6.483 -1.863 -1.850 1.00 1.14 C ATOM 271 O TYR A 19 -7.535 -2.068 -1.276 1.00 1.07 O ATOM 272 CB TYR A 19 -4.368 -3.330 -1.625 1.00 1.29 C ATOM 273 CG TYR A 19 -3.407 -4.121 -2.510 1.00 1.52 C ATOM 274 CD1 TYR A 19 -3.851 -5.280 -3.077 1.00 2.79 C ATOM 275 CD2 TYR A 19 -2.119 -3.699 -2.766 1.00 1.28 C ATOM 276 CE1 TYR A 19 -3.025 -6.013 -3.890 1.00 3.35 C ATOM 277 CE2 TYR A 19 -1.293 -4.446 -3.585 1.00 1.79 C ATOM 278 CZ TYR A 19 -1.746 -5.615 -4.152 1.00 2.73 C ATOM 279 OH TYR A 19 -0.953 -6.405 -4.957 1.00 3.48 O ATOM 0 H TYR A 19 -4.460 -1.528 -3.578 1.00 1.52 H new ATOM 0 HA TYR A 19 -6.191 -3.849 -2.653 1.00 1.42 H new ATOM 0 HB2 TYR A 19 -3.884 -2.435 -1.234 1.00 1.29 H new ATOM 0 HB3 TYR A 19 -4.680 -3.924 -0.766 1.00 1.29 H new ATOM 0 HD1 TYR A 19 -4.857 -5.622 -2.885 1.00 2.79 H new ATOM 0 HD2 TYR A 19 -1.755 -2.783 -2.325 1.00 1.28 H new ATOM 0 HE1 TYR A 19 -3.395 -6.926 -4.333 1.00 3.35 H new ATOM 0 HE2 TYR A 19 -0.286 -4.110 -3.781 1.00 1.79 H new ATOM 0 HH TYR A 19 -1.439 -6.626 -5.779 1.00 3.48 H new ATOM 289 N CYS A 20 -5.987 -0.679 -1.979 1.00 1.01 N ATOM 290 CA CYS A 20 -6.591 0.581 -1.477 1.00 0.77 C ATOM 291 C CYS A 20 -7.553 1.276 -2.482 1.00 0.81 C ATOM 292 O CYS A 20 -7.204 2.119 -3.278 1.00 1.10 O ATOM 293 CB CYS A 20 -5.426 1.459 -1.112 1.00 0.72 C ATOM 294 SG CYS A 20 -5.918 3.049 -0.425 1.00 0.56 S ATOM 0 H CYS A 20 -5.101 -0.519 -2.459 1.00 1.01 H new ATOM 0 HA CYS A 20 -7.238 0.372 -0.625 1.00 0.77 H new ATOM 0 HB2 CYS A 20 -4.800 0.937 -0.389 1.00 0.72 H new ATOM 0 HB3 CYS A 20 -4.816 1.628 -1.999 1.00 0.72 H new ATOM 300 N ASN A 21 -8.779 0.874 -2.375 1.00 1.31 N ATOM 301 CA ASN A 21 -9.895 1.383 -3.223 1.00 1.45 C ATOM 302 C ASN A 21 -10.767 2.318 -2.362 1.00 1.52 C ATOM 303 O ASN A 21 -10.776 2.165 -1.152 1.00 2.21 O ATOM 304 CB ASN A 21 -10.632 0.105 -3.722 1.00 2.38 C ATOM 305 CG ASN A 21 -10.749 -0.911 -2.589 1.00 3.09 C ATOM 306 OD1 ASN A 21 -11.535 -0.824 -1.668 1.00 3.47 O ATOM 307 ND2 ASN A 21 -9.956 -1.919 -2.597 1.00 3.53 N ATOM 0 H ASN A 21 -9.074 0.173 -1.696 1.00 1.31 H new ATOM 0 HA ASN A 21 -9.585 1.975 -4.084 1.00 1.45 H new ATOM 0 HB2 ASN A 21 -11.624 0.368 -4.088 1.00 2.38 H new ATOM 0 HB3 ASN A 21 -10.089 -0.334 -4.559 1.00 2.38 H new ATOM 0 HD21 ASN A 21 -10.001 -2.610 -1.848 1.00 3.53 H new ATOM 0 HD22 ASN A 21 -9.280 -2.030 -3.353 1.00 3.53 H new ATOM 315 N PHE B 1 4.987 6.149 -3.602 1.00 3.53 N ATOM 316 CA PHE B 1 6.297 6.610 -3.038 1.00 2.07 C ATOM 317 C PHE B 1 7.515 6.096 -3.866 1.00 1.05 C ATOM 318 O PHE B 1 7.380 5.394 -4.847 1.00 1.57 O ATOM 319 CB PHE B 1 6.373 6.111 -1.555 1.00 3.34 C ATOM 320 CG PHE B 1 5.281 6.698 -0.630 1.00 4.16 C ATOM 321 CD1 PHE B 1 4.268 7.531 -1.072 1.00 3.85 C ATOM 322 CD2 PHE B 1 5.317 6.372 0.711 1.00 5.48 C ATOM 323 CE1 PHE B 1 3.320 8.018 -0.195 1.00 4.83 C ATOM 324 CE2 PHE B 1 4.370 6.857 1.590 1.00 6.35 C ATOM 325 CZ PHE B 1 3.369 7.682 1.136 1.00 6.03 C ATOM 0 H1 PHE B 1 4.263 6.164 -2.856 1.00 3.53 H new ATOM 0 H2 PHE B 1 4.700 6.782 -4.376 1.00 3.53 H new ATOM 0 H3 PHE B 1 5.088 