USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=16 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= 1.23 K(o=2.3,f=-8.2!) USER MOD Set 1.2: A 49 THR OG1 : rot 62:sc= 1.12 USER MOD Set 2.1: A 2 THR OG1 : rot -130:sc= 1.65 USER MOD Set 2.2: A 5 GLN : amide:sc= 0.726 K(o=2.4,f=-4.3!) USER MOD Single : A 1 LEU N :NH3+ -111:sc= -0.0299 (180deg=-1.3) USER MOD Single : A 3 LYS NZ :NH3+ 169:sc= 0.159 (180deg=0.123) USER MOD Single : A 9 SER OG : rot 66:sc= 1.09 USER MOD Single : A 10 HIS : no HE2:sc= 0.4 K(o=0.4,f=-2.9!) USER MOD Single : A 15 HIS : no HE2:sc= 1.02 K(o=1,f=-4.1!) USER MOD Single : A 18 SER OG : rot 84:sc= 1.28 USER MOD Single : A 22 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0561) USER MOD Single : A 26 ASN : amide:sc= 1.09 K(o=1.1,f=-0.0036) USER MOD Single : A 28 ASN : amide:sc= 0.974 K(o=0.97,f=-0.00016) USER MOD Single : A 29 TYR OH : rot -157:sc= 0.779 USER MOD Single : A 33 GLN : amide:sc= 2.62 K(o=2.6,f=-6.6!) USER MOD Single : A 35 TYR OH : rot -18:sc= 1.24 USER MOD Single : A 37 SER OG : rot -109:sc= 1.23 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 ASN : amide:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 54 THR OG1 : rot -65:sc= 1.78 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= -0.082 X(o=-0.082,f=-0.082) USER MOD Single : A 60 HIS : no HE2:sc= -2 K(o=-2,f=-4.4!) USER MOD Single : A 61 ASN : amide:sc= 0 X(o=0,f=-0.067) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 15.299 9.662 0.993 1.00 0.00 N ATOM 2 CA LEU A 1 14.077 8.919 0.705 1.00 0.00 C ATOM 3 C LEU A 1 13.062 9.103 1.844 1.00 0.00 C ATOM 4 O LEU A 1 13.441 9.367 2.986 1.00 0.00 O ATOM 5 CB LEU A 1 14.420 7.423 0.527 1.00 0.00 C ATOM 6 CG LEU A 1 14.815 7.016 -0.905 1.00 0.00 C ATOM 7 CD1 LEU A 1 16.103 7.677 -1.402 1.00 0.00 C ATOM 8 CD2 LEU A 1 15.009 5.497 -0.962 1.00 0.00 C ATOM 0 H1 LEU A 1 15.383 10.461 0.332 1.00 0.00 H new ATOM 0 H2 LEU A 1 15.265 10.021 1.968 1.00 0.00 H new ATOM 0 H3 LEU A 1 16.121 9.034 0.884 1.00 0.00 H new ATOM 0 HA LEU A 1 13.631 9.298 -0.215 1.00 0.00 H new ATOM 0 HB2 LEU A 1 15.239 7.170 1.200 1.00 0.00 H new ATOM 0 HB3 LEU A 1 13.560 6.829 0.834 1.00 0.00 H new ATOM 0 HG LEU A 1 14.005 7.352 -1.552 1.00 0.00 H new ATOM 0 HD11 LEU A 1 16.316 7.342 -2.417 1.00 0.00 H new ATOM 0 HD12 LEU A 1 15.982 8.760 -1.396 1.00 0.00 H new ATOM 0 HD13 LEU A 1 16.930 7.400 -0.748 1.00 0.00 H new ATOM 0 HD21 LEU A 1 15.289 5.204 -1.974 1.00 0.00 H new ATOM 0 HD22 LEU A 1 15.797 5.205 -0.268 1.00 0.00 H new ATOM 0 HD23 LEU A 1 14.079 5.001 -0.684 1.00 0.00 H new ATOM 20 N THR A 2 11.774 8.905 1.546 1.00 0.00 N ATOM 21 CA THR A 2 10.706 8.859 2.547 1.00 0.00 