USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 443 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 47 ASN : amide:sc= 1.46 K(o=2.3,f=-3.6!) USER MOD Set 1.2: A 49 THR OG1 : rot -170:sc= 0.843 USER MOD Set 2.1: A 2 THR OG1 : rot -177:sc= 1.61 USER MOD Set 2.2: A 5 GLN : amide:sc= 0.731 K(o=2.3,f=-4.3!) USER MOD Single : A 1 LEU N :NH3+ -114:sc= -0.0323 (180deg=-1.31) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 91:sc= 1.17 USER MOD Single : A 10 HIS : no HD1:sc= -0.004 X(o=-0.004,f=0) USER MOD Single : A 15 HIS : no HE2:sc= 0.973 K(o=0.97,f=-3.9!) USER MOD Single : A 18 SER OG : rot -19:sc= 1.27 USER MOD Single : A 22 LYS NZ :NH3+ 173:sc= 0.915 (180deg=0.854) USER MOD Single : A 26 ASN : amide:sc= 1.11 K(o=1.1,f=-0.00025) USER MOD Single : A 28 ASN : amide:sc= 0.89 K(o=0.89,f=0) USER MOD Single : A 29 TYR OH : rot -146:sc= 1.24 USER MOD Single : A 33 GLN : amide:sc= 2.89 K(o=2.9,f=-7!) USER MOD Single : A 35 TYR OH : rot 31:sc= 1.24 USER MOD Single : A 37 SER OG : rot -29:sc= 1.92 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 ASN : amide:sc= 0.464 X(o=0.46,f=-0.007) USER MOD Single : A 54 THR OG1 : rot -78:sc= 1.9 USER MOD Single : A 56 SER OG : rot 66:sc= 1.14 USER MOD Single : A 59 HIS : no HD1:sc= -0.244 X(o=-0.24,f=-0.24) USER MOD Single : A 60 HIS : no HE2:sc= -2.11 K(o=-2.1,f=-4.5!) USER MOD Single : A 61 ASN : amide:sc= 0 X(o=0,f=-0.092) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 15.071 9.434 1.535 1.00 0.00 N ATOM 2 CA LEU A 1 13.878 8.685 1.160 1.00 0.00 C ATOM 3 C LEU A 1 12.792 8.837 2.237 1.00 0.00 C ATOM 4 O LEU A 1 13.097 9.087 3.404 1.00 0.00 O ATOM 5 CB LEU A 1 14.246 7.197 0.973 1.00 0.00 C ATOM 6 CG LEU A 1 14.737 6.822 -0.437 1.00 0.00 C ATOM 7 CD1 LEU A 1 16.046 7.507 -0.840 1.00 0.00 C ATOM 8 CD2 LEU A 1 14.957 5.306 -0.506 1.00 0.00 C ATOM 0 H1 LEU A 1 15.215 10.216 0.864 1.00 0.00 H new ATOM 0 H2 LEU A 1 14.953 9.818 2.494 1.00 0.00 H new ATOM 0 H3 LEU A 1 15.898 8.803 1.514 1.00 0.00 H new ATOM 0 HA LEU A 1 13.486 9.078 0.222 1.00 0.00 H new ATOM 0 HB2 LEU A 1 15.022 6.937 1.693 1.00 0.00 H new ATOM 0 HB3 LEU A 1 13.373 6.589 1.211 1.00 0.00 H new ATOM 0 HG LEU A 1 13.965 7.160 -1.128 1.00 0.00 H new ATOM 0 HD11 LEU A 1 16.327 7.193 -1.845 1.00 0.00 H new ATOM 0 HD12 LEU A 1 15.911 8.588 -0.822 1.00 0.00 H new ATOM 0 HD13 LEU A 1 16.833 7.228 -0.140 1.00 0.00 H new ATOM 0 HD21 LEU A 1 15.305 5.034 -1.502 1.00 0.00 H new ATOM 0 HD22 LEU A 1 15.704 5.013 0.232 1.00 0.00 H new ATOM 0 HD23 LEU A 1 14.019 4.792 -0.296 1.00 0.00 H new ATOM 20 N THR A 2 11.527 8.631 1.859 1.00 0.00 N ATOM 21 CA THR A 2 10.398 8.571 2.792 1.00 0.00 C ATOM 22 C THR A 2 10.259 7.177 3.412 1.00 0.00 C ATOM 23 O THR A 2 10.804 6.203 2.893 1.00 0.00 O ATOM 24 CB THR A 2 9.068 8.908 2.096 1.00 0.00 C ATOM 25 OG1 THR A 2 8.744 7.886 1.175 1.00 0.00 O ATOM 26 CG2 THR A 2 9.084 10.276 1.410 1.00 0.00 C ATOM 0 H THR A 2 11.255 8.500 0.885 1.00 0.00 H new ATOM 0 HA THR A 2 10.608 9.308 3.567 1.00 0.00 H new ATOM 0 HB THR A 2 8.299 8.965 2.867 1.00 0.00 H new ATOM 0 HG1 THR A 2 7.921 8.123 0.699 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.119 10.457 0.937 1.00 0.00 H new ATOM 0 HG22 THR A 2 9.277 11.052 2.151 1.00 0.00 H new ATOM 0 HG23 THR A 2 9.868 10.294 0.653 1.00 0.00 H new ATOM 34 N LYS A 3 9.434 7.048 4.464 1.00 0.00 N ATOM 35 CA LYS A 3 9.059 5.749 5.041 1.00 0.00 C ATOM 36 C LYS A 3 8.509 4.783 3.981 1.00 0.00 C ATOM 37 O LYS A 3 8.867 3.608 3.985 1.00 0.00 O ATOM 38 CB LYS A 3 8.066 5.963 6.193 1.00 0.00 C ATOM 39 CG LYS A 3 7.883 4.690 7.032 1.00 0.00 C ATOM 40 CD LYS A 3 6.748 4.860 8.048 1.00 0.00 C ATOM 41 CE LYS A 3 6.520 3.548 8.798 1.00 0.00 C ATOM 42 NZ LYS A 3 5.398 3.666 9.746 1.00 0.00 N ATOM 0 H LYS A 3 9.008 7.844 4.938 1.00 0.00 H new ATOM 0 HA LYS A 3 9.957 5.277 5.439 1.00 0.00 H new ATOM 0 HB2 LYS A 3 8.420 6.772 6.832 1.00 0.00 H new ATOM 0 HB3 LYS A 3 7.102 6.274 5.789 1.00 0.00 H new ATOM 0 HG2 LYS A 3 7.666 3.846 6.377 1.00 0.00 H new ATOM 0 HG3 LYS A 3 8.811 4.458 7.554 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.995 5.654 8.753 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.833 5.161 7.537 1.00 0.00 H new ATOM 0 HE2 LYS A 3 6.315 2.749 8.085 1.00 0.00 H new ATOM 0 HE3 LYS A 3 7.427 3.271 9.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.265 2.761 10.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.606 4.413 10.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.529 3.907 9.228 1.00 0.00 H new ATOM 56 N CYS A 4 7.712 5.291 3.031 1.00 0.00 N ATOM 57 CA CYS A 4 7.241 4.528 1.878 1.00 0.00 C ATOM 58 C CYS A 4 8.419 4.018 1.042 1.00 0.00 C ATOM 59 O CYS A 4 8.589 2.810 0.891 1.00 0.00 O ATOM 60 CB CYS A 4 6.278 5.378 1.035 1.00 0.00 C ATOM 61 SG CYS A 4 5.378 4.416 -0.203 1.00 0.00 S ATOM 0 H CYS A 4 7.375 6.254 3.046 1.00 0.00 H new ATOM 0 HA CYS A 4 6.695 3.655 2.236 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.563 5.868 1.696 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.841 6.166 0.535 1.00 0.00 H new ATOM 66 N GLN A 5 9.252 4.927 0.528 1.00 0.00 N ATOM 67 CA GLN A 5 10.388 4.591 -0.334 1.00 0.00 C ATOM 68 C GLN A 5 11.398 3.661 0.358 1.00 0.00 C ATOM 69 O GLN A 5 11.934 2.757 -0.284 1.00 0.00 O ATOM 70 CB GLN A 5 11.069 5.891 -0.773 1.00 0.00 C ATOM 71 CG GLN A 5 10.205 6.742 -1.716 1.00 0.00 C ATOM 72 CD GLN A 5 10.821 8.121 -1.929 1.00 0.00 C ATOM 73 OE1 GLN A 5 11.245 8.786 -0.996 1.00 0.00 O ATOM 74 NE2 GLN A 5 10.889 8.607 -3.154 1.00 0.00 N ATOM 0 H GLN A 5 9.155 5.928 0.701 1.00 0.00 H new ATOM 0 HA GLN A 5 10.012 4.046 -1.200 1.00 0.00 H new ATOM 0 HB2 GLN A 5 11.317 6.479 0.111 1.00 0.00 H new ATOM 0 HB3 GLN A 5 12.009 5.651 -1.270 1.00 0.00 H new ATOM 0 HG2 GLN A 5 10.100 6.235 -2.675 1.00 0.00 H new ATOM 0 HG3 GLN A 5 9.203 6.848 -1.300 1.00 0.00 H new ATOM 0 HE21 GLN A 5 10.538 8.060 -3.940 1.00 0.00 H new ATOM 0 HE22 GLN A 5 11.293 9.530 -3.315 1.00 0.00 H new ATOM 83 N GLU A 6 11.631 3.846 1.661 1.00 0.00 N ATOM 84 CA GLU A 6 12.413 2.950 2.512 1.00 0.00 C ATOM 85 C GLU A 6 11.780 1.561 2.565 1.00 0.00 C ATOM 86 O GLU A 6 12.420 0.592 2.175 1.00 0.00 O ATOM 87 CB GLU A 6 12.516 3.528 3.928 1.00 0.00 C ATOM 88 CG GLU A 6 13.476 4.725 4.008 1.00 0.00 C ATOM 89 CD GLU A 6 13.478 5.356 5.401 1.00 0.00 C ATOM 90 OE1 GLU A 6 12.409 5.865 5.806 1.00 0.00 O ATOM 91 OE2 GLU A 6 14.548 5.315 6.046 1.00 0.00 O ATOM 0 H GLU A 6 11.267 4.653 2.168 1.00 0.00 H new ATOM 0 HA GLU A 6 13.412 2.859 2.086 1.00 0.00 H new ATOM 0 HB2 GLU A 6 11.526 3.838 4.263 1.00 0.00 H new ATOM 0 HB3 GLU A 6 12.855 2.749 4.611 1.00 0.00 H new ATOM 0 HG2 GLU A 6 14.485 4.400 3.754 1.00 0.00 H new ATOM 0 HG3 GLU A 6 13.187 5.473 3.270 1.00 0.00 H new ATOM 98 N GLU A 7 10.523 1.449 3.010 1.00 0.00 N ATOM 99 CA GLU A 7 9.828 0.159 3.104 1.00 0.00 C ATOM 100 C GLU A 7 9.779 -0.569 1.757 1.00 0.00 C ATOM 101 O GLU A 7 10.007 -1.772 1.719 1.00 