5.180 -3.967 1.00 3.53 H new ATOM 0 HA PHE B 1 6.348 7.698 -3.083 1.00 2.07 H new ATOM 0 HB2 PHE B 1 6.295 5.024 -1.545 1.00 3.34 H new ATOM 0 HB3 PHE B 1 7.352 6.364 -1.148 1.00 3.34 H new ATOM 0 HD1 PHE B 1 4.219 7.803 -2.116 1.00 3.85 H new ATOM 0 HD2 PHE B 1 6.100 5.726 1.079 1.00 5.48 H new ATOM 0 HE1 PHE B 1 2.536 8.666 -0.557 1.00 4.83 H new ATOM 0 HE2 PHE B 1 4.416 6.588 2.635 1.00 6.35 H new ATOM 0 HZ PHE B 1 2.626 8.063 1.821 1.00 6.03 H new ATOM 335 N VAL B 2 8.696 6.443 -3.447 1.00 0.39 N ATOM 336 CA VAL B 2 9.961 6.047 -4.110 1.00 1.48 C ATOM 337 C VAL B 2 10.446 4.624 -3.771 1.00 1.94 C ATOM 338 O VAL B 2 11.527 4.349 -3.301 1.00 2.45 O ATOM 339 CB VAL B 2 11.048 7.066 -3.737 1.00 1.89 C ATOM 340 CG1 VAL B 2 10.702 8.454 -4.302 1.00 2.92 C ATOM 341 CG2 VAL B 2 11.221 7.224 -2.211 1.00 1.42 C ATOM 0 H VAL B 2 8.839 7.022 -2.619 1.00 0.39 H new ATOM 0 HA VAL B 2 9.762 6.038 -5.182 1.00 1.48 H new ATOM 0 HB VAL B 2 11.974 6.681 -4.164 1.00 1.89 H new ATOM 0 HG11 VAL B 2 11.483 9.163 -4.028 1.00 2.92 H new ATOM 0 HG12 VAL B 2 10.628 8.397 -5.388 1.00 2.92 H new ATOM 0 HG13 VAL B 2 9.749 8.787 -3.891 1.00 2.92 H new ATOM 0 HG21 VAL B 2 12.002 7.956 -2.007 1.00 1.42 H new ATOM 0 HG22 VAL B 2 10.283 7.562 -1.772 1.00 1.42 H new ATOM 0 HG23 VAL B 2 11.501 6.265 -1.775 1.00 1.42 H new ATOM 351 N ASN B 3 9.537 3.761 -4.070 1.00 2.24 N ATOM 352 CA ASN B 3 9.653 2.274 -3.888 1.00 2.98 C ATOM 353 C ASN B 3 10.608 1.747 -2.763 1.00 2.27 C ATOM 354 O ASN B 3 11.734 1.382 -3.018 1.00 3.01 O ATOM 355 CB ASN B 3 10.037 1.824 -5.310 1.00 4.64 C ATOM 356 CG ASN B 3 9.012 2.353 -6.275 1.00 5.15 C ATOM 357 OD1 ASN B 3 8.972 3.609 -6.557 1.00 5.81 O flip ATOM 358 ND2 ASN B 3 8.198 1.634 -6.804 1.00 4.96 N flip ATOM 0 H ASN B 3 8.639 4.038 -4.467 1.00 2.24 H new ATOM 0 HA ASN B 3 8.728 1.847 -3.502 1.00 2.98 H new ATOM 0 HB2 ASN B 3 11.028 2.196 -5.570 1.00 4.64 H new ATOM 0 HB3 ASN B 3 10.081 0.736 -5.363 1.00 4.64 H new ATOM 0 HD21 ASN B 3 8.197 0.633 -6.607 1.00 4.96 H new ATOM 0 HD22 ASN B 3 7.512 2.028 -7.448 1.00 4.96 H new ATOM 365 N GLN B 4 10.119 1.729 -1.551 1.00 1.12 N ATOM 366 CA GLN B 4 10.901 1.256 -0.369 1.00 1.12 C ATOM 367 C GLN B 4 10.146 0.129 0.394 1.00 0.87 C ATOM 368 O GLN B 4 9.308 -0.565 -0.141 1.00 0.94 O ATOM 369 CB GLN B 4 11.156 2.508 0.533 1.00 1.36 C ATOM 370 CG GLN B 4 12.044 3.553 -0.207 1.00 1.77 C ATOM 371 CD GLN B 4 13.355 2.932 -0.661 1.00 2.90 C ATOM 372 OE1 GLN B 4 14.102 2.377 0.109 1.00 3.68 O ATOM 373 NE2 GLN B 4 13.677 2.996 -1.896 1.00 3.46 N ATOM 0 H GLN B 4 9.173 2.035 -1.324 1.00 1.12 H new ATOM 0 HA GLN B 4 11.849 0.815 -0.678 1.00 1.12 H new ATOM 0 HB2 GLN B 4 10.205 2.963 0.808 1.00 1.36 H new ATOM 0 HB3 GLN B 4 11.643 2.201 1.459 1.00 1.36 H new ATOM 0 HG2 GLN B 4 11.506 3.946 -1.070 1.00 1.77 H new ATOM 0 HG3 GLN B 4 12.247 4.396 0.454 1.00 1.77 H new ATOM 0 HE21 GLN B 4 13.059 3.461 -2.561 1.00 3.46 H new ATOM 0 HE22 GLN B 4 14.552 2.582 -2.217 1.00 3.46 H new ATOM 382 N HIS B 5 10.489 0.019 1.639 1.00 0.85 N ATOM 383 CA HIS B 5 