C ATOM 22 C THR A 2 10.596 7.472 3.187 1.00 0.00 C ATOM 23 O THR A 2 11.086 6.483 2.643 1.00 0.00 O ATOM 24 CB THR A 2 9.336 9.199 1.934 1.00 0.00 C ATOM 25 OG1 THR A 2 8.946 8.166 1.053 1.00 0.00 O ATOM 26 CG2 THR A 2 9.312 10.556 1.228 1.00 0.00 C ATOM 0 H THR A 2 11.441 8.771 0.591 1.00 0.00 H new ATOM 0 HA THR A 2 10.970 9.601 3.301 1.00 0.00 H new ATOM 0 HB THR A 2 8.622 9.277 2.754 1.00 0.00 H new ATOM 0 HG1 THR A 2 8.675 8.553 0.194 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.318 10.735 0.818 1.00 0.00 H new ATOM 0 HG22 THR A 2 9.557 11.342 1.942 1.00 0.00 H new ATOM 0 HG23 THR A 2 10.044 10.559 0.420 1.00 0.00 H new ATOM 34 N LYS A 3 9.845 7.368 4.293 1.00 0.00 N ATOM 35 CA LYS A 3 9.479 6.092 4.925 1.00 0.00 C ATOM 36 C LYS A 3 8.849 5.106 3.930 1.00 0.00 C ATOM 37 O LYS A 3 9.191 3.924 3.937 1.00 0.00 O ATOM 38 CB LYS A 3 8.549 6.396 6.110 1.00 0.00 C ATOM 39 CG LYS A 3 8.307 5.173 7.011 1.00 0.00 C ATOM 40 CD LYS A 3 7.316 5.471 8.151 1.00 0.00 C ATOM 41 CE LYS A 3 5.921 5.813 7.613 1.00 0.00 C ATOM 42 NZ LYS A 3 4.953 6.098 8.686 1.00 0.00 N ATOM 0 H LYS A 3 9.469 8.181 4.781 1.00 0.00 H new ATOM 0 HA LYS A 3 10.379 5.594 5.285 1.00 0.00 H new ATOM 0 HB2 LYS A 3 8.980 7.200 6.706 1.00 0.00 H new ATOM 0 HB3 LYS A 3 7.593 6.757 5.731 1.00 0.00 H new ATOM 0 HG2 LYS A 3 7.925 4.350 6.407 1.00 0.00 H new ATOM 0 HG3 LYS A 3 9.256 4.844 7.435 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.250 4.606 8.811 1.00 0.00 H new ATOM 0 HD3 LYS A 3 7.689 6.302 8.750 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.992 6.678 6.954 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.555 4.982 7.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 4.087 6.501 8.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.721 5.217 9.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.367 6.778 9.355 1.00 0.00 H new ATOM 56 N CYS A 4 8.001 5.608 3.024 1.00 0.00 N ATOM 57 CA CYS A 4 7.467 4.839 1.906 1.00 0.00 C ATOM 58 C CYS A 4 8.595 4.323 1.008 1.00 0.00 C ATOM 59 O CYS A 4 8.761 3.114 0.868 1.00 0.00 O ATOM 60 CB CYS A 4 6.453 5.677 1.114 1.00 0.00 C ATOM 61 SG CYS A 4 5.559 4.709 -0.125 1.00 0.00 S ATOM 0 H CYS A 4 7.666 6.571 3.052 1.00 0.00 H new ATOM 0 HA CYS A 4 6.944 3.969 2.303 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.738 6.123 1.806 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.973 6.498 0.621 1.00 0.00 H new ATOM 66 N GLN A 5 9.386 5.229 0.423 1.00 0.00 N ATOM 67 CA GLN A 5 10.452 4.883 -0.518 1.00 0.00 C ATOM 68 C GLN A 5 11.498 3.944 0.100 1.00 0.00 C ATOM 69 O GLN A 5 11.978 3.044 -0.589 1.00 0.00 O ATOM 70 CB GLN A 5 11.118 6.168 -1.018 1.00 0.00 C ATOM 