0.00 O ATOM 102 CB GLU A 7 8.409 0.350 3.651 1.00 0.00 C ATOM 103 CG GLU A 7 8.394 0.607 5.166 1.00 0.00 C ATOM 104 CD GLU A 7 6.987 0.858 5.720 1.00 0.00 C ATOM 105 OE1 GLU A 7 6.094 1.273 4.940 1.00 0.00 O ATOM 106 OE2 GLU A 7 6.817 0.649 6.940 1.00 0.00 O ATOM 0 H GLU A 7 9.961 2.245 3.313 1.00 0.00 H new ATOM 0 HA GLU A 7 10.398 -0.463 3.794 1.00 0.00 H new ATOM 0 HB2 GLU A 7 7.935 1.187 3.139 1.00 0.00 H new ATOM 0 HB3 GLU A 7 7.815 -0.537 3.430 1.00 0.00 H new ATOM 0 HG2 GLU A 7 8.832 -0.250 5.678 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.024 1.468 5.389 1.00 0.00 H new ATOM 113 N VAL A 8 9.531 0.150 0.658 1.00 0.00 N ATOM 114 CA VAL A 8 9.500 -0.402 -0.705 1.00 0.00 C ATOM 115 C VAL A 8 10.893 -0.811 -1.201 1.00 0.00 C ATOM 116 O VAL A 8 11.022 -1.743 -1.996 1.00 0.00 O ATOM 117 CB VAL A 8 8.842 0.614 -1.657 1.00 0.00 C ATOM 118 CG1 VAL A 8 8.844 0.202 -3.134 1.00 0.00 C ATOM 119 CG2 VAL A 8 7.363 0.771 -1.279 1.00 0.00 C ATOM 0 H VAL A 8 9.342 1.152 0.689 1.00 0.00 H new ATOM 0 HA VAL A 8 8.904 -1.315 -0.687 1.00 0.00 H new ATOM 0 HB VAL A 8 9.432 1.524 -1.548 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.361 0.977 -3.729 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.871 0.072 -3.474 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.301 -0.736 -3.251 1.00 0.00 H new ATOM 0 HG21 VAL A 8 6.890 1.489 -1.949 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.861 -0.192 -1.367 1.00 0.00 H new ATOM 0 HG23 VAL A 8 7.286 1.128 -0.252 1.00 0.00 H new ATOM 129 N SER A 9 11.942 -0.138 -0.722 1.00 0.00 N ATOM 130 CA SER A 9 13.338 -0.544 -0.933 1.00 0.00 C ATOM 131 C SER A 9 13.716 -1.782 -0.105 1.00 0.00 C ATOM 132 O SER A 9 14.409 -2.663 -0.606 1.00 0.00 O ATOM 133 CB SER A 9 14.305 0.599 -0.593 1.00 0.00 C ATOM 134 OG SER A 9 14.005 1.762 -1.338 1.00 0.00 O ATOM 0 H SER A 9 11.847 0.714 -0.170 1.00 0.00 H new ATOM 0 HA SER A 9 13.425 -0.796 -1.990 1.00 0.00 H new ATOM 0 HB2 SER A 9 14.248 0.822 0.472 1.00 0.00 H new ATOM 0 HB3 SER A 9 15.329 0.286 -0.799 1.00 0.00 H new ATOM 0 HG SER A 9 13.377 2.321 -0.834 1.00 0.00 H new ATOM 140 N HIS A 10 13.298 -1.842 1.167 1.00 0.00 N ATOM 141 CA HIS A 10 13.650 -2.905 2.115 1.00 0.00 C ATOM 142 C HIS A 10 12.834 -4.191 1.915 1.00 0.00 C ATOM 143 O HIS A 10 13.378 -5.283 2.065 1.00 0.00 O ATOM 144 CB HIS A 10 13.480 -2.385 3.551 1.00 0.00 C ATOM 145 CG HIS A 10 14.307 -1.163 3.880 1.00 0.00 C ATOM 146 ND1 HIS A 10 15.530 -0.822 3.342 1.00 0.00 N ATOM 147 CD2 HIS A 10 13.948 -0.166 4.746 1.00 0.00 C ATOM 148 CE1 HIS A 10 15.889 0.362 3.872 1.00 0.00 C ATOM 149 NE2 HIS A 10 14.957 0.799 4.733 1.00 0.00 N ATOM 0 H HIS A 10 12.689 -1.132 1.575 1.00 0.00 H new ATOM 0 HA HIS A 10 14.690 -3.171 1.928 1.00 0.00 H new ATOM 0 HB2 HIS A 10 12.428 -2.151 3.717 1.00 0.00 H new ATOM 0 HB3 HIS A 10 13.742 -3.183 4.246 1.00 0.00 H new ATOM 0 HD2 HIS A 10 13.044 -0.132 5.335 1.00 0.00 H new ATOM 0 HE1 HIS A 10 16.802 0.888 3.637 1.00 0.00 H new ATOM 0 HE2 HIS A 10 14.981 1.665 5.271 1.00 0.00 H new ATOM 157 N ILE A 11 11.545 -4.074 1.576 1.00 0.00 N ATOM 158 CA ILE A 11 10.667 -5.171 1.160 1.00 0.00 C ATOM 159 C ILE A 11 10.778 -5.267 -0.370 1.00 0.00 C ATOM 160 O ILE A 11 10.222 -4.406 -1.053 1.00 0.00 O ATOM 161 CB ILE A 11 9.201 -4.921 1.603 1.00 0.00 C ATOM 162 CG1 ILE A 11 9.088 -4.717 3.134 1.00 0.00 C ATOM 163 CG2 ILE A 11 8.312 -6.100 1.153 1.00 0.00 C ATOM 164 CD1 ILE A 11 7.732 -4.155 3.578 1.00 0.00 C ATOM 0 H ILE A 11 11.066 -3.174 1.585 1.00 0.00 H new ATOM 0 HA ILE A 11 10.969 -6.107 1.631 1.00 0.00 H new ATOM 0 HB ILE A 11 8.858 -4.003 1.126 1.00 0.00 H new ATOM 0 HG12 ILE A 11 9.258 -5.671 3.633 1.00 0.00 H new ATOM 0 HG13 ILE A 11 9.878 -4.041 3.462 1.00 0.00 H new ATOM 0 HG21 ILE A 11 7.284 -5.920 1.466 1.00 0.00 H new ATOM 0 HG22 ILE A 11 8.350 -6.191 0.067 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.674 -7.022 1.607 1.00 0.00 H new ATOM 0 HD11 ILE A 11 7.724 -4.038 4.662 1.00 0.00 H new ATOM 0 HD12 ILE A 11 7.568 -3.186 3.107 1.00 0.00 H new ATOM 0 HD13 ILE A 11 6.939 -4.841 3.281 1.00 0.00 H new ATOM 176 N PRO A 12 11.496 -6.254 -0.940 1.00 0.00 N ATOM 177 CA PRO A 12 11.630 -6.382 -2.391 1.00 0.00 C ATOM 178 C PRO A 12 10.314 -6.842 -3.034 1.00 0.00 C ATOM 179 O PRO A 12 9.412 -7.327 -2.353 1.00 0.00 O ATOM 180 CB PRO A 12 12.744 -7.417 -2.584 1.00 0.00 C ATOM 181 CG PRO A 12 12.570 -8.334 -1.374 1.00 0.00 C ATOM 182 CD PRO A 12 12.170 -7.356 -0.270 1.00 0.00 C ATOM 0 HA PRO A 12 11.868 -5.432 -2.870 1.00 0.00 H new ATOM 0 HB2 PRO A 12 12.633 -7.960 -3.522 1.00 0.00 H new ATOM 0 HB3 PRO A 12 13.730 -6.952 -2.600 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.803 -9.089 -1.544 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.491 -8.865 -1.132 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.512 -7.834 0.456 1.00 0.00 H new ATOM 0 HD3 PRO A 12 13.045 -7.005 0.277 1.00 0.00 H new ATOM 190 N ALA A 13 10.236 -6.783 -4.369 1.00 0.00 N ATOM 191 CA ALA A 13 9.075 -7.251 -5.135 1.00 0.00 C ATOM 192 C ALA A 13 8.709 -8.724 -4.855 1.00 0.00 C ATOM 193 O ALA A 13 7.549 -9.111 -4.986 1.00 0.00 O ATOM 194 CB ALA A 13 9.345 -7.017 -6.624 1.00 0.00 C ATOM 0 H ALA A 13 10.983 -6.406 -4.952 1.00 0.00 H new ATOM 0 HA ALA A 13 8.206 -6.677 -4.815 1.00 0.00 H new ATOM 0 HB1 ALA A 13 8.490 -7.360 -7.207 1.00 0.00 H new ATOM 0 HB2 ALA A 13 9.503 -5.953 -6.802 1.00 0.00 H new ATOM 0 HB3 ALA A 13 10.235 -7.571 -6.924 1.00 0.00 H new ATOM 200 N VAL A 14 9.675 -9.539 -4.408 1.00 0.00 N ATOM 201 CA VAL A 14 9.452 -10.892 -3.884 1.00 0.00 C ATOM 202 C VAL A 14 8.885 -10.786 -2.456 1.00 0.00 C ATOM 203 O VAL A 14 9.539 -11.141 -1.477 1.00 0.00 O ATOM 204 CB VAL A 14 10.736 -11.754 -3.965 1.00 0.00 C ATOM 205 CG1 VAL A 14 10.431 -13.230 -3.664 1.00 0.00 C ATOM 206 CG2 VAL A 14 11.371 -11.705 -5.365 1.00 0.00 C ATOM 0 H VAL A 14 10.658 -9.267 -4.401 1.00 0.00 H new ATOM 0 HA VAL A 14 8.720 -11.410 -4.503 1.00 0.00 H new ATOM 0 HB VAL A 14 11.422 -11.339 -3.226 1.00 0.00 H new ATOM 0 HG11 VAL A 14 11.350 -13.812 -3.728 1.00 0.00 H new ATOM 0 HG12 VAL A 14 10.015 -13.318 -2.660 1.00 0.00 H new ATOM 0 HG13 VAL A 14 9.711 -13.608 -4.390 1.00 0.00 H new ATOM 0 HG21 VAL A 14 12.269 -12.323 -5.379 1.00 0.00 H new ATOM 0 HG22 VAL A 14 10.660 -12.082 -6.100 1.00 0.00 H new ATOM 0 HG23 VAL A 14 11.635 -10.676 -5.609 1.00 0.00 H new ATOM 216 N HIS A 15 7.646 -10.295 -2.351 1.00 0.00 N ATOM 217 CA HIS A 15 6.894 -10.138 -1.104 1.00 0.00 C ATOM 218 C HIS A 15 5.757 -11.160 -0.804 1.00 0.00 C ATOM 219 O HIS A 15 5.043 -10.907 0.176 1.00 0.00 O ATOM 220 CB HIS A 15 6.409 -8.680 -1.007 1.00 0.00 C ATOM 221 CG HIS A 15 5.197 -8.338 -1.835 1.00 0.00 C ATOM 222 ND1 HIS A 15 3.891 -8.369 -1.396 1.00 0.00 N ATOM 223 CD2 HIS A 15 5.198 -7.792 -3.091 1.00 0.00 C ATOM 224 CE1 HIS A 15 3.128 -7.842 -2.367 1.00 0.00 C ATOM 225 NE2 HIS A 15 3.874 -7.488 -3.422 1.00 0.00 N ATOM 0 H HIS A 