9.895 -1.001 2.571 1.00 0.76 C ATOM 384 C HIS B 5 8.935 -0.369 3.625 1.00 0.60 C ATOM 385 O HIS B 5 9.227 -0.167 4.788 1.00 0.85 O ATOM 386 CB HIS B 5 11.083 -1.738 3.239 1.00 1.20 C ATOM 387 CG HIS B 5 11.817 -2.582 2.204 1.00 1.40 C ATOM 388 ND1 HIS B 5 12.578 -2.136 1.267 1.00 1.77 N ATOM 389 CD2 HIS B 5 11.835 -3.947 2.031 1.00 2.31 C ATOM 390 CE1 HIS B 5 13.036 -3.129 0.564 1.00 1.71 C ATOM 391 NE2 HIS B 5 12.596 -4.275 1.008 1.00 2.28 N ATOM 0 H HIS B 5 11.188 0.617 2.079 1.00 0.85 H new ATOM 0 HA HIS B 5 9.269 -1.697 2.013 1.00 0.76 H new ATOM 0 HB2 HIS B 5 11.767 -1.015 3.683 1.00 1.20 H new ATOM 0 HB3 HIS B 5 10.720 -2.373 4.048 1.00 1.20 H new ATOM 0 HD2 HIS B 5 11.299 -4.652 2.649 1.00 2.31 H new ATOM 0 HE1 HIS B 5 13.698 -3.019 -0.282 1.00 1.71 H new ATOM 0 HE2 HIS B 5 12.795 -5.208 0.646 1.00 2.28 H new ATOM 399 N LEU B 6 7.775 -0.076 3.132 1.00 0.58 N ATOM 400 CA LEU B 6 6.657 0.538 3.907 1.00 1.01 C ATOM 401 C LEU B 6 5.921 -0.628 4.607 1.00 1.00 C ATOM 402 O LEU B 6 5.027 -1.243 4.059 1.00 0.95 O ATOM 403 CB LEU B 6 5.672 1.237 2.959 1.00 1.17 C ATOM 404 CG LEU B 6 6.222 2.387 2.098 1.00 1.64 C ATOM 405 CD1 LEU B 6 7.242 1.900 1.066 1.00 2.61 C ATOM 406 CD2 LEU B 6 5.032 2.951 1.327 1.00 1.94 C ATOM 0 H LEU B 6 7.536 -0.248 2.155 1.00 0.58 H new ATOM 0 HA LEU B 6 7.038 1.273 4.615 1.00 1.01 H new ATOM 0 HB2 LEU B 6 5.254 0.484 2.290 1.00 1.17 H new ATOM 0 HB3 LEU B 6 4.847 1.626 3.556 1.00 1.17 H new ATOM 0 HG LEU B 6 6.714 3.114 2.745 1.00 1.64 H new ATOM 0 HD11 LEU B 6 7.602 2.747 0.482 1.00 2.61 H new ATOM 0 HD12 LEU B 6 8.081 1.429 1.578 1.00 2.61 H new ATOM 0 HD13 LEU B 6 6.770 1.176 0.402 1.00 2.61 H new ATOM 0 HD21 LEU B 6 5.365 3.775 0.696 1.00 1.94 H new ATOM 0 HD22 LEU B 6 4.598 2.169 0.704 1.00 1.94 H new ATOM 0 HD23 LEU B 6 4.282 3.313 2.030 1.00 1.94 H new ATOM 418 N CYS B 7 6.303 -0.922 5.808 1.00 1.33 N ATOM 419 CA CYS B 7 5.623 -2.051 6.528 1.00 1.58 C ATOM 420 C CYS B 7 4.480 -1.588 7.462 1.00 1.95 C ATOM 421 O CYS B 7 4.182 -0.416 7.509 1.00 2.82 O ATOM 422 CB CYS B 7 6.738 -2.806 7.278 1.00 1.94 C ATOM 423 SG CYS B 7 6.408 -4.566 7.546 1.00 2.12 S ATOM 0 H CYS B 7 7.042 -0.447 6.326 1.00 1.33 H new ATOM 0 HA CYS B 7 5.115 -2.703 5.818 1.00 1.58 H new ATOM 0 HB2 CYS B 7 7.667 -2.705 6.717 1.00 1.94 H new ATOM 0 HB3 CYS B 7 6.896 -2.328 8.245 1.00 1.94 H new ATOM 429 N GLY B 8 3.878 -2.514 8.167 1.00 1.38 N ATOM 430 CA GLY B 8 2.726 -2.221 9.124 1.00 1.71 C ATOM 431 C GLY B 8 2.157 -0.807 9.078 1.00 1.65 C ATOM 432 O GLY B 8 1.311 -0.481 8.271 1.00 1.38 O ATOM 0 H GLY B 8 4.136 -3.500 8.127 1.00 1.38 H new ATOM 0 HA2 GLY B 8 1.919 -2.922 8.914 1.00 1.71 H new ATOM 0 HA3 GLY B 8 3.065 -2.421 10.140 1.00 1.71 H new ATOM 436 N ASP B 9 2.671 -0.025 9.959 1.00 1.96 N ATOM 437 CA ASP B 9 2.305 1.406 10.132 1.00 2.11 C ATOM 438 C ASP B 9 2.551 2.172 8.790 1.00 1.78 C ATOM 439 O ASP B 9 1.686 2.727 8.140 1.00 1.63 O ATOM 440 CB ASP B 9 3.205 1.852 11.335 1.00 2.57 C ATOM 441 CG ASP B 9 4.655 1.443 11.099 1.00 3.08 C ATOM 442 OD1 ASP B 9 4.936 0.288 