71 CG GLN A 5 10.201 7.015 -1.913 1.00 0.00 C ATOM 72 CD GLN A 5 10.807 8.389 -2.181 1.00 0.00 C ATOM 73 OE1 GLN A 5 11.314 9.053 -1.288 1.00 0.00 O ATOM 74 NE2 GLN A 5 10.779 8.869 -3.408 1.00 0.00 N ATOM 0 H GLN A 5 9.302 6.231 0.592 1.00 0.00 H new ATOM 0 HA GLN A 5 10.002 4.345 -1.352 1.00 0.00 H new ATOM 0 HB2 GLN A 5 11.431 6.765 -0.161 1.00 0.00 H new ATOM 0 HB3 GLN A 5 12.020 5.910 -1.573 1.00 0.00 H new ATOM 0 HG2 GLN A 5 10.033 6.498 -2.858 1.00 0.00 H new ATOM 0 HG3 GLN A 5 9.228 7.131 -1.435 1.00 0.00 H new ATOM 0 HE21 GLN A 5 10.358 8.323 -4.160 1.00 0.00 H new ATOM 0 HE22 GLN A 5 11.178 9.787 -3.606 1.00 0.00 H new ATOM 83 N GLU A 6 11.822 4.113 1.388 1.00 0.00 N ATOM 84 CA GLU A 6 12.656 3.198 2.168 1.00 0.00 C ATOM 85 C GLU A 6 12.031 1.806 2.218 1.00 0.00 C ATOM 86 O GLU A 6 12.655 0.850 1.773 1.00 0.00 O ATOM 87 CB GLU A 6 12.830 3.729 3.596 1.00 0.00 C ATOM 88 CG GLU A 6 13.770 4.941 3.673 1.00 0.00 C ATOM 89 CD GLU A 6 13.837 5.506 5.092 1.00 0.00 C ATOM 90 OE1 GLU A 6 12.843 6.144 5.505 1.00 0.00 O ATOM 91 OE2 GLU A 6 14.878 5.282 5.750 1.00 0.00 O ATOM 0 H GLU A 6 11.500 4.915 1.930 1.00 0.00 H new ATOM 0 HA GLU A 6 13.630 3.131 1.683 1.00 0.00 H new ATOM 0 HB2 GLU A 6 11.855 4.006 3.996 1.00 0.00 H new ATOM 0 HB3 GLU A 6 13.220 2.932 4.229 1.00 0.00 H new ATOM 0 HG2 GLU A 6 14.769 4.650 3.348 1.00 0.00 H new ATOM 0 HG3 GLU A 6 13.425 5.715 2.988 1.00 0.00 H new ATOM 98 N GLU A 7 10.797 1.684 2.720 1.00 0.00 N ATOM 99 CA GLU A 7 10.110 0.392 2.815 1.00 0.00 C ATOM 100 C GLU A 7 9.980 -0.291 1.450 1.00 0.00 C ATOM 101 O GLU A 7 10.263 -1.482 1.341 1.00 0.00 O ATOM 102 CB GLU A 7 8.730 0.563 3.461 1.00 0.00 C ATOM 103 CG GLU A 7 8.825 0.801 4.976 1.00 0.00 C ATOM 104 CD GLU A 7 7.464 1.031 5.639 1.00 0.00 C ATOM 105 OE1 GLU A 7 6.478 1.315 4.914 1.00 0.00 O ATOM 106 OE2 GLU A 7 7.422 0.936 6.885 1.00 0.00 O ATOM 0 H GLU A 7 10.251 2.471 3.069 1.00 0.00 H new ATOM 0 HA GLU A 7 10.720 -0.254 3.446 1.00 0.00 H new ATOM 0 HB2 GLU A 7 8.214 1.402 2.995 1.00 0.00 H new ATOM 0 HB3 GLU A 7 8.129 -0.326 3.271 1.00 0.00 H new ATOM 0 HG2 GLU A 7 9.308 -0.058 5.442 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.463 1.665 5.162 1.00 0.00 H new ATOM 113 N VAL A 8 9.623 0.455 0.397 1.00 0.00 N ATOM 114 CA VAL A 8 9.562 -0.066 -0.981 1.00 0.00 C ATOM 115 C VAL A 8 10.937 -0.552 -1.464 1.00 0.00 C ATOM 116 O VAL A 8 11.029 -1.547 -2.185 1.00 0.00 O ATOM 117 CB VAL A 8 8.965 0.984 -1.944 1.00 0.00 C ATOM 118 CG1 VAL A 8 8.915 0.507 -3.403 1.00 0.00 C ATOM 119 CG2 VAL A 8 7.505 1.278 -1.580 1.00 0.00 C ATOM 0 H VAL A 8 9.367 1.439 0.473 1.00 0.00 H new ATOM 0 HA VAL A 8 8.898 -0.931 -0.977 1.00 