15 7.119 -9.984 -3.167 1.00 0.00 H new ATOM 0 HA HIS A 15 7.601 -10.383 -0.311 1.00 0.00 H new ATOM 0 HB2 HIS A 15 6.187 -8.459 0.037 1.00 0.00 H new ATOM 0 HB3 HIS A 15 7.227 -8.024 -1.305 1.00 0.00 H new ATOM 0 HD1 HIS A 15 3.564 -8.727 -0.498 1.00 0.00 H new ATOM 0 HD2 HIS A 15 6.065 -7.626 -3.713 1.00 0.00 H new ATOM 0 HE1 HIS A 15 2.057 -7.720 -2.306 1.00 0.00 H new ATOM 233 N PRO A 16 5.534 -12.286 -1.541 1.00 0.00 N ATOM 234 CA PRO A 16 4.519 -13.293 -1.196 1.00 0.00 C ATOM 235 C PRO A 16 4.426 -13.644 0.295 1.00 0.00 C ATOM 236 O PRO A 16 5.431 -13.790 0.988 1.00 0.00 O ATOM 237 CB PRO A 16 4.845 -14.533 -2.030 1.00 0.00 C ATOM 238 CG PRO A 16 5.416 -13.922 -3.300 1.00 0.00 C ATOM 239 CD PRO A 16 6.195 -12.721 -2.770 1.00 0.00 C ATOM 0 HA PRO A 16 3.536 -12.879 -1.420 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.564 -15.182 -1.531 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.958 -15.134 -2.230 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.061 -14.621 -3.832 1.00 0.00 H new ATOM 0 HG3 PRO A 16 4.631 -13.622 -3.994 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.233 -12.991 -2.574 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.209 -11.916 -3.505 1.00 0.00 H new ATOM 247 N GLY A 17 3.189 -13.744 0.784 1.00 0.00 N ATOM 248 CA GLY A 17 2.833 -13.855 2.196 1.00 0.00 C ATOM 249 C GLY A 17 2.676 -12.498 2.896 1.00 0.00 C ATOM 250 O GLY A 17 2.013 -12.432 3.930 1.00 0.00 O ATOM 0 H GLY A 17 2.370 -13.750 0.176 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.900 -14.411 2.285 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.599 -14.434 2.711 1.00 0.00 H new ATOM 254 N SER A 18 3.216 -11.407 2.335 1.00 0.00 N ATOM 255 CA SER A 18 3.323 -10.098 2.996 1.00 0.00 C ATOM 256 C SER A 18 2.811 -8.919 2.154 1.00 0.00 C ATOM 257 O SER A 18 2.581 -9.033 0.946 1.00 0.00 O ATOM 258 CB SER A 18 4.781 -9.880 3.422 1.00 0.00 C ATOM 259 OG SER A 18 5.612 -9.600 2.314 1.00 0.00 O ATOM 0 H SER A 18 3.599 -11.410 1.389 1.00 0.00 H new ATOM 0 HA SER A 18 2.666 -10.121 3.865 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.833 -9.056 4.134 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.147 -10.769 3.936 1.00 0.00 H new ATOM 0 HG SER A 18 5.173 -9.901 1.491 1.00 0.00 H new ATOM 265 N PHE A 19 2.635 -7.769 2.814 1.00 0.00 N ATOM 266 CA PHE A 19 2.347 -6.472 2.203 1.00 0.00 C ATOM 267 C PHE A 19 3.643 -5.798 1.719 1.00 0.00 C ATOM 268 O PHE A 19 4.675 -5.879 2.382 1.00 0.00 O ATOM 269 CB PHE A 19 1.634 -5.598 3.255 1.00 0.00 C ATOM 270 CG PHE A 19 1.522 -4.113 2.934 1.00 0.00 C ATOM 271 CD1 PHE A 19 0.915 -3.682 1.741 1.00 0.00 C ATOM 272 CD2 PHE A 19 2.037 -3.153 3.828 1.00 0.00 C ATOM 273 CE1 PHE A 19 0.838 -2.314 1.430 1.00 0.00 C ATOM 274 CE2 PHE A 19 1.945 -1.781 3.528 1.00 0.00 C ATOM 275 CZ PHE A 19 1.349 -1.360 2.327 1.00 0.00 C ATOM 0 H PHE A 19 2.692 -7.717 3.831 1.00 0.00 H new ATOM 0 HA PHE A 19 1.706 -6.603 1.331 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.629 -5.993 3.404 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.162 -5.704 4.203 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.504 -4.410 1.057 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.505 -3.472 4.748 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.386 -1.996 0.502 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.333 -1.050 4.222 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.284 -0.307 2.094 1.00 0.00 H new ATOM 285 N ARG A 20 3.552 -5.072 0.597 1.00 0.00 N ATOM 286 CA ARG A 20 4.583 -4.180 0.065 1.00 0.00 C ATOM 287 C ARG A 20 3.906 -2.857 -0.334 1.00 0.00 C ATOM 288 O ARG A 20 2.928 -2.916 -1.084 1.00 0.00 O ATOM 289 CB ARG A 20 5.274 -4.853 -1.128 1.00 0.00 C ATOM 290 CG ARG A 20 6.451 -4.014 -1.637 1.00 0.00 C ATOM 291 CD ARG A 20 7.148 -4.699 -2.812 1.00 0.00 C ATOM 292 NE ARG A 20 8.427 -4.033 -3.098 1.00 0.00 N ATOM 293 CZ ARG A 20 8.879 -3.551 -4.243 1.00 0.00 C ATOM 294 NH1 ARG A 20 8.194 -3.652 -5.358 1.00 0.00 N ATOM 295 NH2 ARG A 20 10.040 -2.942 -4.266 1.00 0.00 N ATOM 0 H ARG A 20 2.718 -5.094 0.011 1.00 0.00 H new ATOM 0 HA ARG A 20 5.351 -3.972 0.810 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.629 -5.841 -0.835 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.554 -4.999 -1.933 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.095 -3.031 -1.945 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.165 -3.856 -0.829 1.00 0.00 H new ATOM 0 HD2 ARG A 20 7.320 -5.750 -2.580 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.508 -4.668 -3.693 1.00 0.00 H new ATOM 0 HE ARG A 20 9.054 -3.928 -2.300 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.284 -4.113 -5.358 1.00 0.00 H new ATOM 0 HH12 ARG A 20 8.571 -3.269 -6.225 1.00 0.00 H new ATOM 0 HH21 ARG A 20 10.582 -2.845 -3.407 1.00 0.00 H new ATOM 0 HH22 ARG A 20 10.401 -2.565 -5.142 1.00 0.00 H new ATOM 309 N PRO A 21 4.338 -1.689 0.183 1.00 0.00 N ATOM 310 CA PRO A 21 3.721 -0.413 -0.173 1.00 0.00 C ATOM 311 C PRO A 21 3.908 0.000 -1.644 1.00 0.00 C ATOM 312 O PRO A 21 4.633 -0.631 -2.411 1.00 0.00 O ATOM 313 CB PRO A 21 4.322 0.639 0.770 1.00 0.00 C ATOM 314 CG PRO A 21 5.009 -0.161 1.871 1.00 0.00 C ATOM 315 CD PRO A 21 5.346 -1.497 1.214 1.00 0.00 C ATOM 0 HA PRO A 21 2.641 -0.506 -0.060 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.032 1.279 0.246 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.549 1.289 1.179 1.00 0.00 H new ATOM 0 HG2 PRO A 21 5.906 0.344 2.228 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.355 -0.295 2.732 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.348 -1.482 0.785 1.00 0.00 H new ATOM 0 HD3 PRO A 21 5.323 -2.309 1.941 1.00 0.00 H new ATOM 323 N LYS A 22 3.272 1.119 -2.007 1.00 0.00 N ATOM 324 CA LYS A 22 3.416 1.841 -3.279 1.00 0.00 C ATOM 325 C LYS A 22 3.492 3.350 -2.998 1.00 0.00 C ATOM 326 O LYS A 22 2.816 3.825 -2.084 1.00 0.00 O ATOM 327 CB LYS A 22 2.233 1.527 -4.219 1.00 0.00 C ATOM 328 CG LYS A 22 1.890 0.043 -4.440 1.00 0.00 C ATOM 329 CD LYS A 22 0.848 -0.503 -3.444 1.00 0.00 C ATOM 330 CE LYS A 22 0.434 -1.933 -3.800 1.00 0.00 C ATOM 331 NZ LYS A 22 1.547 -2.886 -3.623 1.00 0.00 N ATOM 0 H LYS A 22 2.603 1.573 -1.385 1.00 0.00 H new ATOM 0 HA LYS A 22 4.332 1.518 -3.773 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.347 2.024 -3.825 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.444 1.974 -5.190 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.514 -0.087 -5.455 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.802 -0.548 -4.360 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.260 -0.482 -2.435 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.030 0.143 -3.443 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.406 -2.235 -3.174 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.089 -1.965 -4.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.198 -3.856 -3.