11.356 1.00 2.60 O ATOM 443 OD2 ASP B 9 5.398 2.294 10.660 1.00 4.03 O ATOM 0 H ASP B 9 3.384 -0.337 10.619 1.00 1.96 H new ATOM 0 HA ASP B 9 1.257 1.608 10.353 1.00 2.11 H new ATOM 0 HB2 ASP B 9 3.142 2.933 11.462 1.00 2.57 H new ATOM 0 HB3 ASP B 9 2.839 1.400 12.257 1.00 2.57 H new ATOM 448 N HIS B 10 3.782 2.143 8.398 1.00 1.72 N ATOM 449 CA HIS B 10 4.238 2.814 7.140 1.00 1.58 C ATOM 450 C HIS B 10 3.417 2.376 5.892 1.00 1.19 C ATOM 451 O HIS B 10 3.401 3.042 4.872 1.00 1.35 O ATOM 452 CB HIS B 10 5.714 2.476 7.009 1.00 1.63 C ATOM 453 CG HIS B 10 6.410 3.509 6.130 1.00 2.17 C ATOM 454 ND1 HIS B 10 5.962 3.971 5.016 1.00 2.60 N ATOM 455 CD2 HIS B 10 7.609 4.163 6.308 1.00 2.61 C ATOM 456 CE1 HIS B 10 6.798 4.838 4.528 1.00 2.98 C ATOM 457 NE2 HIS B 10 7.839 4.986 5.306 1.00 2.96 N ATOM 0 H HIS B 10 4.526 1.667 8.909 1.00 1.72 H new ATOM 0 HA HIS B 10 4.081 3.891 7.194 1.00 1.58 H new ATOM 0 HB2 HIS B 10 6.179 2.453 7.995 1.00 1.63 H new ATOM 0 HB3 HIS B 10 5.831 1.482 6.578 1.00 1.63 H new ATOM 0 HD1 HIS B 10 5.081 3.697 4.580 1.00 2.60 H new ATOM 0 HD2 HIS B 10 8.268 4.021 7.151 1.00 2.61 H new ATOM 0 HE1 HIS B 10 6.652 5.369 3.599 1.00 2.98 H new ATOM 465 N LEU B 11 2.766 1.256 6.016 1.00 0.78 N ATOM 466 CA LEU B 11 1.917 0.675 4.923 1.00 0.37 C ATOM 467 C LEU B 11 0.482 1.218 5.122 1.00 0.48 C ATOM 468 O LEU B 11 -0.150 1.695 4.196 1.00 0.22 O ATOM 469 CB LEU B 11 2.005 -0.864 5.064 1.00 0.45 C ATOM 470 CG LEU B 11 1.365 -1.609 3.871 1.00 0.36 C ATOM 471 CD1 LEU B 11 2.122 -1.254 2.578 1.00 0.18 C ATOM 472 CD2 LEU B 11 1.580 -3.099 4.126 1.00 0.81 C ATOM 0 H LEU B 11 2.785 0.691 6.865 1.00 0.78 H new ATOM 0 HA LEU B 11 2.240 0.947 3.918 1.00 0.37 H new ATOM 0 HB2 LEU B 11 3.051 -1.158 5.152 1.00 0.45 H new ATOM 0 HB3 LEU B 11 1.510 -1.169 5.986 1.00 0.45 H new ATOM 0 HG LEU B 11 0.312 -1.344 3.771 1.00 0.36 H new ATOM 0 HD11 LEU B 11 1.671 -1.779 1.736 1.00 0.18 H new ATOM 0 HD12 LEU B 11 2.066 -0.179 2.407 1.00 0.18 H new ATOM 0 HD13 LEU B 11 3.166 -1.552 2.674 1.00 0.18 H new ATOM 0 HD21 LEU B 11 1.145 -3.674 3.309 1.00 0.81 H new ATOM 0 HD22 LEU B 11 2.648 -3.307 4.188 1.00 0.81 H new ATOM 0 HD23 LEU B 11 1.101 -3.381 5.064 1.00 0.81 H new ATOM 484 N VAL B 12 -0.028 1.141 6.321 1.00 0.93 N ATOM 485 CA VAL B 12 -1.413 1.675 6.543 1.00 1.06 C ATOM 486 C VAL B 12 -1.398 3.187 6.255 1.00 1.00 C ATOM 487 O VAL B 12 -2.186 3.626 5.444 1.00 0.84 O ATOM 488 CB VAL B 12 -1.879 1.411 8.004 1.00 1.49 C ATOM 489 CG1 VAL B 12 -0.876 1.902 9.006 1.00 1.69 C ATOM 490 CG2 VAL B 12 -3.154 2.239 8.245 1.00 1.66 C ATOM 0 H VAL B 12 0.434 0.744 7.139 1.00 0.93 H new ATOM 0 HA VAL B 12 -2.112 1.170 5.876 1.00 1.06 H new ATOM 0 HB VAL B 12 -2.024 0.337 8.123 1.00 1.49 H new ATOM 0 HG11 VAL B 12 -1.239 1.699 10.014 1.00 1.69 H new ATOM 0 HG12 VAL B 12 0.073 1.389 8.852 1.00 1.69 H new ATOM 0 HG13 VAL B 12 -0.733 2.975 8.881 1.00 1.69 H new ATOM 0 HG21 VAL B 12 -3.507 2.075 9.263 1.00 1.66 H new ATOM 0 HG22 VAL B 12 -2.933 3.297 8.103 1.00 1.66 H new ATOM 0 HG23 VAL B 12 -3.926 1.932 