0.00 H new ATOM 0 HB VAL A 8 9.616 1.853 -1.847 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.485 1.290 -4.027 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.924 0.281 -3.747 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.299 -0.390 -3.472 1.00 0.00 H new ATOM 0 HG21 VAL A 8 7.101 2.020 -2.269 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.921 0.361 -1.651 1.00 0.00 H new ATOM 0 HG23 VAL A 8 7.454 1.663 -0.562 1.00 0.00 H new ATOM 129 N SER A 9 12.007 0.122 -1.031 1.00 0.00 N ATOM 130 CA SER A 9 13.410 -0.236 -1.289 1.00 0.00 C ATOM 131 C SER A 9 13.976 -1.306 -0.340 1.00 0.00 C ATOM 132 O SER A 9 15.172 -1.600 -0.408 1.00 0.00 O ATOM 133 CB SER A 9 14.308 1.009 -1.207 1.00 0.00 C ATOM 134 OG SER A 9 13.814 2.061 -2.007 1.00 0.00 O ATOM 0 H SER A 9 11.918 0.968 -0.467 1.00 0.00 H new ATOM 0 HA SER A 9 13.412 -0.661 -2.293 1.00 0.00 H new ATOM 0 HB2 SER A 9 14.377 1.341 -0.171 1.00 0.00 H new ATOM 0 HB3 SER A 9 15.318 0.751 -1.527 1.00 0.00 H new ATOM 0 HG SER A 9 12.954 2.367 -1.650 1.00 0.00 H new ATOM 140 N HIS A 10 13.173 -1.866 0.575 1.00 0.00 N ATOM 141 CA HIS A 10 13.618 -2.859 1.567 1.00 0.00 C ATOM 142 C HIS A 10 12.748 -4.124 1.560 1.00 0.00 C ATOM 143 O HIS A 10 13.265 -5.221 1.758 1.00 0.00 O ATOM 144 CB HIS A 10 13.662 -2.217 2.965 1.00 0.00 C ATOM 145 CG HIS A 10 14.632 -1.064 3.115 1.00 0.00 C ATOM 146 ND1 HIS A 10 15.624 -0.695 2.232 1.00 0.00 N ATOM 147 CD2 HIS A 10 14.637 -0.153 4.137 1.00 0.00 C ATOM 148 CE1 HIS A 10 16.206 0.417 2.712 1.00 0.00 C ATOM 149 NE2 HIS A 10 15.642 0.782 3.873 1.00 0.00 N ATOM 0 H HIS A 10 12.181 -1.640 0.649 1.00 0.00 H new ATOM 0 HA HIS A 10 14.623 -3.179 1.292 1.00 0.00 H new ATOM 0 HB2 HIS A 10 12.662 -1.864 3.217 1.00 0.00 H new ATOM 0 HB3 HIS A 10 13.922 -2.986 3.692 1.00 0.00 H new ATOM 0 HD1 HIS A 10 15.872 -1.179 1.369 1.00 0.00 H new ATOM 0 HD2 HIS A 10 13.981 -0.156 4.995 1.00 0.00 H new ATOM 0 HE1 HIS A 10 17.016 0.944 2.230 1.00 0.00 H new ATOM 157 N ILE A 11 11.446 -3.985 1.293 1.00 0.00 N ATOM 158 CA ILE A 11 10.516 -5.082 1.031 1.00 0.00 C ATOM 159 C ILE A 11 10.592 -5.373 -0.478 1.00 0.00 C ATOM 160 O ILE A 11 10.222 -4.499 -1.264 1.00 0.00 O ATOM 161 CB ILE A 11 9.078 -4.699 1.453 1.00 0.00 C ATOM 162 CG1 ILE A 11 8.999 -4.375 2.965 1.00 0.00 C ATOM 163 CG2 ILE A 11 8.119 -5.856 1.107 1.00 0.00 C ATOM 164 CD1 ILE A 11 7.694 -3.684 3.378 1.00 0.00 C ATOM 0 H ILE A 11 10.996 -3.070 1.252 1.00 0.00 H new ATOM 0 HA ILE A 11 10.783 -5.967 1.609 1.00 0.00 H new ATOM 0 HB ILE A 11 8.786 -3.802 0.908 1.00 0.00 H new ATOM 0 HG12 ILE A 11 9.106 -5.300 3.532 1.00 0.00 H new ATOM 0 HG13 ILE A 11 9.840 -3.736 3.235 1.00 0.00 