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.291 -2.685 -4.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.937 -2.789 -2.664 1.00 0.00 H new ATOM 345 N CYS A 23 4.253 4.121 -3.784 1.00 0.00 N ATOM 346 CA CYS A 23 4.520 5.544 -3.515 1.00 0.00 C ATOM 347 C CYS A 23 4.384 6.408 -4.771 1.00 0.00 C ATOM 348 O CYS A 23 4.544 5.926 -5.892 1.00 0.00 O ATOM 349 CB CYS A 23 5.940 5.708 -2.929 1.00 0.00 C ATOM 350 SG CYS A 23 6.579 4.396 -1.843 1.00 0.00 S ATOM 0 H CYS A 23 4.705 3.775 -4.631 1.00 0.00 H new ATOM 0 HA CYS A 23 3.773 5.884 -2.797 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.634 5.817 -3.763 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.963 6.644 -2.370 1.00 0.00 H new ATOM 355 N ASP A 24 4.061 7.690 -4.574 1.00 0.00 N ATOM 356 CA ASP A 24 3.748 8.637 -5.639 1.00 0.00 C ATOM 357 C ASP A 24 4.945 9.493 -6.088 1.00 0.00 C ATOM 358 O ASP A 24 6.059 9.367 -5.585 1.00 0.00 O ATOM 359 CB ASP A 24 2.551 9.512 -5.229 1.00 0.00 C ATOM 360 CG ASP A 24 2.933 10.718 -4.370 1.00 0.00 C ATOM 361 OD1 ASP A 24 3.722 10.549 -3.418 1.00 0.00 O ATOM 362 OD2 ASP A 24 2.509 11.834 -4.741 1.00 0.00 O ATOM 0 H ASP A 24 4.010 8.105 -3.644 1.00 0.00 H new ATOM 0 HA ASP A 24 3.482 8.045 -6.515 1.00 0.00 H new ATOM 0 HB2 ASP A 24 2.045 9.864 -6.128 1.00 0.00 H new ATOM 0 HB3 ASP A 24 1.836 8.899 -4.680 1.00 0.00 H new ATOM 367 N GLU A 25 4.690 10.428 -7.010 1.00 0.00 N ATOM 368 CA GLU A 25 5.692 11.369 -7.523 1.00 0.00 C ATOM 369 C GLU A 25 6.299 12.294 -6.450 1.00 0.00 C ATOM 370 O GLU A 25 7.429 12.744 -6.603 1.00 0.00 O ATOM 371 CB GLU A 25 5.145 12.168 -8.724 1.00 0.00 C ATOM 372 CG GLU A 25 4.099 13.268 -8.431 1.00 0.00 C ATOM 373 CD GLU A 25 2.696 12.783 -8.038 1.00 0.00 C ATOM 374 OE1 GLU A 25 2.423 11.568 -8.170 1.00 0.00 O ATOM 375 OE2 GLU A 25 1.908 13.650 -7.602 1.00 0.00 O ATOM 0 H GLU A 25 3.768 10.554 -7.427 1.00 0.00 H new ATOM 0 HA GLU A 25 6.523 10.754 -7.868 1.00 0.00 H new ATOM 0 HB2 GLU A 25 5.990 12.634 -9.231 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.702 11.461 -9.425 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.481 13.898 -7.628 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.008 13.899 -9.315 1.00 0.00 H new ATOM 382 N ASN A 26 5.580 12.531 -5.346 1.00 0.00 N ATOM 383 CA ASN A 26 6.065 13.237 -4.156 1.00 0.00 C ATOM 384 C ASN A 26 6.780 12.299 -3.157 1.00 0.00 C ATOM 385 O ASN A 26 7.031 12.694 -2.018 1.00 0.00 O ATOM 386 CB ASN A 26 4.882 13.966 -3.488 1.00 0.00 C ATOM 387 CG ASN A 26 4.186 14.937 -4.430 1.00 0.00 C ATOM 388 OD1 ASN A 26 4.660 16.031 -4.687 1.00 0.00 O ATOM 389 ND2 ASN A 26 3.048 14.561 -4.976 1.00 0.00 N ATOM 0 H ASN A 26 4.611 12.225 -5.255 1.00 0.00 H new ATOM 0 HA ASN A 26 6.814 13.963 -4.472 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.161 13.230 -3.133 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.241 14.508 -2.613 1.00 0.00 H new ATOM 0 HD21 ASN A 26 2.559 15.186 -5.617 1.00 0.00 H new ATOM 0 HD22 ASN A 26 2.656 13.645 -4.758 1.00 0.00 H new ATOM 396 N GLY A 27 7.042 11.036 -3.529 1.00 0.00 N ATOM 397 CA GLY A 27 7.679 10.017 -2.690 1.00 0.00 C ATOM 398 C GLY A 27 6.856 9.578 -1.474 1.00 0.00 C ATOM 399 O GLY A 27 7.328 8.762 -0.685 1.00 0.00 O ATOM 0 H GLY A 27 6.806 10.687 -4.458 1.00 0.00 H new ATOM 0 HA2 GLY A 27 7.890 9.141 -3.304 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.638 10.401 -2.342 1.00 0.00 H new ATOM 403 N ASN A 28 5.644 10.107 -1.301 1.00 0.00 N ATOM 404 CA ASN A 28 4.723 9.778 -0.221 1.00 0.00 C ATOM 405 C ASN A 28 3.961 8.501 -0.601 1.00 0.00 C ATOM 406 O ASN A 28 4.039 8.049 -1.747 1.00 0.00 O ATOM 407 CB ASN A 28 3.788 10.982 0.005 1.00 0.00 C ATOM 408 CG ASN A 28 4.432 12.100 0.817 1.00 0.00 C ATOM 409 OD1 ASN A 28 3.994 12.414 1.913 1.00 0.00 O ATOM 410 ND2 ASN A 28 5.477 12.748 0.338 1.00 0.00 N ATOM 0 H ASN A 28 5.264 10.806 -1.939 1.00 0.00 H new ATOM 0 HA ASN A 28 5.247 9.583 0.715 1.00 0.00 H new ATOM 0 HB2 ASN A 28 3.476 11.378 -0.962 1.00 0.00 H new ATOM 0 HB3 ASN A 28 2.887 10.643 0.517 1.00 0.00 H new ATOM 0 HD21 ASN A 28 5.905 13.497 0.881 1.00 0.00 H new ATOM 0 HD22 ASN A 28 5.856 12.499 -0.576 1.00 0.00 H new ATOM 417 N TYR A 29 3.219 7.906 0.339 1.00 0.00 N ATOM 418 CA TYR A 29 2.431 6.714 0.021 1.00 0.00 C ATOM 419 C TYR A 29 1.397 7.054 -1.058 1.00 0.00 C ATOM 420 O TYR A 29 0.715 8.076 -0.972 1.00 0.00 O ATOM 421 CB TYR A 29 1.770 6.143 1.279 1.00 0.00 C ATOM 422 CG TYR A 29 2.739 5.501 2.260 1.00 0.00 C ATOM 423 CD1 TYR A 29 3.475 6.305 3.150 1.00 0.00 C ATOM 424 CD2 TYR A 29 2.896 4.100 2.295 1.00 0.00 C ATOM 425 CE1 TYR A 29 4.347 5.722 4.082 1.00 0.00 C ATOM 426 CE2 TYR A 29 3.775 3.508 3.224 1.00 0.00 C ATOM 427 CZ TYR A 29 4.498 4.322 4.123 1.00 0.00 C ATOM 428 OH TYR A 29 5.358 3.782 5.024 1.00 0.00 O ATOM 0 H TYR A 29 3.148 8.223 1.306 1.00 0.00 H new ATOM 0 HA TYR A 29 3.093 5.941 -0.369 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.233 6.943 1.788 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.029 5.401 0.981 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.368 7.379 3.115 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.341 3.479 1.608 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.902 6.346 4.767 1.00 0.00 H new ATOM 0 HE2 TYR A 29 3.895 2.435 3.248 1.00 0.00 H new ATOM 0 HH TYR A 29 5.772 2.980 4.641 1.00 0.00 H new ATOM 438 N LEU A 30 1.280 6.200 -2.087 1.00 0.00 N ATOM 439 CA LEU A 30 0.186 6.317 -3.046 1.00 0.00 C ATOM 440 C LEU A 30 -1.145 6.215 -2.267 1.00 0.00 C ATOM 441 O LEU A 30 -1.211 5.449 -1.304 1.00 0.00 O ATOM 442 CB LEU A 30 0.284 5.247 -4.151 1.00 0.00 C ATOM 443 CG LEU A 30 0.956 5.756 -5.441 1.00 0.00 C ATOM 444 CD1 LEU A 30 1.358 4.582 -6.332 1.00 0.00 C ATOM 445 CD2 LEU A 30 0.070 6.695 -6.263 1.00 0.00 C ATOM 0 H LEU A 30 1.925 5.431 -2.270 1.00 0.00 H new ATOM 0 HA LEU A 30 0.241 7.279 -3.555 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.845 4.394 -3.771 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.718 4.889 -4.389 1.00 0.00 H new ATOM 0 HG LEU A 30 1.829 6.320 -5.112 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.831 4.959 -7.239 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.059 3.942 -5.796 1.00 0.00 H new ATOM 0 HD13 LEU A 30 0.471 4.007 -6.598 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.608 7.014 -7.156 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.841 6.173 -6.555 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.188 7.568 -5.664 1.00 0.00 H new ATOM 457 N PRO A 31 -2.222 6.921 -2.658 1.00 0.00 N ATOM 458 CA PRO A 31 -3.420 7.029 -1.824 1.00 0.00 C ATOM 459 C PRO A 31 -4.206 5.719 -1.682 1.00 0.00 C ATOM 460 O PRO A 31 -5.038 5.622 -0.786 1.00 0.00 O ATOM 461 CB PRO A 31 -4.242 8.139 -2.471 1.00 0.00 C ATOM 462 CG PRO A 31 -3.861 8.063 -3.946 1.00 0.00 C ATOM 463 CD PRO A 31 -2.384 7.674 -3.890 1.00 0.00 C ATOM 0 HA PRO A 31 -3.154 7.258 -0.792 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -5.311 