7.540 1.00 1.66 H new ATOM 500 N GLU B 13 -0.532 3.947 6.867 1.00 1.21 N ATOM 501 CA GLU B 13 -0.481 5.428 6.611 1.00 1.34 C ATOM 502 C GLU B 13 -0.359 5.717 5.104 1.00 1.17 C ATOM 503 O GLU B 13 -0.545 6.819 4.621 1.00 1.51 O ATOM 504 CB GLU B 13 0.713 5.984 7.436 1.00 1.59 C ATOM 505 CG GLU B 13 0.113 6.590 8.763 1.00 1.76 C ATOM 506 CD GLU B 13 -0.713 5.586 9.560 1.00 1.20 C ATOM 507 OE1 GLU B 13 -0.091 4.828 10.276 1.00 1.00 O ATOM 508 OE2 GLU B 13 -1.918 5.645 9.392 1.00 2.21 O ATOM 0 H GLU B 13 0.153 3.608 7.542 1.00 1.21 H new ATOM 0 HA GLU B 13 -1.400 5.924 6.925 1.00 1.34 H new ATOM 0 HB2 GLU B 13 1.428 5.193 7.662 1.00 1.59 H new ATOM 0 HB3 GLU B 13 1.250 6.747 6.872 1.00 1.59 H new ATOM 0 HG2 GLU B 13 0.927 6.959 9.387 1.00 1.76 H new ATOM 0 HG3 GLU B 13 -0.511 7.448 8.514 1.00 1.76 H new ATOM 515 N ALA B 14 -0.041 4.677 4.376 1.00 0.74 N ATOM 516 CA ALA B 14 0.099 4.807 2.913 1.00 0.72 C ATOM 517 C ALA B 14 -1.269 4.451 2.271 1.00 0.64 C ATOM 518 O ALA B 14 -1.851 5.299 1.620 1.00 0.71 O ATOM 519 CB ALA B 14 1.256 3.859 2.478 1.00 0.53 C ATOM 0 H ALA B 14 0.127 3.741 4.744 1.00 0.74 H new ATOM 0 HA ALA B 14 0.353 5.816 2.587 1.00 0.72 H new ATOM 0 HB1 ALA B 14 1.394 3.924 1.399 1.00 0.53 H new ATOM 0 HB2 ALA B 14 2.177 4.155 2.980 1.00 0.53 H new ATOM 0 HB3 ALA B 14 1.008 2.833 2.751 1.00 0.53 H new ATOM 525 N LEU B 15 -1.811 3.265 2.433 1.00 0.53 N ATOM 526 CA LEU B 15 -3.144 3.050 1.760 1.00 0.52 C ATOM 527 C LEU B 15 -4.270 3.921 2.389 1.00 0.44 C ATOM 528 O LEU B 15 -5.181 4.341 1.705 1.00 0.53 O ATOM 529 CB LEU B 15 -3.555 1.506 1.776 1.00 0.85 C ATOM 530 CG LEU B 15 -3.339 0.609 2.996 1.00 0.61 C ATOM 531 CD1 LEU B 15 -3.981 1.178 4.242 1.00 1.73 C ATOM 532 CD2 LEU B 15 -4.133 -0.669 2.718 1.00 1.69 C ATOM 0 H LEU B 15 -1.426 2.483 2.962 1.00 0.53 H new ATOM 0 HA LEU B 15 -3.027 3.368 0.724 1.00 0.52 H new ATOM 0 HB2 LEU B 15 -4.619 1.464 1.543 1.00 0.85 H new ATOM 0 HB3 LEU B 15 -3.029 1.035 0.946 1.00 0.85 H new ATOM 0 HG LEU B 15 -2.267 0.483 3.150 1.00 0.61 H new ATOM 0 HD11 LEU B 15 -3.802 0.507 5.082 1.00 1.73 H new ATOM 0 HD12 LEU B 15 -3.550 2.155 4.459 1.00 1.73 H new ATOM 0 HD13 LEU B 15 -5.054 1.282 4.083 1.00 1.73 H new ATOM 0 HD21 LEU B 15 -4.021 -1.357 3.556 1.00 1.69 H new ATOM 0 HD22 LEU B 15 -5.187 -0.422 2.590 1.00 1.69 H new ATOM 0 HD23 LEU B 15 -3.758 -1.140 1.809 1.00 1.69 H new ATOM 544 N TYR B 16 -4.181 4.192 3.661 1.00 0.44 N ATOM 545 CA TYR B 16 -5.189 5.031 4.403 1.00 0.52 C ATOM 546 C TYR B 16 -5.317 6.395 3.672 1.00 0.55 C ATOM 547 O TYR B 16 -6.336 7.053 3.684 1.00 0.65 O ATOM 548 CB TYR B 16 -4.645 5.151 5.849 1.00 0.65 C ATOM 549 CG TYR B 16 -5.539 5.934 6.824 1.00 0.21 C ATOM 550 CD1 TYR B 16 -6.823 6.362 6.537 1.00 1.40 C ATOM 551 CD2 TYR B 16 -5.013 6.224 8.064 1.00 1.06 C ATOM 552 CE1 TYR B 16 -7.553 7.064 7.480 1.00 2.00 C ATOM 553 CE2 TYR B 16 -5.749 6.924 8.999 1.00 1.35 C ATOM 554 CZ TYR B 16 -7.020 7.346 8.708 1.00 1.68 C ATOM 555 OH TYR B 16 -7.755 8.046 9.634 1.00 2.42 O ATOM 0 H TYR B 16 -3.419 3.854 4.249 1.00 