H new ATOM 0 HG21 ILE A 11 7.105 -5.589 1.403 1.00 0.00 H new ATOM 0 HG22 ILE A 11 8.146 -6.042 0.033 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.427 -6.756 1.639 1.00 0.00 H new ATOM 0 HD11 ILE A 11 7.710 -3.488 4.450 1.00 0.00 H new ATOM 0 HD12 ILE A 11 7.594 -2.742 2.838 1.00 0.00 H new ATOM 0 HD13 ILE A 11 6.849 -4.330 3.140 1.00 0.00 H new ATOM 176 N PRO A 12 11.078 -6.548 -0.919 1.00 0.00 N ATOM 177 CA PRO A 12 11.157 -6.877 -2.341 1.00 0.00 C ATOM 178 C PRO A 12 9.774 -7.201 -2.927 1.00 0.00 C ATOM 179 O PRO A 12 8.854 -7.598 -2.213 1.00 0.00 O ATOM 180 CB PRO A 12 12.087 -8.093 -2.403 1.00 0.00 C ATOM 181 CG PRO A 12 11.811 -8.809 -1.082 1.00 0.00 C ATOM 182 CD PRO A 12 11.571 -7.656 -0.110 1.00 0.00 C ATOM 0 HA PRO A 12 11.529 -6.041 -2.932 1.00 0.00 H new ATOM 0 HB2 PRO A 12 11.863 -8.728 -3.260 1.00 0.00 H new ATOM 0 HB3 PRO A 12 13.132 -7.797 -2.490 1.00 0.00 H new ATOM 0 HG2 PRO A 12 10.943 -9.465 -1.152 1.00 0.00 H new ATOM 0 HG3 PRO A 12 12.654 -9.427 -0.774 1.00 0.00 H new ATOM 0 HD2 PRO A 12 10.846 -7.934 0.655 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.491 -7.383 0.407 1.00 0.00 H new ATOM 190 N ALA A 13 9.658 -7.136 -4.260 1.00 0.00 N ATOM 191 CA ALA A 13 8.447 -7.510 -4.999 1.00 0.00 C ATOM 192 C ALA A 13 8.019 -8.982 -4.791 1.00 0.00 C ATOM 193 O ALA A 13 6.862 -9.332 -5.011 1.00 0.00 O ATOM 194 CB ALA A 13 8.674 -7.206 -6.483 1.00 0.00 C ATOM 0 H ALA A 13 10.416 -6.817 -4.864 1.00 0.00 H new ATOM 0 HA ALA A 13 7.620 -6.919 -4.606 1.00 0.00 H new ATOM 0 HB1 ALA A 13 7.784 -7.477 -7.050 1.00 0.00 H new ATOM 0 HB2 ALA A 13 8.875 -6.142 -6.610 1.00 0.00 H new ATOM 0 HB3 ALA A 13 9.525 -7.782 -6.846 1.00 0.00 H new ATOM 200 N VAL A 14 8.930 -9.838 -4.315 1.00 0.00 N ATOM 201 CA VAL A 14 8.653 -11.201 -3.859 1.00 0.00 C ATOM 202 C VAL A 14 8.255 -11.128 -2.380 1.00 0.00 C ATOM 203 O VAL A 14 9.057 -11.402 -1.489 1.00 0.00 O ATOM 204 CB VAL A 14 9.857 -12.138 -4.121 1.00 0.00 C ATOM 205 CG1 VAL A 14 9.532 -13.593 -3.753 1.00 0.00 C ATOM 206 CG2 VAL A 14 10.259 -12.124 -5.606 1.00 0.00 C ATOM 0 H VAL A 14 9.916 -9.590 -4.235 1.00 0.00 H new ATOM 0 HA VAL A 14 7.828 -11.636 -4.423 1.00 0.00 H new ATOM 0 HB VAL A 14 10.671 -11.766 -3.499 1.00 0.00 H new ATOM 0 HG11 VAL A 14 10.401 -14.221 -3.950 1.00 0.00 H new ATOM 0 HG12 VAL A 14 9.274 -13.652 -2.696 1.00 0.00 H new ATOM 0 HG13 VAL A 14 8.690 -13.940 -4.351 1.00 0.00 H new ATOM 0 HG21 VAL A 14 11.107 -12.791 -5.760 1.00 0.00 H new ATOM 0 HG22 VAL A 14 9.419 -12.460 -6.214 1.00 0.00 H new ATOM 0 HG23 VAL A 14 10.537 -11.111 -5.898 1.00 0.00 H new ATOM 216 N HIS A 15 6.998 -10.744 -2.131 1.00 0.00 N ATOM 217 CA HIS A 15 