7.982 -2.326 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -4.002 9.114 -2.046 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -4.455 7.322 -4.480 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -4.010 9.017 -4.453 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -2.104 7.073 -4.756 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -1.746 8.558 -3.896 1.00 0.00 H new ATOM 471 N LEU A 32 -3.920 4.721 -2.528 1.00 0.00 N ATOM 472 CA LEU A 32 -4.374 3.336 -2.444 1.00 0.00 C ATOM 473 C LEU A 32 -3.160 2.459 -2.102 1.00 0.00 C ATOM 474 O LEU A 32 -2.104 2.603 -2.720 1.00 0.00 O ATOM 475 CB LEU A 32 -4.973 2.930 -3.807 1.00 0.00 C ATOM 476 CG LEU A 32 -5.532 1.492 -3.851 1.00 0.00 C ATOM 477 CD1 LEU A 32 -6.885 1.368 -3.162 1.00 0.00 C ATOM 478 CD2 LEU A 32 -5.712 1.040 -5.303 1.00 0.00 C ATOM 0 H LEU A 32 -3.325 4.875 -3.342 1.00 0.00 H new ATOM 0 HA LEU A 32 -5.137 3.213 -1.675 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.772 3.626 -4.061 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.205 3.033 -4.574 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.809 0.868 -3.326 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -7.231 0.336 -3.223 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.788 1.657 -2.116 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -7.605 2.022 -3.654 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.107 0.024 -5.322 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -6.408 1.709 -5.809 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.749 1.064 -5.814 1.00 0.00 H new ATOM 490 N GLN A 33 -3.325 1.523 -1.166 1.00 0.00 N ATOM 491 CA GLN A 33 -2.339 0.487 -0.847 1.00 0.00 C ATOM 492 C GLN A 33 -3.016 -0.886 -0.867 1.00 0.00 C ATOM 493 O GLN A 33 -4.203 -1.000 -0.556 1.00 0.00 O ATOM 494 CB GLN A 33 -1.731 0.744 0.539 1.00 0.00 C ATOM 495 CG GLN A 33 -0.993 2.079 0.689 1.00 0.00 C ATOM 496 CD GLN A 33 0.258 2.207 -0.167 1.00 0.00 C ATOM 497 OE1 GLN A 33 1.145 1.368 -0.148 1.00 0.00 O ATOM 498 NE2 GLN A 33 0.415 3.289 -0.893 1.00 0.00 N ATOM 0 H GLN A 33 -4.168 1.462 -0.595 1.00 0.00 H new ATOM 0 HA GLN A 33 -1.543 0.512 -1.591 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -2.528 0.702 1.281 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -1.037 -0.065 0.770 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.677 2.889 0.434 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -0.717 2.212 1.735 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -0.318 3.998 -0.918 1.00 0.00 H new ATOM 0 HE22 GLN A 33 1.270 3.421 -1.433 1.00 0.00 H new ATOM 507 N CYS A 34 -2.254 -1.930 -1.209 1.00 0.00 N ATOM 508 CA CYS A 34 -2.769 -3.291 -1.334 1.00 0.00 C ATOM 509 C CYS A 34 -1.789 -4.332 -0.792 1.00 0.00 C ATOM 510 O CYS A 34 -0.610 -4.340 -1.145 1.00 0.00 O ATOM 511 CB CYS A 34 -3.084 -3.599 -2.804 1.00 0.00 C ATOM 512 SG CYS A 34 -4.284 -2.521 -3.631 1.00 0.00 S ATOM 0 H CYS A 34 -1.257 -1.850 -1.407 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.679 -3.349 -0.736 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.151 -3.561 -3.366 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.451 -4.624 -2.865 1.00 0.00 H new ATOM 517 N TYR A 35 -2.308 -5.285 -0.015 1.00 0.00 N ATOM 518 CA TYR A 35 -1.598 -6.484 0.425 1.00 0.00 C ATOM 519 C TYR A 35 -1.704 -7.494 -0.725 1.00 0.00 C ATOM 520 O TYR A 35 -2.465 -8.461 -0.685 1.00 0.00 O ATOM 521 CB TYR A 35 -2.192 -6.937 1.771 1.00 0.00 C ATOM 522 CG TYR A 35 -1.553 -8.077 2.558 1.00 0.00 C ATOM 523 CD1 TYR A 35 -0.655 -9.009 1.991 1.00 0.00 C ATOM 524 CD2 TYR A 35 -1.911 -8.210 3.915 1.00 0.00 C ATOM 525 CE1 TYR A 35 -0.152 -10.071 2.767 1.00 0.00 C ATOM 526 CE2 TYR A 35 -1.390 -9.255 4.699 1.00 0.00 C ATOM 527 CZ TYR A 35 -0.506 -10.191 4.129 1.00 0.00 C ATOM 528 OH TYR A 35 -0.001 -11.191 4.904 1.00 0.00 O ATOM 0 H TYR A 35 -3.265 -5.240 0.336 1.00 0.00 H new ATOM 0 HA TYR A 35 -0.537 -6.335 0.624 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -2.208 -6.065 2.425 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -3.229 -7.216 1.587 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.353 -8.907 0.959 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -2.594 -7.500 4.358 1.00 0.00 H new ATOM 0 HE1 TYR A 35 0.508 -10.798 2.318 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -1.668 -9.340 5.739 1.00 0.00 H new ATOM 0 HH TYR A 35 0.897 -11.427 4.589 1.00 0.00 H new ATOM 538 N GLY A 36 -0.933 -7.216 -1.786 1.00 0.00 N ATOM 539 CA GLY A 36 -0.996 -7.886 -3.087 1.00 0.00 C ATOM 540 C GLY A 36 -1.017 -9.414 -3.016 1.00 0.00 C ATOM 541 O GLY A 36 -1.764 -10.039 -3.761 1.00 0.00 O ATOM 0 H GLY A 36 -0.220 -6.487 -1.757 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -1.889 -7.547 -3.612 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -0.138 -7.575 -3.683 1.00 0.00 H new ATOM 545 N SER A 37 -0.269 -10.013 -2.077 1.00 0.00 N ATOM 546 CA SER A 37 -0.240 -11.465 -1.875 1.00 0.00 C ATOM 547 C SER A 37 -1.574 -12.096 -1.434 1.00 0.00 C ATOM 548 O SER A 37 -1.656 -13.325 -1.452 1.00 0.00 O ATOM 549 CB SER A 37 0.847 -11.844 -0.870 1.00 0.00 C ATOM 550 OG SER A 37 0.944 -13.254 -0.840 1.00 0.00 O ATOM 0 H SER A 37 0.335 -9.499 -1.435 1.00 0.00 H new ATOM 0 HA SER A 37 -0.026 -11.873 -2.863 1.00 0.00 H new ATOM 0 HB2 SER A 37 1.801 -11.403 -1.157 1.00 0.00 H new ATOM 0 HB3 SER A 37 0.602 -11.458 0.120 1.00 0.00 H new ATOM 0 HG SER A 37 0.073 -13.647 -1.058 1.00 0.00 H new ATOM 556 N ILE A 38 -2.584 -11.309 -1.037 1.00 0.00 N ATOM 557 CA ILE A 38 -3.958 -11.748 -0.796 1.00 0.00 C ATOM 558 C ILE A 38 -4.986 -10.941 -1.616 1.00 0.00 C ATOM 559 O ILE A 38 -6.174 -11.261 -1.594 1.00 0.00 O ATOM 560 CB ILE A 38 -4.275 -11.706 0.714 1.00 0.00 C ATOM 561 CG1 ILE A 38 -4.128 -10.297 1.326 1.00 0.00 C ATOM 562 CG2 ILE A 38 -3.429 -12.745 1.474 1.00 0.00 C ATOM 563 CD1 ILE A 38 -4.709 -10.164 2.738 1.00 0.00 C ATOM 0 H ILE A 38 -2.457 -10.311 -0.870 1.00 0.00 H new ATOM 0 HA ILE A 38 -4.040 -12.780 -1.138 1.00 0.00 H new ATOM 0 HB ILE A 38 -5.327 -11.968 0.823 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -3.071 -10.033 1.353 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -4.620 -9.576 0.673 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -3.666 -12.700 2.537 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -3.650 -13.742 1.094 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -2.371 -12.528 1.329 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -4.565 -9.145 3.096 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -5.774 -10.394 2.716 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -4.201 -10.858 3.407 1.00 0.00 H new ATOM 575 N GLY A 39 -4.550 -9.901 -2.341 1.00 0.00 N ATOM 576 CA GLY A 39 -5.369 -9.066 -3.224 1.00 0.00 C ATOM 577 C GLY A 39 -6.284 -8.053 -2.520 1.00 0.00 C ATOM 578 O GLY A 39 -7.126 -7.456 -3.184 1.00 0.00 O ATOM 0 H GLY A 39 -3.573 -9.608 -2.325 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.707 -8.523 -3.898 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.987 -9.718 -3.841 1.00 0.00 H new ATOM 582 N TYR A 40 -6.162 -7.874 -1.200 1.00 0.00 N ATOM 583 CA TYR A 40 -6.944 -6.887 -0.444 1.00 0.00 C ATOM 584 C TYR A 40 -6.289 -5.503 -0.519 1.00 0.00 C ATOM 585 O TYR A 40 -5.060 -5.400 -0.531 1.00 0.00 O ATOM 586 CB TYR A 40 -7.053 -7.308 1.031 1.00 0.00 C ATOM 587 CG TYR A 40 -8.173 -8.285 1.336 1.00 0.00 C ATOM 588 CD1 TYR A 40 -8.043 -9.650 1.016 1.00 0.00 C ATOM 589 CD2 TYR A 40 -9.346 -7.824 1.964 1.00 0.00 C ATOM 590 CE1 TYR A 40 -9.073 -10.554 1.339 1.00 0.00 C ATOM 591 CE2 TYR A 40 -10.385 -8.719 2.276 1.00 0.00 C ATOM 592 CZ TYR A 40 -10.248 -10.087 1.969 1.00 0.00 C ATOM 593 OH TYR A 40 -11.249 -10.952 2.287 1.00 0.00 O ATOM 0 H TYR A 40 -5.515 -8.412 -0.623 1.00 0.00 H new ATOM 0 HA TYR A 40 -7.939 -6.839 -0.887 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -6.107 -7.755 1.337 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -7.194 -6.415 1.639 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -7.151 -10.005 0.521 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -9.448 -6.777 2.208 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -8.965 -11.603 1.105 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -11.286 -8.358 2.750 1.00 0.00 H new ATOM 0 HH TYR A 40 -11.981 -10.462 2.716 1.00 0.00 H new ATOM 603 N CYS A 41 -7.106 -4.443 -0.490 1.00 0.00 N ATOM 604 CA CYS A 41 -6.651 -3.051 -0.522 1.00 0.00 C ATOM 605 C CYS A 41 -7.370 -2.163 0.494 1.00 0.00 C ATOM 606 O CYS A 41 -8.431 -2.512 1.012 1.00 0.00 O ATOM 607 CB CYS A 41 -6.829 -2.459 -1.928 1.00 0.00 C ATOM 608 SG CYS A 41 -6.107 -3.383 -3.310 1.00 0.00 S ATOM 0 H CYS A 41 -8.121 -4.532 -0.443 1.00 0.00 H new ATOM 0 HA CYS A 41 -5.595 -3.070 -0.252 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.897 -2.349 -2.116 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.400 -1.457 -1.930 1.00 0.00 H new ATOM 613 N TRP A 42 -6.787 -0.992 0.747 1.00 0.00 N ATOM 614 CA TRP A 42 -7.347 0.113 1.524 1.00 0.00 C ATOM 615 C TRP A 42 -6.800 1.438 0.976 1.00 0.00 C ATOM 616 O TRP A 42 -5.780 1.463 0.279 1.00 0.00 O ATOM 617 CB TRP A 42 -6.984 -0.057 3.007 1.00 0.00 C ATOM 618 CG TRP A 42 -5.521 -0.196 3.278 1.00 0.00 C ATOM 619 CD1 TRP A 42 -4.671 0.817 3.554 1.00 0.00 C ATOM 620 CD2 TRP A 42 -4.705 -1.403 3.196 1.00 0.00 C ATOM 621 NE1 TRP A 42 -3.393 0.310 3.705 1.00 0.00 N ATOM 622 CE2 TRP A 42 -3.349 -1.039 3.427 1.00 0.00 C ATOM 623 CE3 TRP A 42 -4.970 -2.761 2.906 1.00 0.00 C ATOM 624 CZ2 TRP A 42 -2.299 -1.964 3.342 1.00 0.00 C ATOM 625 CZ3 TRP A 42 -3.927 -3.698 2.810 1.00 0.00 C ATOM 626 CH2 TRP A 42 -2.592 -3.302 3.019 1.00 0.00 C ATOM 0 H TRP A 42 -5.855 -0.776 0.394 1.00 0.00 H new ATOM 0 HA TRP A 42 -8.434 0.116 1.438 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -7.363 0.802 3.561 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -7.497 -0.937 3.394 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -4.946 1.858 3.643 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.585 0.865 3.987 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -5.990 -3.083 2.756 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -1.280 -1.654 3.522 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -4.151 -4.728 2.575 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -1.794 -4.024 2.932 1.00 0.00 H new ATOM 637 N CYS A 43 -7.443 2.553 1.326 1.00 0.00 N ATOM 638 CA CYS A 43 -6.880 3.875 1.065 1.00 0.00 C ATOM 639 C CYS A 43 -6.006 4.290 2.254 1.00 0.00 C ATOM 640 O CYS A 43 -6.248 3.854 3.384 1.00 0.00 O ATOM 641 CB CYS A 43 -7.962 4.940 0.839 1.00 0.00 C ATOM 642 SG CYS A 43 -9.094 4.713 -0.558 1.00 0.00 S ATOM 0 H CYS A 43 -8.351 2.565 1.790 1.00 0.00 H new ATOM 0 HA CYS A 43 -6.291 3.808 0.151 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -8.561 5.007 1.747 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.464 5.902 0.714 1.00 0.00 H new ATOM 647 N VAL A 44 -5.035 5.174 2.018 1.00 0.00 N ATOM 648 CA VAL A 44 -4.161 5.741 3.052 1.00 0.00 C ATOM 649 C VAL A 44 -4.048 7.260 2.929 1.00 0.00 C ATOM 650 O VAL A 44 -4.212 7.828 1.849 1.00 0.00 O ATOM 651 CB VAL A 44 -2.733 5.152 3.012 1.00 0.00 C ATOM 652 CG1 VAL A 44 -2.696 3.649 3.300 1.00 0.00 C ATOM 653 CG2 VAL A 44 -2.014 5.412 1.685 1.00 0.00 C ATOM 0 H VAL A 44 -4.828 5.525 1.083 1.00 0.00 H new ATOM 0 HA VAL A 44 -4.631 5.476 3.999 1.00 0.00 H new ATOM 0 HB VAL A 44 -2.207 5.678 3.809 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.666 3.296 3.257 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -3.104 3.459 4.293 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -3.292 3.121 2.555 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -1.017 4.974 1.720 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.580 4.961 0.870 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -1.933 6.486 1.520 1.00 0.00 H new ATOM 663 N PHE A 45 -3.711 7.904 4.046 1.00 0.00 N ATOM 664 CA PHE A 45 -3.277 9.296 4.098 1.00 0.00 C ATOM 665 C PHE A 45 -1.805 9.356 3.601 1.00 0.00 C ATOM 666 O PHE A 45 -1.146 8.310 3.552 1.00 0.00 O ATOM 667 CB PHE A 45 -3.445 9.779 5.550 1.00 0.00 C ATOM 668 CG PHE A 45 -4.880 9.768 6.060 1.00 0.00 C ATOM 669 CD1 PHE A 45 -5.789 10.753 5.629 1.00 0.00 C ATOM 670 CD2 PHE A 45 -5.309 8.785 6.973 1.00 0.00 C ATOM 671 CE1 PHE A 45 -7.117 10.744 6.095 1.00 0.00 C ATOM 672 CE2 PHE A 45 -6.638 8.769 7.433 1.00 0.00 C ATOM 673 CZ PHE A 45 -7.543 9.750 6.993 1.00 0.00 C ATOM 0 H PHE A 45 -3.734 7.458 4.963 1.00 0.00 H new ATOM 0 HA PHE A 45 -3.866 9.952 3.457 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.837 9.150 6.201 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -3.053 10.793 5.629 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -5.466 11.518 4.938 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -4.612 8.038 7.323 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -7.810 11.502 5.762 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -6.962 8.004 8.123 1.00 0.00 H new ATOM 0 HZ PHE A 45 -8.564 9.740 7.344 1.00 0.00 H new ATOM 683 N PRO A 46 -1.235 10.531 3.251 1.00 0.00 N ATOM 684 CA PRO A 46 0.104 10.636 2.642 1.00 0.00 C ATOM 685 C PRO A 46 1.240 9.912 3.387 1.00 0.00 C ATOM 686 O PRO A 46 2.198 9.447 2.767 1.00 0.00 O ATOM 687 CB PRO A 46 0.404 12.136 2.564 1.00 0.00 C ATOM 688 CG PRO A 46 -0.974 12.791 2.507 1.00 0.00 C ATOM 689 CD PRO A 46 -1.871 11.841 3.300 1.00 0.00 C ATOM 0 HA PRO A 46 0.074 10.135 1.674 1.00 0.00 H new ATOM 0 HB2 PRO A 46 0.970 12.475 3.432 1.00 0.00 H new ATOM 0 HB3 PRO A 46 0.997 12.378 1.682 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -0.960 13.788 2.948 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -1.321 12.902 1.480 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -1.980 12.180 4.330 