0.44 H new ATOM 0 HA TYR B 16 -6.192 4.604 4.435 1.00 0.52 H new ATOM 0 HB2 TYR B 16 -4.493 4.148 6.247 1.00 0.65 H new ATOM 0 HB3 TYR B 16 -3.667 5.631 5.813 1.00 0.65 H new ATOM 0 HD1 TYR B 16 -7.258 6.147 5.572 1.00 1.40 H new ATOM 0 HD2 TYR B 16 -4.012 5.900 8.308 1.00 1.06 H new ATOM 0 HE1 TYR B 16 -8.554 7.393 7.244 1.00 2.00 H new ATOM 0 HE2 TYR B 16 -5.320 7.141 9.966 1.00 1.35 H new ATOM 0 HH TYR B 16 -7.228 8.159 10.452 1.00 2.42 H new ATOM 565 N LEU B 17 -4.232 6.750 3.050 1.00 0.73 N ATOM 566 CA LEU B 17 -4.130 8.021 2.276 1.00 0.93 C ATOM 567 C LEU B 17 -4.530 7.715 0.807 1.00 1.15 C ATOM 568 O LEU B 17 -5.466 8.308 0.312 1.00 1.51 O ATOM 569 CB LEU B 17 -2.661 8.492 2.459 1.00 0.94 C ATOM 570 CG LEU B 17 -2.349 9.789 1.693 1.00 1.78 C ATOM 571 CD1 LEU B 17 -3.285 10.914 2.145 1.00 2.69 C ATOM 572 CD2 LEU B 17 -0.934 10.209 2.080 1.00 1.18 C ATOM 0 H LEU B 17 -3.378 6.192 3.045 1.00 0.73 H new ATOM 0 HA LEU B 17 -4.794 8.820 2.607 1.00 0.93 H new ATOM 0 HB2 LEU B 17 -2.464 8.646 3.520 1.00 0.94 H new ATOM 0 HB3 LEU B 17 -1.987 7.705 2.120 1.00 0.94 H new ATOM 0 HG LEU B 17 -2.465 9.619 0.623 1.00 1.78 H new ATOM 0 HD11 LEU B 17 -3.052 11.825 1.594 1.00 2.69 H new ATOM 0 HD12 LEU B 17 -4.319 10.627 1.951 1.00 2.69 H new ATOM 0 HD13 LEU B 17 -3.152 11.091 3.212 1.00 2.69 H new ATOM 0 HD21 LEU B 17 -0.671 11.129 1.557 1.00 1.18 H new ATOM 0 HD22 LEU B 17 -0.886 10.377 3.156 1.00 1.18 H new ATOM 0 HD23 LEU B 17 -0.232 9.422 1.804 1.00 1.18 H new ATOM 584 N VAL B 18 -3.834 6.813 0.157 1.00 0.98 N ATOM 585 CA VAL B 18 -4.150 6.432 -1.281 1.00 1.18 C ATOM 586 C VAL B 18 -5.671 6.466 -1.633 1.00 1.09 C ATOM 587 O VAL B 18 -6.046 7.078 -2.610 1.00 1.18 O ATOM 588 CB VAL B 18 -3.555 5.028 -1.524 1.00 1.35 C ATOM 589 CG1 VAL B 18 -3.964 4.503 -2.906 1.00 1.93 C ATOM 590 CG2 VAL B 18 -2.028 5.150 -1.550 1.00 0.81 C ATOM 0 H VAL B 18 -3.044 6.309 0.559 1.00 0.98 H new ATOM 0 HA VAL B 18 -3.704 7.177 -1.940 1.00 1.18 H new ATOM 0 HB VAL B 18 -3.911 4.361 -0.739 1.00 1.35 H new ATOM 0 HG11 VAL B 18 -3.536 3.513 -3.060 1.00 1.93 H new ATOM 0 HG12 VAL B 18 -5.051 4.442 -2.965 1.00 1.93 H new ATOM 0 HG13 VAL B 18 -3.596 5.181 -3.676 1.00 1.93 H new ATOM 0 HG21 VAL B 18 -1.587 4.168 -1.721 1.00 0.81 H new ATOM 0 HG22 VAL B 18 -1.731 5.826 -2.352 1.00 0.81 H new ATOM 0 HG23 VAL B 18 -1.678 5.544 -0.596 1.00 0.81 H new ATOM 600 N CYS B 19 -6.464 5.790 -0.835 1.00 0.94 N ATOM 601 CA CYS B 19 -7.964 5.734 -1.037 1.00 0.93 C ATOM 602 C CYS B 19 -8.702 6.128 0.276 1.00 1.06 C ATOM 603 O CYS B 19 -9.559 5.427 0.804 1.00 1.57 O ATOM 604 CB CYS B 19 -8.323 4.325 -1.443 1.00 1.51 C ATOM 605 SG CYS B 19 -8.016 3.040 -0.206 1.00 1.32 S ATOM 0 H CYS B 19 -6.133 5.259 -0.030 1.00 0.94 H new ATOM 0 HA CYS B 19 -8.269 6.438 -1.811 1.00 0.93 H new ATOM 0 HB2 CYS B 19 -9.380 4.302 -1.707 1.00 1.51 H new ATOM 0 HB3 CYS B 19 -7.764 4.074 -2.345 1.00 1.51 H new ATOM 611 N GLY B 20 -8.294 7.262 0.767 1.00 1.38 N ATOM 612 CA GLY B 20 -8.848 7.866 2.037 1.00 2.36 C ATOM 613 C GLY B 20 -10.376 7.975 2.147 