USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 346 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.069) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -1.49! C(o=-1.5!,f=-3.3!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.338 USER MOD Single : A 21 ASN : amide:sc= -0.571 K(o=-0.57,f=-3.9!) USER MOD Single : B 1 PHE N :NH3+ -107:sc= 1.45 (180deg=0.203) USER MOD Single : B 3 ASN : amide:sc= -0.295 K(o=-0.29,f=-2.1!) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=-0.098) USER MOD Single : B 5 HIS : no HD1:sc= -3.62! C(o=-3.6!,f=-3.9!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0112 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 0:sc= -2.6! USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -7.932 4.802 2.347 1.00 0.00 N ATOM 11 CA ILE A 2 -7.001 4.276 1.306 1.00 0.00 C ATOM 12 C ILE A 2 -6.556 5.419 0.401 1.00 0.00 C ATOM 13 O ILE A 2 -5.423 5.855 0.430 1.00 0.00 O ATOM 14 CB ILE A 2 -7.720 3.219 0.467 1.00 0.00 C ATOM 15 CG1 ILE A 2 -8.258 2.122 1.385 1.00 0.00 C ATOM 16 CG2 ILE A 2 -6.739 2.611 -0.537 1.00 0.00 C ATOM 17 CD1 ILE A 2 -7.093 1.450 2.113 1.00 0.00 C ATOM 0 HA ILE A 2 -6.131 3.830 1.788 1.00 0.00 H new ATOM 0 HB ILE A 2 -8.548 3.681 -0.071 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -8.956 2.547 2.107 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -8.811 1.385 0.803 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -7.251 1.857 -1.135 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.355 3.394 -1.191 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.911 2.147 -0.001 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -7.476 0.667 2.768 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -6.412 1.012 1.383 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -6.559 2.191 2.707 1.00 0.00 H new ATOM 29 N VAL A 3 -7.453 5.903 -0.398 1.00 0.00 N ATOM 30 CA VAL A 3 -7.126 7.025 -1.319 1.00 0.00 C ATOM 31 C VAL A 3 -6.569 8.188 -0.504 1.00 0.00 C ATOM 32 O VAL A 3 -5.628 8.851 -0.893 1.00 0.00 O ATOM 33 CB VAL A 3 -8.422 7.440 -2.045 1.00 0.00 C ATOM 34 CG1 VAL A 3 -8.510 8.962 -2.248 1.00 0.00 C ATOM 35 CG2 VAL A 3 -8.468 6.756 -3.409 1.00 0.00 C ATOM 0 H VAL A 3 -8.414 5.567 -0.456 1.00 0.00 H new ATOM 0 HA VAL A 3 -6.378 6.726 -2.054 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.264 7.135 -1.424 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -9.439 9.207 -2.763 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.490 9.460 -1.279 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.664 9.299 -2.846 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -9.381 7.044 -3.930 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.603 7.061 -3.998 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -8.452 5.674 -3.274 1.00 0.00 H new ATOM 45 N GLU A 4 -7.175 8.448 0.608 1.00 0.00 N ATOM 46 CA GLU A 4 -6.731 9.583 1.462 1.00 0.00 C ATOM 47 C GLU A 4 -5.224 9.509 1.735 1.00 0.00 C ATOM 48 O GLU A 4 -4.566 10.517 1.896 1.00 0.00 O ATOM 49 CB GLU A 4 -7.491 9.541 2.789 1.00 0.00 C ATOM 50 CG GLU A 4 -7.158 10.787 3.617 1.00 0.00 C ATOM 51 CD GLU A 4 -8.215 10.973 4.707 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.347 10.578 4.482 1.00 0.00 O ATOM 53 OE2 GLU A 4 -7.875 11.506 5.751 1.00 0.00 O ATOM 0 H GLU A 4 -7.969 7.920 0.971 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.940 10.515 0.937 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.564 9.493 2.603 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.223 8.642 3.344 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.171 10.684 4.067 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.125 11.666 2.974 1.00 0.00 H new ATOM 60 N GLN A 5 -4.677 8.331 1.811 1.00 0.00 N ATOM 61 CA GLN A 5 -3.215 8.209 2.100 1.00 0.00 C ATOM 62 C GLN A 5 -2.437 7.804 0.846 1.00 0.00 C ATOM 63 O GLN A 5 -1.302 8.193 0.658 1.00 0.00 O ATOM 64 CB GLN A 5 -3.001 7.156 3.187 1.00 0.00 C ATOM 65 CG GLN A 5 -1.646 7.386 3.860 1.00 0.00 C ATOM 66 CD GLN A 5 -1.498 6.428 5.043 1.00 0.00 C ATOM 67 OE1 GLN A 5 -1.702 5.239 4.904 1.00 0.00 O ATOM 68 NE2 GLN A 5 -1.149 6.898 6.209 1.00 0.00 N ATOM 0 H GLN A 5 -5.172 7.448 1.687 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.849 9.179 2.436 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.800 7.213 3.926 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.039 6.157 2.753 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.840 7.225 3.144 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.568 8.418 4.201 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.978 7.897 6.326 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.048 6.267 7.004 1.00 0.00 H new ATOM 77 N CYS A 6 -3.025 7.010 0.004 1.00 0.00 N ATOM 78 CA CYS A 6 -2.303 6.559 -1.222 1.00 0.00 C ATOM 79 C CYS A 6 -2.664 7.451 -2.414 1.00 0.00 C ATOM 80 O CYS A 6 -1.863 7.669 -3.299 1.00 0.00 O ATOM 81 CB CYS A 6 -2.687 5.112 -1.530 1.00 0.00 C ATOM 82 SG CYS A 6 -2.531 4.114 -0.025 1.00 0.00 S ATOM 0 H CYS A 6 -3.974 6.651 0.107 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.229 6.628 -1.047 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.710 5.067 -1.905 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.043 4.712 -2.313 1.00 0.00 H new ATOM 87 N CYS A 7 -3.859 7.963 -2.458 1.00 0.00 N ATOM 88 CA CYS A 7 -4.240 8.824 -3.613 1.00 0.00 C ATOM 89 C CYS A 7 -3.540 10.184 -3.508 1.00 0.00 C ATOM 90 O CYS A 7 -2.720 10.539 -4.331 1.00 0.00 O ATOM 91 CB CYS A 7 -5.755 9.046 -3.603 1.00 0.00 C ATOM 92 SG CYS A 7 -6.422 9.248 -5.286 1.00 0.00 S ATOM 0 H CYS A 7 -4.584 7.826 -1.753 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.939 8.330 -4.537 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.243 8.200 -3.118 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.989 9.931 -3.011 1.00 0.00 H new ATOM 97 N THR A 8 -3.876 10.956 -2.505 1.00 0.00 N ATOM 98 CA THR A 8 -3.254 12.305 -2.345 1.00 0.00 C ATOM 99 C THR A 8 -1.742 12.175 -2.195 1.00 0.00 C ATOM 100 O THR A 8 -0.988 13.016 -2.639 1.00 0.00 O ATOM 101 CB THR A 8 -3.823 12.989 -1.101 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.183 13.327 -1.325 1.00 0.00 O ATOM 103 CG2 THR A 8 -3.019 14.256 -0.805 1.00 0.00 C ATOM 0 H THR A 8 -4.557 10.708 -1.787 1.00 0.00 H new ATOM 0 HA THR A 8 -3.478 12.900 -3.230 1.00 0.00 H new ATOM 0 HB THR A 8 -3.757 12.311 -0.250 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.547 13.764 -0.527 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.423 14.745 0.081 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.976 13.992 -0.630 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.084 14.935 -1.655 1.00 0.00 H new ATOM 111 N SER A 9 -1.296 11.134 -1.566 1.00 0.00 N ATOM 112 CA SER A 9 0.170 10.952 -1.381 1.00 0.00 C ATOM 113 C SER A 9 0.503 9.469 -1.449 1.00 0.00 C ATOM 114 O SER A 9 -0.289 8.661 -1.894 1.00 0.00 O ATOM 115 CB SER A 9 0.595 11.510 -0.019 1.00 0.00 C ATOM 116 OG SER A 9 -0.550 11.656 0.809 1.00 0.00 O ATOM 0 H SER A 9 -1.880 10.397 -1.170 1.00 0.00 H new ATOM 0 HA SER A 9 0.704 11.485 -2.168 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.315 10.841 0.452 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.090 12.473 -0.146 1.00 0.00 H new ATOM 0 HG SER A 9 -0.280 12.011 1.681 1.00 0.00 H new ATOM 122 N ILE A 10 1.677 9.107 -1.030 1.00 0.00 N ATOM 123 CA ILE A 10 2.077 7.685 -1.086 1.00 0.00 C ATOM 124 C ILE A 10 1.945 7.043 0.292 1.00 0.00 C ATOM 125 O ILE A 10 2.328 7.610 1.296 1.00 0.00 O ATOM 126 CB ILE A 10 3.523 7.625 -1.550 1.00 0.00 C ATOM 127 CG1 ILE A 10 3.659 8.483 -2.809 1.00 0.00 C ATOM 128 CG2 ILE A 10 3.908 6.178 -1.859 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.870 9.954 -2.420 1.00 0.00 C ATOM 0 H ILE A 10 2.380 9.741 -0.649 1.00 0.00 H new ATOM 0 HA ILE A 10 1.432 7.141 -1.776 1.00 0.00 H new ATOM 0 HB ILE A 10 4.185 8.000 -0.770 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.499 8.133 -3.409 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.765 8.385 -3.424 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.945 6.141 -2.191 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.792 5.571 -0.961 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.261 5.789 -2.645 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.966 10.559 -3.322 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.017 10.303 -1.839 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.777 10.046 -1.823 1.00 0.00 H new ATOM 141 N CYS A 11 1.416 5.854 0.343 1.00 0.00 N ATOM 142 CA CYS A 11 1.271 5.157 1.652 1.00 0.00 C ATOM 143 C CYS A 11 2.397 4.130 1.786 1.00 0.00 C ATOM 144 O CYS A 11 3.251 4.022 0.929 1.00 0.00 O ATOM 145 CB CYS A 11 -0.092 4.452 1.743 1.00 0.00 C ATOM 146 SG CYS A 11 -0.549 3.741 0.140 1.00 0.00 S ATOM 0 H CYS A 11 1.077 5.333 -0.466 1.00 0.00 H new ATOM 0 HA CYS A 11 1.330 5.887 2.459 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.052 3.666 2.497 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.854 5.162 2.063 1.00 0.00 H new ATOM 151 N SER A 12 2.416 3.382 2.852 1.00 0.00 N ATOM 152 CA SER A 12 3.499 2.374 3.027 1.00 0.00 C ATOM 153 C SER A 12 3.180 1.123 2.209 1.00 0.00 C ATOM 154 O SER A 12 2.119 0.543 2.335 1.00 0.00 O ATOM 155 CB SER A 12 3.609 2.003 4.507 1.00 0.00 C ATOM 156 OG SER A 12 4.666 1.068 4.681 1.00 0.00 O ATOM 0 H SER A 12 1.732 3.424 3.608 1.00 0.00 H new ATOM 0 HA SER A 12 4.444 2.795 2.683 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.796 2.895 5.104 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.669 1.576 4.857 1.00 0.00 H new ATOM 0 HG SER A 12 4.740 0.830 5.629 1.00 0.00 H new ATOM 162 N LEU A 13 4.092 0.692 1.374 1.00 0.00 N ATOM 163 CA LEU A 13 3.820 -0.529 0.568 1.00 0.00 C ATOM 164 C LEU A 13 3.382 -1.640 1.523 1.00 0.00 C ATOM 165 O LEU A 13 2.708 -2.573 1.139 1.00 0.00 O ATOM 166 CB LEU A 13 5.081 -0.912 -0.249 1.00 0.00 C ATOM 167 CG LEU A 13 5.874 -2.074 0.381 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.171 -1.779 1.851 1.00 0.00 C ATOM 169 CD2 LEU A 13 5.080 -3.379 0.257 1.00 0.00 C ATOM 0 H LEU A 13 5.001 1.129 1.219 1.00 0.00 H new ATOM 0 HA LEU A 13 3.020 -0.357 -0.152 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.782 -1.189 -1.260 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.730 -0.041 -0.336 1.00 0.00 H new ATOM 0 HG LEU A 13 6.819 -2.182 -0.151 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.731 -2.608 2.283 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.760 -0.865 1.927 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.234 -1.653 2.393 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.648 -4.194 0.705 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.126 -3.275 0.774 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.901 -3.597 -0.796 1.00 0.00 H new ATOM 181 N TYR A 14 3.730 -1.526 2.777 1.00 0.00 N ATOM 182 CA TYR A 14 3.303 -2.550 3.760 1.00 0.00 C ATOM 183 C TYR A 14 1.814 -2.363 3.977 1.00 0.00 C ATOM 184 O TYR A 14 1.033 -3.293 3.944 1.00 0.00 O ATOM 185 CB TYR A 14 4.042 -2.332 5.082 1.00 0.00 C ATOM 186 CG TYR A 14 4.007 -3.600 5.904 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.573 -4.781 5.402 1.00 0.00 C ATOM 188 CD2 TYR A 14 3.409 -3.594 7.171 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.540 -5.954 6.169 1.00 0.00 C ATOM 190 CE2 TYR A 14 3.376 -4.767 7.937 1.00 0.00 C ATOM 191 CZ TYR A 14 3.941 -5.948 7.436 1.00 0.00 C ATOM 192 OH TYR A 14 3.907 -7.103 8.191 1.00 0.00 O ATOM 0 H TYR A 14 4.292 -0.765 3.159 1.00 0.00 H new ATOM 0 HA TYR A 14 3.524 -3.554 3.399 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.075 -2.042 4.888 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.580 -1.515 5.637 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.034 -4.787 4.425 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.973 -2.685 7.558 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.977 -6.863 5.783 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.915 -4.761 8.914 1.00 0.00 H new ATOM 0 HH TYR A 14 3.457 -6.924 9.043 1.00 0.00 H new ATOM 202 N GLN A 15 1.424 -1.142 4.177 1.00 0.00 N ATOM 203 CA GLN A 15 -0.013 -0.837 4.378 1.00 0.00 C ATOM 204 C GLN A 15 -0.781 -1.219 3.116 1.00 0.00 C ATOM 205 O GLN A 15 -1.838 -1.815 3.176 1.00 0.00 O ATOM 206 CB GLN A 15 -0.187 0.656 4.662 1.00 0.00 C ATOM 207 CG GLN A 15 -1.676 0.975 4.801 1.00 0.00 C ATOM 208 CD GLN A 15 -2.253 0.204 5.990 1.00 0.00 C ATOM 209 OE1 GLN A 15 -2.385 -1.002 5.939 1.00 0.00 O ATOM 210 NE2 GLN A 15 -2.605 0.854 7.065 1.00 0.00 N ATOM 0 H GLN A 15 2.045 -0.334 4.210 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.397 -1.404 5.226 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.342 0.928 5.576 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.249 1.244 3.855 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.818 2.046 4.945 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.204 0.704 3.887 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.494 1.867 7.108 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.991 0.349 7.863 1.00 0.00 H new ATOM 219 N LEU A 16 -0.254 -0.892 1.970 1.00 0.00 N ATOM 220 CA LEU A 16 -0.964 -1.256 0.711 1.00 0.00 C ATOM 221 C LEU A 16 -0.761 -2.742 0.445 1.00 0.00 C ATOM 222 O LEU A 16 -1.583 -3.393 -0.169 1.00 0.00 O ATOM 223 CB LEU A 16 -0.459 -0.386 -0.471 1.00 0.00 C ATOM 224 CG LEU A 16 0.666 -1.063 -1.287 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.158 -2.319 -1.995 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.145 -0.093 -2.369 1.00 0.00 C ATOM 0 H LEU A 16 0.628 -0.394 1.849 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.031 -1.061 0.815 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.296 -0.163 -1.133 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.096 0.566 -0.084 1.00 0.00 H new ATOM 0 HG LEU A 16 1.467 -1.331 -0.598 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.972 -2.772 -2.560 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.210 -3.030 -1.255 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.651 -2.051 -2.675 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.939 -0.561 -2.951 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.313 0.158 -3.027 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.525 0.815 -1.901 1.00 0.00 H new ATOM 238 N GLU A 17 0.327 -3.286 0.901 1.00 0.00 N ATOM 239 CA GLU A 17 0.577 -4.733 0.670 1.00 0.00 C ATOM 240 C GLU A 17 -0.562 -5.533 1.292 1.00 0.00 C ATOM 241 O GLU A 17 -0.869 -6.631 0.871 1.00 0.00 O ATOM 242 CB GLU A 17 1.913 -5.132 1.303 1.00 0.00 C ATOM 243 CG GLU A 17 2.103 -6.647 1.203 1.00 0.00 C ATOM 244 CD GLU A 17 2.961 -7.131 2.373 1.00 0.00 C ATOM 245 OE1 GLU A 17 4.173 -7.078 2.254 1.00 0.00 O ATOM 246 OE2 GLU A 17 2.390 -7.546 3.368 1.00 0.00 O ATOM 0 H GLU A 17 1.053 -2.794 1.422 1.00 0.00 H new ATOM 0 HA GLU A 17 0.624 -4.939 -0.399 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.732 -4.620 0.798 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.938 -4.821 2.348 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.135 -7.147 1.217 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.581 -6.903 0.257 1.00 0.00 H new ATOM 253 N ASN A 18 -1.213 -4.977 2.275 1.00 0.00 N ATOM 254 CA ASN A 18 -2.356 -5.694 2.902 1.00 0.00 C ATOM 255 C ASN A 18 -3.470 -5.797 1.864 1.00 0.00 C ATOM 256 O ASN A 18 -4.345 -6.634 1.947 1.00 0.00 O ATOM 257 CB ASN A 18 -2.856 -4.904 4.110 1.00 0.00 C ATOM 258 CG ASN A 18 -2.844 -5.802 5.351 1.00 0.00 C ATOM 259 OD1 ASN A 18 -3.829 -6.443 5.659 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.763 -5.877 6.078 1.00 0.00 N ATOM 0 H ASN A 18 -1.004 -4.060 2.670 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.048 -6.686 3.233 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.224 -4.031 4.274 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.865 -4.536 3.924 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.745 -6.474 6.905 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.936 -5.339 5.819 1.00 0.00 H new ATOM 267 N TYR A 19 -3.427 -4.938 0.882 1.00 0.00 N ATOM 268 CA TYR A 19 -4.462 -4.951 -0.189 1.00 0.00 C ATOM 269 C TYR A 19 -4.345 -6.248 -0.991 1.00 0.00 C ATOM 270 O TYR A 19 -4.106 -6.231 -2.182 1.00 0.00 O ATOM 271 CB TYR A 19 -4.233 -3.758 -1.123 1.00 0.00 C ATOM 272 CG TYR A 19 -4.205 -2.468 -0.330 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.541 -2.460 1.033 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.844 -1.273 -0.964 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.515 -1.260 1.755 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.818 -0.073 -0.244 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.153 -0.066 1.116 1.00 0.00 C ATOM 278 OH TYR A 19 -4.127 1.118 1.825 1.00 0.00 O ATOM 0 H TYR A 19 -2.710 -4.220 0.776 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.454 -4.886 0.258 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.293 -3.883 -1.660 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.025 -3.716 -1.871 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.820 -3.380 1.525 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.585 -1.277 -2.012 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.774 -1.255 2.804 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.540 0.847 -0.737 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.854 1.849 1.232 1.00 0.00 H new ATOM 288 N CYS A 20 -4.510 -7.370 -0.349 1.00 0.00 N ATOM 289 CA CYS A 20 -4.405 -8.666 -1.075 1.00 0.00 C ATOM 290 C CYS A 20 -5.540 -9.586 -0.648 1.00 0.00 C ATOM 291 O CYS A 20 -6.521 -9.165 -0.068 1.00 0.00 O ATOM 292 CB CYS A 20 -3.078 -9.340 -0.736 1.00 0.00 C ATOM 293 SG CYS A 20 -2.371 -10.077 -2.228 1.00 0.00 S ATOM 0 H CYS A 20 -4.713 -7.446 0.648 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.463 -8.476 -2.147 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.385 -8.611 -0.316 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.232 -10.107 0.023 1.00 0.00 H new ATOM 298 N ASN A 21 -5.401 -10.843 -0.933 1.00 0.00 N ATOM 299 CA ASN A 21 -6.456 -11.822 -0.551 1.00 0.00 C ATOM 300 C ASN A 21 -5.816 -12.997 0.195 1.00 0.00 C ATOM 301 O ASN A 21 -4.649 -13.261 -0.046 1.00 0.00 O ATOM 302 CB ASN A 21 -7.154 -12.339 -1.810 1.00 0.00 C ATOM 303 CG ASN A 21 -8.639 -11.977 -1.755 1.00 0.00 C ATOM 304 OD1 ASN A 21 -9.124 -11.504 -0.746 1.00 0.00 O ATOM 305 ND2 ASN A 21 -9.386 -12.183 -2.804 1.00 0.00 N ATOM 306 OXT ASN A 21 -6.504 -13.609 0.995 1.00 0.00 O ATOM 0 H ASN A 21 -4.597 -11.242 -1.418 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.186 -11.334 0.095 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.695 -11.904 -2.698 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.035 -13.420 -1.887 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -10.378 -11.947 -2.778 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.978 -12.580 -3.650 1.00 0.00 H new ATOM 314 N PHE B 1 5.313 0.426 -6.249 1.00 0.00 N ATOM 315 CA PHE B 1 4.872 1.330 -5.148 1.00 0.00 C ATOM 316 C PHE B 1 5.960 2.376 -4.882 1.00 0.00 C ATOM 317 O PHE B 1 6.592 2.381 -3.843 1.00 0.00 O ATOM 318 CB PHE B 1 4.616 0.508 -3.877 1.00 0.00 C ATOM 319 CG PHE B 1 5.508 -0.714 -3.867 1.00 0.00 C ATOM 320 CD1 PHE B 1 6.817 -0.620 -3.378 1.00 0.00 C ATOM 321 CD2 PHE B 1 5.027 -1.941 -4.347 1.00 0.00 C ATOM 322 CE1 PHE B 1 7.646 -1.750 -3.368 1.00 0.00 C ATOM 323 CE2 PHE B 1 5.855 -3.072 -4.337 1.00 0.00 C ATOM 324 CZ PHE B 1 7.165 -2.976 -3.848 1.00 0.00 C ATOM 0 H1 PHE B 1 4.774 0.641 -7.112 1.00 0.00 H new ATOM 0 H2 PHE B 1 6.327 0.568 -6.430 1.00 0.00 H new ATOM 0 H3 PHE B 1 5.146 -0.563 -5.974 1.00 0.00 H new ATOM 0 HA PHE B 1 3.950 1.835 -5.437 1.00 0.00 H new ATOM 0 HB2 PHE B 1 4.809 1.117 -2.994 1.00 0.00 H new ATOM 0 HB3 PHE B 1 3.570 0.206 -3.833 1.00 0.00 H new ATOM 0 HD1 PHE B 1 7.188 0.324 -3.008 1.00 0.00 H new ATOM 0 HD2 PHE B 1 4.018 -2.014 -4.725 1.00 0.00 H new ATOM 0 HE1 PHE B 1 8.655 -1.676 -2.991 1.00 0.00 H new ATOM 0 HE2 PHE B 1 5.484 -4.017 -4.706 1.00 0.00 H new ATOM 0 HZ PHE B 1 7.804 -3.847 -3.841 1.00 0.00 H new ATOM 336 N VAL B 2 6.182 3.264 -5.817 1.00 0.00 N ATOM 337 CA VAL B 2 7.225 4.314 -5.629 1.00 0.00 C ATOM 338 C VAL B 2 6.661 5.432 -4.744 1.00 0.00 C ATOM 339 O VAL B 2 5.575 5.318 -4.211 1.00 0.00 O ATOM 340 CB VAL B 2 7.635 4.871 -7.002 1.00 0.00 C ATOM 341 CG1 VAL B 2 6.629 5.928 -7.466 1.00 0.00 C ATOM 342 CG2 VAL B 2 9.025 5.500 -6.905 1.00 0.00 C ATOM 0 H VAL B 2 5.683 3.306 -6.706 1.00 0.00 H new ATOM 0 HA VAL B 2 8.103 3.889 -5.144 1.00 0.00 H new ATOM 0 HB VAL B 2 7.651 4.054 -7.724 1.00 0.00 H new ATOM 0 HG11 VAL B 2 6.931 6.315 -8.439 1.00 0.00 H new ATOM 0 HG12 VAL B 2 5.639 5.478 -7.545 1.00 0.00 H new ATOM 0 HG13 VAL B 2 6.600 6.744 -6.744 1.00 0.00 H new ATOM 0 HG21 VAL B 2 9.315 5.895 -7.879 1.00 0.00 H new ATOM 0 HG22 VAL B 2 9.008 6.310 -6.176 1.00 0.00 H new ATOM 0 HG23 VAL B 2 9.745 4.744 -6.591 1.00 0.00 H new ATOM 352 N ASN B 3 7.383 6.508 -4.573 1.00 0.00 N ATOM 353 CA ASN B 3 6.865 7.607 -3.711 1.00 0.00 C ATOM 354 C ASN B 3 6.375 8.775 -4.574 1.00 0.00 C ATOM 355 O ASN B 3 6.922 9.859 -4.534 1.00 0.00 O ATOM 356 CB ASN B 3 7.962 8.104 -2.772 1.00 0.00 C ATOM 357 CG ASN B 3 8.905 6.952 -2.427 1.00 0.00 C ATOM 358 OD1 ASN B 3 9.684 6.518 -3.253 1.00 0.00 O ATOM 359 ND2 ASN B 3 8.862 6.432 -1.233 1.00 0.00 N ATOM 0 H ASN B 3 8.300 6.672 -4.989 1.00 0.00 H new ATOM 0 HA ASN B 3 6.033 7.217 -3.124 1.00 0.00 H new ATOM 0 HB2 ASN B 3 8.519 8.914 -3.244 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.519 8.509 -1.862 1.00 0.00 H new ATOM 0 HD21 ASN B 3 9.483 5.660 -0.990 1.00 0.00 H new ATOM 0 HD22 ASN B 3 8.208 6.797 -0.541 1.00 0.00 H new ATOM 366 N GLN B 4 5.334 8.569 -5.331 1.00 0.00 N ATOM 367 CA GLN B 4 