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -2.872 11.802 2.869 1.00 0.00 H new ATOM 697 N ASN A 47 1.118 9.803 4.717 1.00 0.00 N ATOM 698 CA ASN A 47 2.042 9.150 5.634 1.00 0.00 C ATOM 699 C ASN A 47 1.919 7.611 5.685 1.00 0.00 C ATOM 700 O ASN A 47 2.710 6.978 6.380 1.00 0.00 O ATOM 701 CB ASN A 47 1.810 9.737 7.039 1.00 0.00 C ATOM 702 CG ASN A 47 0.590 9.123 7.717 1.00 0.00 C ATOM 703 OD1 ASN A 47 -0.450 8.921 7.103 1.00 0.00 O ATOM 704 ND2 ASN A 47 0.703 8.748 8.972 1.00 0.00 N ATOM 0 H ASN A 47 0.315 10.198 5.206 1.00 0.00 H new ATOM 0 HA ASN A 47 3.050 9.344 5.266 1.00 0.00 H new ATOM 0 HB2 ASN A 47 2.693 9.565 7.655 1.00 0.00 H new ATOM 0 HB3 ASN A 47 1.679 10.817 6.964 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -0.078 8.286 9.439 1.00 0.00 H new ATOM 0 HD22 ASN A 47 1.571 8.919 9.479 1.00 0.00 H new ATOM 711 N GLY A 48 0.922 7.020 5.010 1.00 0.00 N ATOM 712 CA GLY A 48 0.672 5.577 4.989 1.00 0.00 C ATOM 713 C GLY A 48 -0.341 5.075 6.025 1.00 0.00 C ATOM 714 O GLY A 48 -0.600 3.873 6.063 1.00 0.00 O ATOM 0 H GLY A 48 0.252 7.548 4.451 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.319 5.300 3.996 1.00 0.00 H new ATOM 0 HA3 GLY A 48 1.617 5.058 5.148 1.00 0.00 H new ATOM 718 N THR A 49 -0.937 5.949 6.851 1.00 0.00 N ATOM 719 CA THR A 49 -2.011 5.561 7.780 1.00 0.00 C ATOM 720 C THR A 49 -3.268 5.263 6.972 1.00 0.00 C ATOM 721 O THR A 49 -3.690 6.088 6.166 1.00 0.00 O ATOM 722 CB THR A 49 -2.291 6.661 8.820 1.00 0.00 C ATOM 723 OG1 THR A 49 -1.173 6.809 9.669 1.00 0.00 O ATOM 724 CG2 THR A 49 -3.468 6.333 9.742 1.00 0.00 C ATOM 0 H THR A 49 -0.691 6.938 6.894 1.00 0.00 H new ATOM 0 HA THR A 49 -1.697 4.674 8.331 1.00 0.00 H new ATOM 0 HB THR A 49 -2.514 7.559 8.244 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.408 7.391 10.421 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.613 7.148 10.451 1.00 0.00 H new ATOM 0 HG22 THR A 49 -4.372 6.205 9.147 1.00 0.00 H new ATOM 0 HG23 THR A 49 -3.259 5.412 10.286 1.00 0.00 H new ATOM 732 N GLU A 50 -3.859 4.084 7.163 1.00 0.00 N ATOM 733 CA GLU A 50 -5.059 3.655 6.444 1.00 0.00 C ATOM 734 C GLU A 50 -6.330 4.432 6.813 1.00 0.00 C ATOM 735 O GLU A 50 -6.426 5.029 7.883 1.00 0.00 O ATOM 736 CB GLU A 50 -5.271 2.139 6.642 1.00 0.00 C ATOM 737 CG GLU A 50 -5.942 1.696 7.957 1.00 0.00 C ATOM 738 CD GLU A 50 -5.254 2.179 9.239 1.00 0.00 C ATOM 739 OE1 GLU A 50 -4.000 2.190 9.260 1.00 0.00 O ATOM 740 OE2 GLU A 50 -5.995 2.514 10.189 1.00 0.00 O ATOM 0 H GLU A 50 -3.515 3.392 7.829 1.00 0.00 H new ATOM 0 HA GLU A 50 -4.881 3.878 5.392 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -5.873 1.769 5.812 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.300 1.649 6.574 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -6.971 2.055 7.959 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -5.984 0.607 7.975 1.00 0.00 H new ATOM 747 N VAL A 51 -7.334 4.339 5.935 1.00 0.00 N ATOM 748 CA VAL A 51 -8.713 4.768 6.180 1.00 0.00 C ATOM 749 C VAL A 51 -9.476 3.476 6.540 1.00 0.00 C ATOM 750 O VAL A 51 -9.909 2.763 5.622 1.00 0.00 O ATOM 751 CB VAL A 51 -9.304 5.492 4.953 1.00 0.00 C ATOM 752 CG1 VAL A 51 -10.737 5.959 5.243 1.00 0.00 C ATOM 753 CG2 VAL A 51 -8.471 6.723 4.577 1.00 0.00 C ATOM 0 H VAL A 51 -7.203 3.949 5.002 1.00 0.00 H new ATOM 0 HA VAL A 51 -8.783 5.498 6.986 1.00 0.00 H new ATOM 0 HB VAL A 51 -9.296 4.780 4.128 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -11.138 6.468 4.366 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -11.360 5.096 5.479 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -10.732 6.645 6.090 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -8.914 7.211 3.709 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -8.453 7.420 5.415 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -7.453 6.415 4.340 1.00 0.00 H new ATOM 763 N PRO A 52 -9.644 3.135 7.841 1.00 0.00 N ATOM 764 CA PRO A 52 -10.104 1.824 8.338 1.00 0.00 C ATOM 765 C PRO A 52 -11.566 1.430 8.075 1.00 0.00 C ATOM 766 O PRO A 52 -12.141 0.588 8.762 1.00 0.00 O ATOM 767 CB PRO A 52 -9.738 1.813 9.830 1.00 0.00 C ATOM 768 CG PRO A 52 -9.887 3.280 10.215 1.00 0.00 C ATOM 769 CD PRO A 52 -9.328 3.986 8.985 1.00 0.00 C ATOM 0 HA PRO A 52 -9.604 1.046 7.761 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -10.405 1.172 10.407 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -8.724 1.450 9.997 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -10.926 3.549 10.403 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -9.326 3.525 11.117 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -9.773 4.974 8.869 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -8.251 4.130 9.076 1.00 0.00 H new ATOM 777 N ASN A 53 -12.175 2.016 7.052 1.00 0.00 N ATOM 778 CA ASN A 53 -13.464 1.642 6.482 1.00 0.00 C ATOM 779 C ASN A 53 -13.379 1.367 4.967 1.00 0.00 C ATOM 780 O ASN A 53 -14.359 0.930 4.372 1.00 0.00 O ATOM 781 CB ASN A 53 -14.532 2.701 6.826 1.00 0.00 C ATOM 782 CG ASN A 53 -15.006 2.770 8.279 1.00 0.00 C ATOM 783 OD1 ASN A 53 -15.866 3.570 8.606 1.00 0.00 O ATOM 784 ND2 ASN A 53 -14.507 1.969 9.200 1.00 0.00 N ATOM 0 H ASN A 53 -11.758 2.812 6.569 1.00 0.00 H new ATOM 0 HA ASN A 53 -13.768 0.699 6.936 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -14.138 3.680 6.553 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -15.402 2.520 6.195 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -14.841 2.027 10.162 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -13.787 1.291 8.951 1.00 0.00 H new ATOM 791 N THR A 54 -12.207 1.566 4.349 1.00 0.00 N ATOM 792 CA THR A 54 -11.951 1.229 2.941 1.00 0.00 C ATOM 793 C THR A 54 -11.510 -0.218 2.740 1.00 0.00 C ATOM 794 O THR A 54 -11.644 -0.725 1.628 1.00 0.00 O ATOM 795 CB THR A 54 -10.882 2.149 2.327 1.00 0.00 C ATOM 796 OG1 THR A 54 -9.675 2.125 3.070 1.00 0.00 O ATOM 797 CG2 THR A 54 -11.391 3.590 2.262 1.00 0.00 C ATOM 0 H THR A 54 -11.398 1.972 4.820 1.00 0.00 H new ATOM 0 HA THR A 54 -12.907 1.372 2.437 1.00 0.00 H new ATOM 0 HB THR A 54 -10.681 1.776 1.323 1.00 0.00 H new ATOM 0 HG1 THR A 54 -9.775 2.676 3.874 1.00 0.00 H new ATOM 0 HG21 THR A 54 -10.623 4.228 1.825 1.00 0.00 H new ATOM 0 HG22 THR A 54 -12.290 3.631 1.647 1.00 0.00 H new ATOM 0 HG23 THR A 54 -11.624 3.939 3.268 1.00 0.00 H new ATOM 805 N ARG A 55 -11.013 -0.891 3.790 1.00 0.00 N ATOM 806 CA ARG A 55 -10.350 -2.203 3.728 1.00 0.00 C ATOM 807 C ARG A 55 -11.232 -3.243 3.017 1.00 0.00 C ATOM 808 O ARG A 55 -12.157 -3.789 3.620 1.00 0.00 O ATOM 809 CB ARG A 55 -9.916 -2.624 5.147 1.00 0.00 C ATOM 810 CG ARG A 55 -8.773 -3.658 5.197 1.00 0.00 C ATOM 811 CD ARG A 55 -8.999 -4.974 4.439 1.00 0.00 C ATOM 812 NE ARG A 55 -10.298 -5.589 4.767 1.00 0.00 N ATOM 813 CZ ARG A 55 -10.542 -6.812 5.214 1.00 0.00 C ATOM 814 NH1 ARG A 55 -9.582 -7.671 5.458 1.00 0.00 N ATOM 815 NH2 ARG A 55 -11.783 -7.188 5.412 1.00 0.00 N ATOM 0 H ARG A 55 -11.064 -0.523 4.740 