1.00 2.44 C ATOM 614 O GLY B 20 -10.950 7.764 3.196 1.00 3.21 O ATOM 0 H GLY B 20 -7.568 7.828 0.329 1.00 1.38 H new ATOM 0 HA2 GLY B 20 -8.489 7.274 2.879 1.00 2.36 H new ATOM 0 HA3 GLY B 20 -8.428 8.866 2.148 1.00 2.36 H new ATOM 618 N GLU B 21 -10.969 8.308 1.046 1.00 1.92 N ATOM 619 CA GLU B 21 -12.461 8.486 0.890 1.00 2.23 C ATOM 620 C GLU B 21 -13.288 7.265 1.278 1.00 2.33 C ATOM 621 O GLU B 21 -14.227 7.301 2.051 1.00 3.00 O ATOM 622 CB GLU B 21 -12.864 8.792 -0.596 1.00 2.03 C ATOM 623 CG GLU B 21 -11.636 9.157 -1.486 1.00 1.85 C ATOM 624 CD GLU B 21 -10.682 7.981 -1.679 1.00 0.78 C ATOM 625 OE1 GLU B 21 -11.104 6.844 -1.553 1.00 1.01 O ATOM 626 OE2 GLU B 21 -9.559 8.337 -1.934 1.00 2.20 O ATOM 0 H GLU B 21 -10.456 8.479 0.181 1.00 1.92 H new ATOM 0 HA GLU B 21 -12.677 9.315 1.564 1.00 2.23 H new ATOM 0 HB2 GLU B 21 -13.369 7.923 -1.018 1.00 2.03 H new ATOM 0 HB3 GLU B 21 -13.578 9.615 -0.613 1.00 2.03 H new ATOM 0 HG2 GLU B 21 -11.986 9.500 -2.460 1.00 1.85 H new ATOM 0 HG3 GLU B 21 -11.096 9.987 -1.031 1.00 1.85 H new ATOM 633 N ARG B 22 -12.868 6.200 0.669 1.00 1.67 N ATOM 634 CA ARG B 22 -13.509 4.893 0.854 1.00 1.75 C ATOM 635 C ARG B 22 -13.062 3.930 1.957 1.00 1.69 C ATOM 636 O ARG B 22 -13.873 3.265 2.581 1.00 1.87 O ATOM 637 CB ARG B 22 -13.439 4.269 -0.563 1.00 1.67 C ATOM 638 CG ARG B 22 -14.347 3.016 -0.581 1.00 2.70 C ATOM 639 CD ARG B 22 -13.405 1.875 -0.446 1.00 3.19 C ATOM 640 NE ARG B 22 -14.091 0.757 0.272 1.00 4.11 N ATOM 641 CZ ARG B 22 -13.511 0.295 1.291 1.00 4.03 C ATOM 642 NH1 ARG B 22 -12.638 -0.570 1.104 1.00 4.50 N ATOM 643 NH2 ARG B 22 -13.811 0.724 2.419 1.00 3.93 N ATOM 0 H ARG B 22 -12.075 6.190 0.027 1.00 1.67 H new ATOM 0 HA ARG B 22 -14.502 5.074 1.265 1.00 1.75 H new ATOM 0 HB2 ARG B 22 -13.768 4.989 -1.313 1.00 1.67 H new ATOM 0 HB3 ARG B 22 -12.412 3.999 -0.810 1.00 1.67 H new ATOM 0 HG2 ARG B 22 -15.067 3.035 0.237 1.00 2.70 H new ATOM 0 HG3 ARG B 22 -14.918 2.952 -1.507 1.00 2.70 H new ATOM 0 HD2 ARG B 22 -13.073 1.543 -1.430 1.00 3.19 H new ATOM 0 HD3 ARG B 22 -12.515 2.185 0.103 1.00 3.19 H new ATOM 0 HE ARG B 22 -14.986 0.386 -0.048 1.00 4.11 H new ATOM 0 HH11 ARG B 22 -12.418 -0.876 0.156 1.00 4.50 H new ATOM 0 HH12 ARG B 22 -12.141 -0.973 1.898 1.00 4.50 H new ATOM 0 HH21 ARG B 22 -14.524 1.447 2.517 1.00 3.93 H new ATOM 0 HH22 ARG B 22 -13.344 0.353 3.247 1.00 3.93 H new ATOM 657 N GLY B 23 -11.791 3.858 2.160 1.00 2.05 N ATOM 658 CA GLY B 23 -11.230 2.936 3.232 1.00 2.64 C ATOM 659 C GLY B 23 -10.839 1.520 2.788 1.00 1.82 C ATOM 660 O GLY B 23 -11.441 0.564 3.226 1.00 1.83 O ATOM 0 H GLY B 23 -11.092 4.390 1.641 1.00 2.05 H new ATOM 0 HA2 GLY B 23 -10.350 3.412 3.664 1.00 2.64 H new ATOM 0 HA3 GLY B 23 -11.969 2.851 4.028 1.00 2.64 H new ATOM 664 N PHE B 24 -9.861 1.460 1.935 1.00 1.45 N ATOM 665 CA PHE B 24 -9.254 0.203 1.322 1.00 0.89 C ATOM 666 C PHE B 24 -9.842 -1.264 1.493 1.00 1.13 C ATOM 667 O PHE B 24 -10.548 -1.605 2.415 1.00 1.68 O ATOM 668 CB PHE B 24 -7.768 0.271 1.802 1.00 1.65 C ATOM 669 CG PHE B 24 -7.726 