4.792 9.671 -6.175 1.00 0.00 C ATOM 368 C GLN B 4 3.288 9.462 -6.365 1.00 0.00 C ATOM 369 O GLN B 4 2.834 9.086 -7.429 1.00 0.00 O ATOM 370 CB GLN B 4 5.482 9.670 -7.539 1.00 0.00 C ATOM 371 CG GLN B 4 6.460 10.843 -7.619 1.00 0.00 C ATOM 372 CD GLN B 4 6.637 11.260 -9.080 1.00 0.00 C ATOM 373 OE1 GLN B 4 5.691 11.661 -9.728 1.00 0.00 O ATOM 374 NE2 GLN B 4 7.817 11.181 -9.628 1.00 0.00 N ATOM 0 H GLN B 4 4.834 7.683 -5.402 1.00 0.00 H new ATOM 0 HA GLN B 4 4.975 10.627 -5.684 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.013 8.730 -7.689 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.740 9.747 -8.334 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.086 11.683 -7.033 1.00 0.00 H new ATOM 0 HG3 GLN B 4 7.422 10.559 -7.192 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.611 10.844 -9.083 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.947 11.456 -10.602 1.00 0.00 H new ATOM 383 N HIS B 5 2.510 9.707 -5.346 1.00 0.00 N ATOM 384 CA HIS B 5 1.038 9.531 -5.467 1.00 0.00 C ATOM 385 C HIS B 5 0.708 8.102 -5.897 1.00 0.00 C ATOM 386 O HIS B 5 1.510 7.413 -6.494 1.00 0.00 O ATOM 387 CB HIS B 5 0.499 10.536 -6.478 1.00 0.00 C ATOM 388 CG HIS B 5 0.617 11.896 -5.862 1.00 0.00 C ATOM 389 ND1 HIS B 5 1.761 12.648 -6.003 1.00 0.00 N ATOM 390 CD2 HIS B 5 -0.236 12.589 -5.050 1.00 0.00 C ATOM 391 CE1 HIS B 5 1.581 13.759 -5.277 1.00 0.00 C ATOM 392 NE2 HIS B 5 0.373 13.767 -4.675 1.00 0.00 N ATOM 0 H HIS B 5 2.834 10.023 -4.432 1.00 0.00 H new ATOM 0 HA HIS B 5 0.567 9.707 -4.500 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.064 10.486 -7.409 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -0.540 10.314 -6.724 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -1.223 12.267 -4.752 1.00 0.00 H new ATOM 0 HE1 HIS B 5 2.311 14.550 -5.185 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -0.009 14.493 -4.069 1.00 0.00 H new ATOM 400 N LEU B 6 -0.470 7.652 -5.570 1.00 0.00 N ATOM 401 CA LEU B 6 -0.877 6.265 -5.920 1.00 0.00 C ATOM 402 C LEU B 6 -2.296 6.285 -6.491 1.00 0.00 C ATOM 403 O LEU B 6 -2.523 6.122 -7.683 1.00 0.00 O ATOM 404 CB LEU B 6 -0.854 5.430 -4.635 1.00 0.00 C ATOM 405 CG LEU B 6 0.244 4.375 -4.716 1.00 0.00 C ATOM 406 CD1 LEU B 6 -0.238 3.247 -5.609 1.00 0.00 C ATOM 407 CD2 LEU B 6 1.519 4.988 -5.303 1.00 0.00 C ATOM 0 H LEU B 6 -1.176 8.193 -5.070 1.00 0.00 H new ATOM 0 HA LEU B 6 -0.200 5.841 -6.662 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -0.685 6.077 -3.774 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -1.821 4.949 -4.487 1.00 0.00 H new ATOM 0 HG LEU B 6 0.467 3.996 -3.718 1.00 0.00 H new ATOM 0 HD11 LEU B 6 0.536 2.482 -5.679 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -1.143 2.810 -5.187 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -0.453 3.637 -6.604 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.297 4.227 -5.357 1.00 0.00 H new ATOM 0 HD22 LEU B 6 1.313 5.368 -6.304 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.855 5.807 -4.667 1.00 0.00 H new ATOM 419 N CYS B 7 -3.240 6.476 -5.631 1.00 0.00 N ATOM 420 CA CYS B 7 -4.667 6.529 -6.053 1.00 0.00 C ATOM 421 C CYS B 7 -5.155 5.149 -6.486 1.00 0.00 C ATOM 422 O CYS B 7 -4.469 4.155 -6.355 1.00 0.00 O ATOM 423 CB CYS B 7 -4.841 7.533 -7.204 1.00 0.00 C ATOM 424 SG CYS B 7 -4.841 9.219 -6.544 1.00 0.00 S ATOM 0 H CYS B 7 -3.087 6.601 -4.630 1.00 0.00 H new ATOM 0 HA CYS B 7 -5.264 6.855 -5.201 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -4.035 7.415 -7.928 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -5.775 7.338 -7.732 1.00 0.00 H new ATOM 429 N GLY B 8 -6.360 5.095 -6.974 1.00 0.00 N ATOM 430 CA GLY B 8 -6.965 3.803 -7.396 1.00 0.00 C ATOM 431 C GLY B 8 -5.980 2.931 -8.183 1.00 0.00 C ATOM 432 O GLY B 8 -5.512 1.927 -7.694 1.00 0.00 O ATOM 0 H GLY B 8 -6.963 5.908 -7.101 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -7.306 3.259 -6.515 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -7.844 3.999 -8.010 1.00 0.00 H new ATOM 436 N SER B 9 -5.717 3.261 -9.417 1.00 0.00 N ATOM 437 CA SER B 9 -4.827 2.390 -10.245 1.00 0.00 C ATOM 438 C SER B 9 -3.427 2.199 -9.649 1.00 0.00 C ATOM 439 O SER B 9 -3.039 1.076 -9.403 1.00 0.00 O ATOM 440 CB SER B 9 -4.704 2.948 -11.657 1.00 0.00 C ATOM 441 OG SER B 9 -4.574 4.362 -11.601 1.00 0.00 O ATOM 0 H SER B 9 -6.076 4.091 -9.889 1.00 0.00 H new ATOM 0 HA SER B 9 -5.301 1.409 -10.263 1.00 0.00 H new ATOM 0 HB2 SER B 9 -3.839 2.513 -12.157 1.00 0.00 H new ATOM 0 HB3 SER B 9 -5.581 2.676 -12.244 1.00 0.00 H new ATOM 0 HG SER B 9 -4.493 4.719 -12.510 1.00 0.00 H new ATOM 447 N ASP B 10 -2.640 3.244 -9.441 1.00 0.00 N ATOM 448 CA ASP B 10 -1.263 3.013 -8.898 1.00 0.00 C ATOM 449 C ASP B 10 -1.329 1.935 -7.833 1.00 0.00 C ATOM 450 O ASP B 10 -0.496 1.056 -7.768 1.00 0.00 O ATOM 451 CB ASP B 10 -0.695 4.285 -8.298 1.00 0.00 C ATOM 452 CG ASP B 10 -0.735 5.407 -9.339 1.00 0.00 C ATOM 453 OD1 ASP B 10 -1.791 5.618 -9.913 1.00 0.00 O ATOM 454 OD2 ASP B 10 0.289 6.037 -9.541 1.00 0.00 O ATOM 0 H ASP B 10 -2.889 4.217 -9.620 1.00 0.00 H new ATOM 0 HA ASP B 10 -0.611 2.700 -9.713 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -1.270 4.572 -7.417 1.00 0.00 H new ATOM 0 HB3 ASP B 10 0.330 4.117 -7.969 1.00 0.00 H new ATOM 459 N LEU B 11 -2.355 1.958 -7.038 1.00 0.00 N ATOM 460 CA LEU B 11 -2.510 0.887 -6.030 1.00 0.00 C ATOM 461 C LEU B 11 -2.500 -0.400 -6.825 1.00 0.00 C ATOM 462 O LEU B 11 -1.511 -1.097 -6.904 1.00 0.00 O ATOM 463 CB LEU B 11 -3.871 1.035 -5.322 1.00 0.00 C ATOM 464 CG LEU B 11 -3.738 1.649 -3.917 1.00 0.00 C ATOM 465 CD1 LEU B 11 -2.440 2.428 -3.784 1.00 0.00 C ATOM 466 CD2 LEU B 11 -4.900 2.614 -3.682 1.00 0.00 C ATOM 0 H LEU B 11 -3.088 2.668 -7.043 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.728 0.918 -5.272 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -4.527 1.660 -5.928 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -4.345 0.057 -5.245 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.746 0.839 -3.187 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.371 2.851 -2.782 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.596 1.760 -3.955 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.421 3.232 -4.520 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.813 3.053 -2.688 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -4.874 3.405 -4.432 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -5.843 2.073 -3.758 1.00 0.00 H new ATOM 478 N VAL B 12 -3.616 -0.682 -7.431 1.00 0.00 N ATOM 479 CA VAL B 12 -3.778 -1.894 -8.294 1.00 0.00 C ATOM 480 C VAL B 12 -2.446 -2.268 -8.910 1.00 0.00 C ATOM 481 O VAL B 12 -2.100 -3.422 -9.068 1.00 0.00 O ATOM 482 CB VAL B 12 -4.694 -1.559 -9.473 1.00 0.00 C ATOM 483 CG1 VAL B 12 -5.156 -2.837 -10.128 1.00 0.00 C ATOM 484 CG2 VAL B 12 -5.919 -0.788 -9.034 1.00 0.00 C ATOM 0 H VAL B 12 -4.454 -0.105 -7.364 1.00 0.00 H new ATOM 0 HA VAL B 12 -4.178 -2.698 -7.676 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.121 -0.943 -10.166 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.809 -2.600 -10.968 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.291 -3.395 -10.487 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.702 -3.440 -9.403 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.542 -0.571 -9.901 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -6.487 -1.384 -8.319 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -5.612 0.147 -8.564 1.00 0.00 H new ATOM 494 N GLU B 13 -1.725 -1.271 -9.283 1.00 0.00 N ATOM 495 CA GLU B 13 -0.418 -1.479 -9.932 1.00 0.00 C ATOM 496 C GLU B 13 0.609 -1.822 -8.861 1.00 0.00 C ATOM 497 O GLU B 13 1.264 -2.843 -8.928 1.00 0.00 O ATOM 498 CB GLU B 13 -0.081 -0.195 -10.673 1.00 0.00 C ATOM 499 CG GLU B 13 -1.328 0.220 -11.468 1.00 0.00 C ATOM 500 CD GLU B 13 -0.931 0.545 -12.911 1.00 0.00 C ATOM 501 OE1 GLU B 13 -0.698 -0.387 -13.664 1.00 0.00 O ATOM 502 OE2 GLU B 13 -0.867 1.718 -13.237 1.00 0.00 O ATOM 0 H GLU B 13 -1.991 -0.294 -9.164 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.428 -2.304 -10.644 1.00 0.00 H new ATOM 0 HB2 GLU B 13 0.205 0.589 -9.972 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.766 -0.349 -11.341 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -2.064 -0.583 -11.455 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -1.795 1.089 -11.004 1.00 0.00 H new ATOM 509 N ALA B 14 0.716 -1.022 -7.839 1.00 0.00 N ATOM 510 CA ALA B 14 1.654 -1.379 -6.752 1.00 0.00 C ATOM 511 C ALA B 14 1.188 -2.727 -6.224 1.00 0.00 C ATOM 512 O ALA B 14 1.952 -3.661 -6.088 1.00 0.00 O ATOM 513 CB ALA B 14 1.595 -0.328 -5.637 1.00 0.00 C ATOM 0 H ALA B 14 0.201 -0.150 -7.713 1.00 0.00 H new ATOM 0 HA ALA B 14 2.683 -1.421 -7.109 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.289 -0.601 -4.842 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.870 0.646 -6.041 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.583 -0.281 -5.234 1.00 0.00 H new ATOM 519 N LEU B 15 -0.089 -2.831 -5.979 1.00 0.00 N ATOM 520 CA LEU B 15 -0.670 -4.123 -5.501 1.00 0.00 C ATOM 521 C LEU B 15 -0.199 -5.230 -6.434 1.00 0.00 C ATOM 522 O LEU B 15 0.371 -6.222 -6.024 1.00 0.00 O ATOM 523 CB LEU B 15 -2.211 -4.105 -5.578 1.00 0.00 C ATOM 524 CG LEU B 15 -2.847 -2.790 -5.108 1.00 0.00 C ATOM 525 CD1 LEU B 15 -4.087 -3.107 -4.294 1.00 0.00 C ATOM 526 CD2 LEU B 15 -1.906 -1.950 -4.247 1.00 0.00 C ATOM 0 H LEU B 15 -0.762 -2.072 -6.089 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.354 -4.279 -4.469 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.515 -4.295 -6.607 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -2.604 -4.922 -4.973 1.00 0.00 H new ATOM 0 HG LEU B 15 -3.086 -2.211 -6.000 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -4.547 -2.179 -3.955 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -4.796 -3.659 -4.911 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.810 -3.712 -3.430 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.411 -1.033 -3.945 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.621 -2.516 -3.360 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.013 -1.701 -4.821 1.00 0.00 H new ATOM 538 N TYR B 16 -0.468 -5.056 -7.693 1.00 0.00 N ATOM 539 CA TYR B 16 -0.087 -6.070 -8.712 1.00 0.00 C ATOM 540 C TYR B 16 1.391 -6.418 -8.570 1.00 0.00 C ATOM 541 O TYR B 16 1.841 -7.455 -9.013 1.00 0.00 O ATOM 542 CB TYR B 16 -0.345 -5.494 -10.107 1.00 0.00 C ATOM 543 CG TYR B 16 -1.666 -6.006 -10.636 1.00 0.00 C ATOM 544 CD1 TYR B 16 -2.020 -7.350 -10.461 1.00 0.00 C ATOM 545 CD2 TYR B 16 -2.538 -5.132 -11.299 1.00 0.00 C ATOM 546 CE1 TYR B 16 -3.246 -7.822 -10.951 1.00 0.00 C ATOM 547 CE2 TYR B 16 -3.764 -5.603 -11.789 1.00 0.00 C ATOM 548 CZ TYR B 16 -4.118 -6.947 -11.615 1.00 0.00 C ATOM 549 OH TYR B 16 -5.325 -7.411 -12.097 1.00 0.00 O ATOM 0 H TYR B 16 -0.946 -4.237 -8.068 