1.00 0.00 H new ATOM 0 HA ARG A 55 -9.448 -2.133 3.121 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -9.606 -1.734 5.695 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -10.781 -3.034 5.669 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -7.872 -3.188 4.802 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -8.576 -3.897 6.242 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -8.948 -4.787 3.366 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -8.197 -5.672 4.679 1.00 0.00 H new ATOM 0 HE ARG A 55 -11.116 -4.995 4.632 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -8.609 -7.406 5.304 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -9.808 -8.604 5.802 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -12.548 -6.541 5.222 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -11.983 -8.127 5.756 1.00 0.00 H new ATOM 829 N SER A 56 -10.926 -3.531 1.748 1.00 0.00 N ATOM 830 CA SER A 56 -11.767 -4.310 0.832 1.00 0.00 C ATOM 831 C SER A 56 -10.995 -5.401 0.086 1.00 0.00 C ATOM 832 O SER A 56 -9.771 -5.362 -0.025 1.00 0.00 O ATOM 833 CB SER A 56 -12.401 -3.371 -0.209 1.00 0.00 C ATOM 834 OG SER A 56 -13.159 -2.341 0.387 1.00 0.00 O ATOM 0 H SER A 56 -10.057 -3.218 1.315 1.00 0.00 H new ATOM 0 HA SER A 56 -12.524 -4.797 1.446 1.00 0.00 H new ATOM 0 HB2 SER A 56 -11.616 -2.931 -0.824 1.00 0.00 H new ATOM 0 HB3 SER A 56 -13.040 -3.950 -0.875 1.00 0.00 H new ATOM 0 HG SER A 56 -12.564 -1.746 0.889 1.00 0.00 H new ATOM 840 N ARG A 57 -11.756 -6.324 -0.521 1.00 0.00 N ATOM 841 CA ARG A 57 -11.352 -7.453 -1.379 1.00 0.00 C ATOM 842 C ARG A 57 -10.612 -7.057 -2.672 1.00 0.00 C ATOM 843 O ARG A 57 -10.162 -7.928 -3.415 1.00 0.00 O ATOM 844 CB ARG A 57 -12.625 -8.278 -1.694 1.00 0.00 C ATOM 845 CG ARG A 57 -12.655 -9.657 -1.006 1.00 0.00 C ATOM 846 CD ARG A 57 -12.058 -10.780 -1.867 1.00 0.00 C ATOM 847 NE ARG A 57 -10.748 -10.408 -2.404 1.00 0.00 N ATOM 848 CZ ARG A 57 -9.557 -10.928 -2.192 1.00 0.00 C ATOM 849 NH1 ARG A 57 -9.358 -12.082 -1.605 1.00 0.00 N ATOM 850 NH2 ARG A 57 -8.515 -10.247 -2.584 1.00 0.00 N ATOM 0 H ARG A 57 -12.770 -6.298 -0.414 1.00 0.00 H new ATOM 0 HA ARG A 57 -10.616 -8.039 -0.829 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -13.502 -7.709 -1.386 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -12.699 -8.418 -2.772 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -12.106 -9.598 -0.066 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -13.686 -9.909 -0.757 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -11.963 -11.686 -1.269 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -12.737 -11.010 -2.688 1.00 0.00 H new ATOM 0 HE ARG A 57 -10.760 -9.617 -3.048 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -10.153 -12.634 -1.282 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -8.408 -12.429 -1.471 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -8.639 -9.342 -3.038 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -7.577 -10.619 -2.436 1.00 0.00 H new ATOM 864 N GLY A 58 -10.500 -5.761 -2.946 1.00 0.00 N ATOM 865 CA GLY A 58 -9.859 -5.183 -4.124 1.00 0.00 C ATOM 866 C GLY A 58 -9.781 -3.656 -4.054 1.00 0.00 C ATOM 867 O GLY A 58 -10.085 -3.058 -3.021 1.00 0.00 O ATOM 0 H GLY A 58 -10.873 -5.048 -2.320 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -8.853 -5.591 -4.225 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -10.413 -5.476 -5.016 1.00 0.00 H new ATOM 871 N HIS A 59 -9.337 -3.049 -5.161 1.00 0.00 N ATOM 872 CA HIS A 59 -9.068 -1.615 -5.319 1.00 0.00 C ATOM 873 C HIS A 59 -10.289 -0.706 -5.069 1.00 0.00 C ATOM 874 O HIS A 59 -11.438 -1.144 -5.111 1.00 0.00 O ATOM 875 CB HIS A 59 -8.549 -1.365 -6.749 1.00 0.00 C ATOM 876 CG HIS A 59 -7.513 -2.345 -7.246 1.00 0.00 C ATOM 877 ND1 HIS A 59 -7.669 -3.201 -8.315 1.00 0.00 N ATOM 878 CD2 HIS A 59 -6.255 -2.538 -6.744 1.00 0.00 C ATOM 879 CE1 HIS A 59 -6.521 -3.891 -8.449 1.00 0.00 C ATOM 880 NE2 HIS A 59 -5.636 -3.525 -7.512 1.00 0.00 N ATOM 0 H HIS A 59 -9.146 -3.572 -6.015 1.00 0.00 H new ATOM 0 HA HIS A 59 -8.331 -1.354 -4.559 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -9.398 -1.382 -7.433 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -8.125 -0.362 -6.793 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -5.819 -2.019 -5.903 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -6.338 -4.637 -9.208 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -4.694 -3.895 -7.385 1.00 0.00 H new ATOM 888 N HIS A 60 -10.027 0.595 -4.892 1.00 0.00 N ATOM 889 CA HIS A 60 -11.032 1.663 -4.810 1.00 0.00 C ATOM 890 C HIS A 60 -10.424 3.013 -5.243 1.00 0.00 C ATOM 891 O HIS A 60 -9.208 3.149 -5.392 1.00 0.00 O ATOM 892 CB HIS A 60 -11.699 1.704 -3.415 1.00 0.00 C ATOM 893 CG HIS A 60 -10.947 0.995 -2.316 1.00 0.00 C ATOM 894 ND1 HIS A 60 -11.241 -0.243 -1.794 1.00 0.00 N ATOM 895 CD2 HIS A 60 -9.778 1.407 -1.749 1.00 0.00 C ATOM 896 CE1 HIS A 60 -10.264 -0.548 -0.923 1.00 0.00 C ATOM 897 NE2 HIS A 60 -9.351 0.426 -0.867 1.00 0.00 N ATOM 0 H HIS A 60 -9.074 0.946 -4.798 1.00 0.00 H new ATOM 0 HA HIS A 60 -11.836 1.446 -5.513 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -11.833 2.746 -3.126 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -12.693 1.264 -3.494 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -12.049 -0.821 -2.025 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -9.271 2.339 -1.952 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -10.222 -1.459 -0.345 1.00 0.00 H new ATOM 905 N ASN A 61 -11.275 4.022 -5.456 1.00 0.00 N ATOM 906 CA ASN A 61 -10.968 5.295 -6.094 1.00 0.00 C ATOM 907 C ASN A 61 -10.374 6.314 -5.113 1.00 0.00 C ATOM 908 O ASN A 61 -10.921 7.401 -4.923 1.00 0.00 O ATOM 909 CB ASN A 61 -12.250 5.814 -6.780 1.00 0.00 C ATOM 910 CG ASN A 61 -12.828 4.819 -7.776 1.00 0.00 C ATOM 911 OD1 ASN A 61 -13.522 3.885 -7.409 1.00 0.00 O ATOM 912 ND2 ASN A 61 -12.554 4.979 -9.054 1.00 0.00 N ATOM 0 H ASN A 61 -12.252 3.963 -5.169 1.00 0.00 H new ATOM 0 HA ASN A 61 -10.192 5.145 -6.845 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -12.999 6.037 -6.020 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -12.029 6.749 -7.294 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -12.922 4.321 -9.741 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -11.973 5.761 -9.357 1.00 0.00 H new ATOM 919 N CYS A 62 -9.261 5.960 -4.466 1.00 0.00 N ATOM 920 CA CYS A 62 -8.617 6.869 -3.521 1.00 0.00 C ATOM 921 C CYS A 62 -8.037 8.109 -4.241 1.00 0.00 C ATOM 922 O CYS A 62 -7.755 8.068 -5.440 1.00 0.00 O ATOM 923 CB CYS A 62 -7.495 6.145 -2.771 1.00 0.00 C ATOM 924 SG CYS A 62 -7.866 4.489 -2.162 1.00 0.00 S ATOM 0 H CYS A 62 -8.793 5.061 -4.578 1.00 0.00 H new ATOM 0 HA CYS A 62 -9.375 7.203 -2.813 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.631 6.079 -3.432 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.200 6.762 -1.922 1.00 0.00 H new