0.516 3.319 1.00 0.98 C ATOM 670 CD1 PHE B 24 -8.036 -0.489 4.204 1.00 0.55 C ATOM 671 CD2 PHE B 24 -7.383 1.760 3.812 1.00 1.85 C ATOM 672 CE1 PHE B 24 -8.008 -0.263 5.562 1.00 1.12 C ATOM 673 CE2 PHE B 24 -7.353 1.990 5.174 1.00 1.40 C ATOM 674 CZ PHE B 24 -7.666 0.977 6.049 1.00 0.66 C ATOM 0 H PHE B 24 -9.404 2.306 1.596 1.00 1.45 H new ATOM 0 HA PHE B 24 -9.491 0.274 0.261 1.00 0.89 H new ATOM 0 HB2 PHE B 24 -7.254 -0.659 1.559 1.00 1.65 H new ATOM 0 HB3 PHE B 24 -7.243 1.071 1.280 1.00 1.65 H new ATOM 0 HD1 PHE B 24 -8.304 -1.466 3.830 1.00 0.55 H new ATOM 0 HD2 PHE B 24 -7.137 2.559 3.128 1.00 1.85 H new ATOM 0 HE1 PHE B 24 -8.255 -1.061 6.246 1.00 1.12 H new ATOM 0 HE2 PHE B 24 -7.084 2.965 5.551 1.00 1.40 H new ATOM 0 HZ PHE B 24 -7.643 1.154 7.114 1.00 0.66 H new ATOM 684 N PHE B 25 -9.540 -2.155 0.580 1.00 1.03 N ATOM 685 CA PHE B 25 -10.049 -3.584 0.648 1.00 1.73 C ATOM 686 C PHE B 25 -8.936 -4.624 0.292 1.00 1.32 C ATOM 687 O PHE B 25 -8.654 -4.918 -0.856 1.00 1.30 O ATOM 688 CB PHE B 25 -11.265 -3.734 -0.325 1.00 2.73 C ATOM 689 CG PHE B 25 -12.215 -4.823 0.209 1.00 3.91 C ATOM 690 CD1 PHE B 25 -11.769 -6.089 0.541 1.00 4.83 C ATOM 691 CD2 PHE B 25 -13.555 -4.533 0.369 1.00 4.56 C ATOM 692 CE1 PHE B 25 -12.643 -7.040 1.024 1.00 6.29 C ATOM 693 CE2 PHE B 25 -14.431 -5.483 0.851 1.00 5.76 C ATOM 694 CZ PHE B 25 -13.976 -6.737 1.179 1.00 6.63 C ATOM 0 H PHE B 25 -8.951 -1.959 -0.230 1.00 1.03 H new ATOM 0 HA PHE B 25 -10.358 -3.791 1.673 1.00 1.73 H new ATOM 0 HB2 PHE B 25 -11.794 -2.785 -0.413 1.00 2.73 H new ATOM 0 HB3 PHE B 25 -10.916 -3.998 -1.323 1.00 2.73 H new ATOM 0 HD1 PHE B 25 -10.724 -6.336 0.421 1.00 4.83 H new ATOM 0 HD2 PHE B 25 -13.922 -3.550 0.114 1.00 4.56 H new ATOM 0 HE1 PHE B 25 -12.280 -8.024 1.281 1.00 6.29 H new ATOM 0 HE2 PHE B 25 -15.477 -5.241 0.971 1.00 5.76 H new ATOM 0 HZ PHE B 25 -14.661 -7.481 1.557 1.00 6.63 H new ATOM 704 N TYR B 26 -8.326 -5.143 1.320 1.00 1.30 N ATOM 705 CA TYR B 26 -7.224 -6.164 1.200 1.00 1.15 C ATOM 706 C TYR B 26 -7.380 -7.323 0.143 1.00 1.15 C ATOM 707 O TYR B 26 -7.764 -8.432 0.456 1.00 1.43 O ATOM 708 CB TYR B 26 -7.023 -6.729 2.642 1.00 1.82 C ATOM 709 CG TYR B 26 -5.563 -7.163 2.715 1.00 1.94 C ATOM 710 CD1 TYR B 26 -5.137 -8.323 2.106 1.00 3.12 C ATOM 711 CD2 TYR B 26 -4.644 -6.367 3.364 1.00 1.33 C ATOM 712 CE1 TYR B 26 -3.807 -8.675 2.144 1.00 3.84 C ATOM 713 CE2 TYR B 26 -3.314 -6.732 3.395 1.00 1.99 C ATOM 714 CZ TYR B 26 -2.905 -7.880 2.784 1.00 3.31 C ATOM 715 OH TYR B 26 -1.583 -8.231 2.784 1.00 4.22 O ATOM 0 H TYR B 26 -8.550 -4.896 2.284 1.00 1.30 H new ATOM 0 HA TYR B 26 -6.357 -5.646 0.789 1.00 1.15 H new ATOM 0 HB2 TYR B 26 -7.244 -5.971 3.394 1.00 1.82 H new ATOM 0 HB3 TYR B 26 -7.691 -7.569 2.830 1.00 1.82 H new ATOM 0 HD1 TYR B 26 -5.848 -8.957 1.598 1.00 3.12 H new ATOM 0 HD2 TYR B 26 -4.965 -5.457 3.849 1.00 1.33 H new ATOM 0 HE1 TYR B 26 -3.477 -9.585 1.665 1.00 3.84 H new ATOM 0 HE2 TYR B 26 -2.595 -6.107 3.904 1.00 1.99 H new ATOM 0 HH TYR B 26 -1.427 -8.918 2.102 1.00 4.22 H new