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.680 -6.973 -8.567 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -0.357 -4.405 -10.064 1.00 0.00 H new ATOM 0 HB3 TYR B 16 0.462 -5.777 -10.783 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -1.348 -8.023 -9.949 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.265 -4.096 -11.432 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.519 -8.858 -10.817 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -4.436 -4.930 -12.301 1.00 0.00 H new ATOM 0 HH TYR B 16 -5.809 -6.676 -12.529 1.00 0.00 H new ATOM 559 N LEU B 17 2.152 -5.556 -7.963 1.00 0.00 N ATOM 560 CA LEU B 17 3.607 -5.840 -7.805 1.00 0.00 C ATOM 561 C LEU B 17 3.914 -6.236 -6.362 1.00 0.00 C ATOM 562 O LEU B 17 4.642 -7.174 -6.105 1.00 0.00 O ATOM 563 CB LEU B 17 4.413 -4.597 -8.180 1.00 0.00 C ATOM 564 CG LEU B 17 4.131 -4.228 -9.637 1.00 0.00 C ATOM 565 CD1 LEU B 17 4.643 -2.814 -9.911 1.00 0.00 C ATOM 566 CD2 LEU B 17 4.849 -5.215 -10.560 1.00 0.00 C ATOM 0 H LEU B 17 1.834 -4.670 -7.570 1.00 0.00 H new ATOM 0 HA LEU B 17 3.881 -6.665 -8.462 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.147 -3.767 -7.525 1.00 0.00 H new ATOM 0 HB3 LEU B 17 5.478 -4.785 -8.041 1.00 0.00 H new ATOM 0 HG LEU B 17 3.058 -4.270 -9.822 1.00 0.00 H new ATOM 0 HD11 LEU B 17 4.443 -2.549 -10.949 1.00 0.00 H new ATOM 0 HD12 LEU B 17 4.135 -2.109 -9.252 1.00 0.00 H new ATOM 0 HD13 LEU B 17 5.717 -2.774 -9.727 1.00 0.00 H new ATOM 0 HD21 LEU B 17 4.649 -4.953 -11.599 1.00 0.00 H new ATOM 0 HD22 LEU B 17 5.922 -5.171 -10.375 1.00 0.00 H new ATOM 0 HD23 LEU B 17 4.488 -6.225 -10.364 1.00 0.00 H new ATOM 578 N VAL B 18 3.372 -5.529 -5.421 1.00 0.00 N ATOM 579 CA VAL B 18 3.643 -5.867 -3.992 1.00 0.00 C ATOM 580 C VAL B 18 3.049 -7.242 -3.663 1.00 0.00 C ATOM 581 O VAL B 18 3.522 -7.931 -2.782 1.00 0.00 O ATOM 582 CB VAL B 18 3.040 -4.794 -3.070 1.00 0.00 C ATOM 583 CG1 VAL B 18 1.726 -4.297 -3.646 1.00 0.00 C ATOM 584 CG2 VAL B 18 2.769 -5.376 -1.681 1.00 0.00 C ATOM 0 H VAL B 18 2.753 -4.732 -5.571 1.00 0.00 H new ATOM 0 HA VAL B 18 4.721 -5.898 -3.832 1.00 0.00 H new ATOM 0 HB VAL B 18 3.752 -3.972 -2.992 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.304 -3.537 -2.988 1.00 0.00 H new ATOM 0 HG12 VAL B 18 1.901 -3.867 -4.632 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.028 -5.130 -3.732 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.342 -4.604 -1.040 1.00 0.00 H new ATOM 0 HG22 VAL B 18 2.068 -6.206 -1.765 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.703 -5.732 -1.247 1.00 0.00 H new ATOM 594 N CYS B 19 2.020 -7.645 -4.352 1.00 0.00 N ATOM 595 CA CYS B 19 1.414 -8.977 -4.053 1.00 0.00 C ATOM 596 C CYS B 19 1.564 -9.909 -5.256 1.00 0.00 C ATOM 597 O CYS B 19 1.434 -11.111 -5.139 1.00 0.00 O ATOM 598 CB CYS B 19 -0.070 -8.809 -3.721 1.00 0.00 C ATOM 599 SG CYS B 19 -0.415 -9.591 -2.127 1.00 0.00 S ATOM 0 H CYS B 19 1.574 -7.118 -5.103 1.00 0.00 H new ATOM 0 HA CYS B 19 1.932 -9.412 -3.198 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -0.329 -7.751 -3.684 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -0.683 -9.260 -4.501 1.00 0.00 H new ATOM 604 N GLY B 20 1.838 -9.370 -6.409 1.00 0.00 N ATOM 605 CA GLY B 20 1.997 -10.234 -7.614 1.00 0.00 C ATOM 606 C GLY B 20 0.689 -10.261 -8.407 1.00 0.00 C ATOM 607 O GLY B 20 0.114 -9.232 -8.709 1.00 0.00 O ATOM 0 H GLY B 20 1.959 -8.370 -6.571 1.00 0.00 H new ATOM 0 HA2 GLY B 20 2.805 -9.856 -8.240 1.00 0.00 H new ATOM 0 HA3 GLY B 20 2.272 -11.245 -7.314 1.00 0.00 H new ATOM 611 N GLU B 21 0.214 -11.428 -8.750 1.00 0.00 N ATOM 612 CA GLU B 21 -1.056 -11.521 -9.525 1.00 0.00 C ATOM 613 C GLU B 21 -1.896 -12.688 -8.998 1.00 0.00 C ATOM 614 O GLU B 21 -2.634 -13.314 -9.733 1.00 0.00 O ATOM 615 CB GLU B 21 -0.731 -11.757 -11.003 1.00 0.00 C ATOM 616 CG GLU B 21 -1.495 -10.748 -11.864 1.00 0.00 C ATOM 617 CD GLU B 21 -0.612 -10.303 -13.031 1.00 0.00 C ATOM 618 OE1 GLU B 21 -0.159 -11.165 -13.767 1.00 0.00 O ATOM 619 OE2 GLU B 21 -0.404 -9.109 -13.169 1.00 0.00 O ATOM 0 H GLU B 21 0.651 -12.322 -8.526 1.00 0.00 H new ATOM 0 HA GLU B 21 -1.617 -10.593 -9.415 1.00 0.00 H new ATOM 0 HB2 GLU B 21 0.341 -11.655 -11.171 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -1.003 -12.773 -11.288 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -2.414 -11.197 -12.240 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -1.784 -9.886 -11.263 1.00 0.00 H new ATOM 626 N ARG B 22 -1.787 -12.989 -7.733 1.00 0.00 N ATOM 627 CA ARG B 22 -2.578 -14.119 -7.164 1.00 0.00 C ATOM 628 C ARG B 22 -4.012 -13.661 -6.890 1.00 0.00 C ATOM 629 O ARG B 22 -4.807 -14.389 -6.330 1.00 0.00 O ATOM 630 CB ARG B 22 -1.938 -14.581 -5.853 1.00 0.00 C ATOM 631 CG ARG B 22 -2.475 -15.964 -5.483 1.00 0.00 C ATOM 632 CD ARG B 22 -2.072 -16.971 -6.561 1.00 0.00 C ATOM 633 NE ARG B 22 -2.050 -18.341 -5.978 1.00 0.00 N ATOM 634 CZ ARG B 22 -2.769 -19.288 -6.514 1.00 0.00 C ATOM 635 NH1 ARG B 22 -4.040 -19.092 -6.744 1.00 0.00 N ATOM 636 NH2 ARG B 22 -2.219 -20.430 -6.820 1.00 0.00 N ATOM 0 H ARG B 22 -1.185 -12.502 -7.069 1.00 0.00 H new ATOM 0 HA ARG B 22 -2.590 -14.942 -7.878 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -0.854 -14.616 -5.958 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -2.158 -13.869 -5.058 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -2.079 -16.273 -4.515 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -3.560 -15.931 -5.388 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -2.775 -16.930 -7.393 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -1.090 -16.719 -6.961 1.00 0.00 H new ATOM 0 HE ARG B 22 -1.473 -18.539 -5.160 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -4.470 -18.199 -6.504 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -4.603 -19.832 -7.163 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -1.227 -20.583 -6.640 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -2.781 -21.171 -7.239 1.00 0.00 H new ATOM 650 N GLY B 23 -4.350 -12.461 -7.273 1.00 0.00 N ATOM 651 CA GLY B 23 -5.732 -11.963 -7.025 1.00 0.00 C ATOM 652 C GLY B 23 -5.748 -11.136 -5.739 1.00 0.00 C ATOM 653 O GLY B 23 -6.226 -11.576 -4.712 1.00 0.00 O ATOM 0 H GLY B 23 -3.730 -11.804 -7.747 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -6.068 -11.356 -7.866 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -6.423 -12.801 -6.940 1.00 0.00 H new ATOM 657 N PHE B 24 -5.222 -9.943 -5.786 1.00 0.00 N ATOM 658 CA PHE B 24 -5.197 -9.088 -4.566 1.00 0.00 C ATOM 659 C PHE B 24 -6.514 -8.315 -4.448 1.00 0.00 C ATOM 660 O PHE B 24 -7.272 -8.211 -5.391 1.00 0.00 O ATOM 661 CB PHE B 24 -4.026 -8.105 -4.661 1.00 0.00 C ATOM 662 CG PHE B 24 -4.343 -7.017 -5.661 1.00 0.00 C ATOM 663 CD1 PHE B 24 -5.212 -5.977 -5.311 1.00 0.00 C ATOM 664 CD2 PHE B 24 -3.759 -7.043 -6.936 1.00 0.00 C ATOM 665 CE1 PHE B 24 -5.500 -4.962 -6.235 1.00 0.00 C ATOM 666 CE2 PHE B 24 -4.045 -6.027 -7.860 1.00 0.00 C ATOM 667 CZ PHE B 24 -4.917 -4.985 -7.508 1.00 0.00 C ATOM 0 H PHE B 24 -4.808 -9.523 -6.618 1.00 0.00 H new ATOM 0 HA PHE B 24 -5.074 -9.716 -3.684 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -3.830 -7.665 -3.683 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -3.121 -8.633 -4.961 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -5.661 -5.956 -4.329 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.089 -7.846 -7.206 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.172 -4.161 -5.964 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.595 -6.047 -8.841 1.00 0.00 H new ATOM 0 HZ PHE B 24 -5.138 -4.202 -8.218 1.00 0.00 H new ATOM 677 N PHE B 25 -6.790 -7.772 -3.292 1.00 0.00 N ATOM 678 CA PHE B 25 -8.052 -7.002 -3.104 1.00 0.00 C ATOM 679 C PHE B 25 -7.716 -5.605 -2.578 1.00 0.00 C ATOM 680 O PHE B 25 -6.916 -5.451 -1.677 1.00 0.00 O ATOM 681 CB PHE B 25 -8.943 -7.730 -2.093 1.00 0.00 C ATOM 682 CG PHE B 25 -10.174 -6.900 -1.813 1.00 0.00 C ATOM 683 CD1 PHE B 25 -11.294 -7.004 -2.648 1.00 0.00 C ATOM 684 CD2 PHE B 25 -10.197 -6.028 -0.717 1.00 0.00 C ATOM 685 CE1 PHE B 25 -12.437 -6.236 -2.389 1.00 0.00 C ATOM 686 CE2 PHE B 25 -11.340 -5.258 -0.457 1.00 0.00 C ATOM 687 CZ PHE B 25 -12.460 -5.363 -1.293 1.00 0.00 C ATOM 0 H PHE B 25 -6.193 -7.830 -2.467 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.577 -6.916 -4.055 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.231 -8.706 -2.483 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.393 -7.906 -1.169 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.276 -7.677 -3.492 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.334 -5.949 -0.072 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -13.300 -6.317 -3.034 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -11.357 -4.584 0.387 1.00 0.00 H new ATOM 0 HZ PHE B 25 -13.341 -4.771 -1.093 1.00 0.00 H new ATOM 697 N TYR B 26 -8.311 -4.585 -3.136 1.00 0.00 N ATOM 698 CA TYR B 26 -8.010 -3.205 -2.663 1.00 0.00 C ATOM 699 C TYR B 26 -9.179 -2.274 -3.014 1.00 0.00 C ATOM 700 O TYR B 26 -9.802 -2.408 -4.048 1.00 0.00 O ATOM 701 CB TYR B 26 -6.697 -2.740 -3.318 1.00 0.00 C ATOM 702 CG TYR B 26 -6.960 -1.882 -4.542 1.00 0.00 C ATOM 703 CD1 TYR B 26 -7.729 -2.385 -5.599 1.00 0.00 C ATOM 704 CD2 TYR B 26 -6.452 -0.576 -4.608 1.00 0.00 C ATOM 705 CE1 TYR B 26 -7.998 -1.584 -6.712 1.00 0.00 C ATOM 706 CE2 TYR B 26 -6.712 0.222 -5.726 1.00 0.00 C ATOM 707 CZ TYR B 26 -7.491 -0.278 -6.777 1.00 0.00 C ATOM 708 OH TYR B 26 -7.764 0.515 -7.873 1.00 0.00 O ATOM 0 H TYR B 26 -8.989 -4.648 -3.895 1.00 0.00 H new ATOM 0 HA TYR B 26 -7.887 -3.185 -1.580 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.109 -2.174 -2.595 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.103 -3.609 -3.602 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -8.114 -3.393 -5.554 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -5.859 -0.186 -3.794 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -8.597 -1.971 -7.523 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -6.312 1.224 -5.779 1.00 0.00 H new ATOM 0 HH TYR B 26 -8.325 0.018 -8.505 1.00 0.00 H new ATOM 718 N THR B 27 -9.491 -1.343 -2.151 1.00 0.00 N ATOM 719 CA THR B 27 -10.630 -0.421 -2.429 1.00 0.00 C ATOM 720 C THR B 27 -10.143 1.029 -2.467 1.00 0.00 C ATOM 721 O THR B 27 -9.014 1.330 -2.134 1.00 0.00 O ATOM 722 CB THR B 27 -11.676 -0.568 -1.321 1.00 0.00 C ATOM 723 OG1 THR B 27 -11.068 -0.312 -0.062 1.00 0.00 O ATOM 724 CG2 THR B 27 -12.244 -1.987 -1.333 1.00 0.00 C ATOM 0 H THR B 27 -9.007 -1.182 -1.268 1.00 0.00 H new ATOM 0 HA THR B 27 -11.065 -0.676 -3.395 1.00 0.00 H new ATOM 0 HB THR B 27 -12.484 0.144 -1.489 1.00 0.00 H new ATOM 0 HG1 THR B 27 -11.736 -0.404 0.649 1.00 0.00 H new ATOM 0 HG21 THR B 27 -12.988 -2.088 -0.543 1.00 0.00 H new ATOM 0 HG22 THR B 27 -12.711 -2.184 -2.298 1.00 0.00 H new ATOM 0 HG23 THR B 27 -11.439 -2.703 -1.166 1.00 0.00 H new