6.407 -10.605 -0.790 1.00 0.00 C ATOM 218 C HIS A 15 5.279 -11.639 -0.520 1.00 0.00 C ATOM 219 O HIS A 15 4.124 -11.267 -0.286 1.00 0.00 O ATOM 220 CB HIS A 15 6.017 -9.130 -0.554 1.00 0.00 C ATOM 221 CG HIS A 15 4.983 -8.559 -1.497 1.00 0.00 C ATOM 222 ND1 HIS A 15 3.628 -8.509 -1.274 1.00 0.00 N ATOM 223 CD2 HIS A 15 5.227 -7.913 -2.677 1.00 0.00 C ATOM 224 CE1 HIS A 15 3.065 -7.860 -2.307 1.00 0.00 C ATOM 225 NE2 HIS A 15 4.000 -7.482 -3.190 1.00 0.00 N ATOM 0 H HIS A 15 6.342 -10.514 -2.878 1.00 0.00 H new ATOM 0 HA HIS A 15 7.152 -10.857 -0.036 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.644 -9.032 0.465 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.918 -8.521 -0.623 1.00 0.00 H new ATOM 0 HD1 HIS A 15 3.137 -8.896 -0.468 1.00 0.00 H new ATOM 0 HD2 HIS A 15 6.195 -7.763 -3.132 1.00 0.00 H new ATOM 0 HE1 HIS A 15 2.007 -7.670 -2.411 1.00 0.00 H new ATOM 233 N PRO A 16 5.582 -12.957 -0.509 1.00 0.00 N ATOM 234 CA PRO A 16 4.582 -14.012 -0.329 1.00 0.00 C ATOM 235 C PRO A 16 3.913 -13.915 1.048 1.00 0.00 C ATOM 236 O PRO A 16 4.568 -13.632 2.056 1.00 0.00 O ATOM 237 CB PRO A 16 5.329 -15.335 -0.521 1.00 0.00 C ATOM 238 CG PRO A 16 6.760 -14.993 -0.114 1.00 0.00 C ATOM 239 CD PRO A 16 6.909 -13.553 -0.597 1.00 0.00 C ATOM 0 HA PRO A 16 3.768 -13.923 -1.049 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.912 -16.126 0.102 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.276 -15.681 -1.553 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.906 -15.076 0.963 1.00 0.00 H new ATOM 0 HG3 PRO A 16 7.485 -15.656 -0.586 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.623 -13.007 0.020 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.283 -13.522 -1.620 1.00 0.00 H new ATOM 247 N GLY A 17 2.583 -14.080 1.069 1.00 0.00 N ATOM 248 CA GLY A 17 1.720 -13.889 2.244 1.00 0.00 C ATOM 249 C GLY A 17 1.887 -12.543 2.966 1.00 0.00 C ATOM 250 O GLY A 17 1.352 -12.370 4.062 1.00 0.00 O ATOM 0 H GLY A 17 2.060 -14.360 0.239 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.681 -13.989 1.932 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.918 -14.691 2.955 1.00 0.00 H new ATOM 254 N SER A 18 2.595 -11.582 2.357 1.00 0.00 N ATOM 255 CA SER A 18 3.062 -10.345 2.978 1.00 0.00 C ATOM 256 C SER A 18 2.620 -9.104 2.191 1.00 0.00 C ATOM 257 O SER A 18 2.236 -9.197 1.018 1.00 0.00 O ATOM 258 CB SER A 18 4.594 -10.409 3.074 1.00 0.00 C ATOM 259 OG SER A 18 5.033 -11.615 3.679 1.00 0.00 O ATOM 0 H SER A 18 2.867 -11.653 1.377 1.00 0.00 H new ATOM 0 HA SER A 18 2.621 -10.255 3.970 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.025 -10.325 2.076 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.958 -9.559 3.651 1.00 0.00 H new ATOM 0 HG SER A 18 5.083 -12.321 3.002 1.00 0.00 H new ATOM 265 N PHE A 19 2.682 -7.939 2.841 1.00 0.00 N ATOM 266 CA PHE A 19 2.400 -6.621 2.266 1.00 0.00 C ATOM 267 C PHE A 19 3.659 -5.990 1.647 1.00 0.00 C ATOM 268 O PHE A 19 4.772 -6.272 2.087 1.00 0.00 O ATOM 269 CB PHE A 19 1.868 -5.725 3.401 1.00 0.00 C ATOM 270 CG PHE A 19 1.731 -4.247 3.071 1.00 0.00 C ATOM 271 CD1 PHE A 19 0.803 -3.820 2.105 1.00 0.00 C ATOM 272 CD2 PHE A 19 2.553 -3.295 3.709 1.00 0.00 C ATOM 273 CE1 PHE A 19 0.691 -2.458 1.779 1.00 0.00 C ATOM 274 CE2 PHE A 19 2.433 -1.929 3.391 1.00 0.00 C ATOM 275 CZ PHE A 19 1.499 -1.510 2.429 1.00 0.00 C ATOM 0 H PHE A 19 2.942 -7.886 3.826 1.00 0.00 H new ATOM 0 HA PHE A 19 1.667 -6.723 1.466 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.892 -6.101 3.708 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.532 -5.826 4.259 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.172 -4.544 1.610 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.277 -3.615 4.444 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.017 -2.139 1.028 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.060 -1.202 3.887 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.402 -0.461 2.190 1.00 0.00 H new ATOM 285 N ARG A 20 3.464 -5.086 0.676 1.00 0.00 N ATOM 286 CA ARG A 20 4.484 -4.197 0.116 1.00 0.00 C ATOM 287 C ARG A 20 3.827 -2.847 -0.225 1.00 0.00 C ATOM 288 O ARG A 20 2.803 -2.848 -0.912 1.00 0.00 O ATOM 289 CB ARG A 20 5.133 -4.835 -1.118 1.00 0.00 C ATOM 290 CG ARG A 20 6.306 -3.988 -1.633 1.00 0.00 C ATOM 291 CD ARG A 20 7.002 -4.669 -2.812 1.00 0.00 C ATOM 292 NE ARG A 20 8.267 -3.987 -3.126 1.00 0.00 N ATOM 293 CZ ARG A 20 8.649 -3.432 -4.264 1.00 0.00 C ATOM 294 NH1 ARG A 20 7.907 -3.490 -5.345 1.00 0.00 N ATOM 295 NH2 ARG A 20 9.794 -2.793 -4.320 1.00 0.00 N ATOM 0 H ARG A 20 2.550 -4.951 0.243 1.00 0.00 H new ATOM 0 HA ARG A 20 5.277 -4.031 0.845 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.486 -5.836 -0.869 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.389 -4.946 -1.906 1.00 0.00 H new ATOM 0 HG2 ARG A 20 5.943 -3.007 -1.939 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.023 -3.826 -0.828 1.00 0.00 H new ATOM 0 HD2 ARG A 20 7.195 -5.715 -2.573 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.349 -4.656 -3.684 1.00 0.00 H new ATOM 0 HE ARG A 20 8.941 -3.935 -2.362 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.009 -3.973 -5.322 1.00 0.00 H new ATOM 0 HH12 ARG A 20 8.228 -3.052 -6.208 1.00 0.00 H new ATOM 0 HH21 ARG A 20 10.382 -2.727 -3.489 1.00 0.00 H new ATOM 0 HH22 ARG A 20 10.095 -2.362 -5.194 1.00 0.00 H new ATOM 309 N PRO A 21 4.354 -1.709 0.266 1.00 0.00 N ATOM 310 CA PRO A 21 3.784 -0.398 -0.028 1.00 0.00 C ATOM 311 C PRO A 21 4.057 0.082 -1.465 1.00 0.00 C ATOM 312 O PRO A 21 4.798 -0.543 -2.221 1.00 0.00 O ATOM 313 CB PRO A 21 4.368 0.542 1.035 1.00 0.00 C ATOM 314 CG PRO A 21 5.688 -0.110 1.440 1.00 0.00 C ATOM 315 CD PRO A 21 5.457 -1.599 1.208 1.00 0.00 C ATOM 0 HA PRO A 21 2.695 -0.428 0.017 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.527 1.543 0.635 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.697 0.642 1.888 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.517 0.263 0.839 1.00 0.00 H new ATOM 0 HG3 PRO A 21 5.931 0.098 2.482 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.355 -2.072 0.810 1.00 0.00 H new ATOM 0 HD3 PRO A 21 5.218 -2.104 2.144 1.00 0.00 H new ATOM 323 N LYS A 22 3.452 1.221 -1.826 1.00 0.00 N ATOM 324 CA LYS A 22 3.642 1.961 -3.086 1.00 0.00 C ATOM 325 C LYS A 22 3.655 3.474 -2.811 1.00 0.00 C ATOM 326 O LYS A 22 2.975 3.929 -1.887 1.00 0.00 O ATOM 327 CB LYS A 22 2.524 1.629 -4.098 1.00 0.00 C ATOM 328 CG LYS A 22 2.306 0.138 -4.426 1.00 0.00 C ATOM 329 CD LYS A 22 1.227 -0.562 -3.575 1.00 0.00 C ATOM 330 CE LYS A 22 -0.195 -0.047 -3.839 1.00 0.00 C ATOM 331 NZ LYS A 22 -0.647 -0.326 -5.214 1.00 0.00 N ATOM 0 H LYS A 22 2.778 1.679 -1.213 1.00 0.00 H new ATOM 0 HA LYS A 22 4.598 1.659 -3.514 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.587 2.033 -3.715 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.741 2.154 -5.028 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.034 0.048 -5.478 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.251 -0.390 -4.295 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.259 -1.633 -3.773 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.464 -0.426 -2.520 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.883 -0.510 -3.132 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -0.229 1.028 -3.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.650 -0.068 -5.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.081 0.231 -5.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -0.530 -1.339 -5.419 1.00 0.00 H new ATOM 345 N CYS A 23 4.357 4.269 -3.628 1.00 0.00 N ATOM 346 CA CYS A 23 4.558 5.708 -3.392 1.00 0.00 C ATOM 347 C CYS A 23 4.290 6.553 -4.641 1.00 0.00 C ATOM 348 O CYS A 23 4.343 6.055 -5.764 1.00 0.00 O ATOM 349 CB CYS A 23 5.997 5.962 -2.894 1.00 0.00 C ATOM 350 SG CYS A 23 6.737 4.732 -1.783 1.00 0.00 S ATOM 0 H CYS A 23 4.806 3.931 -4.479 1.00 0.00 H new ATOM 0 HA CYS A 23 3.837 6.012 -2.633 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.642 6.056 -3.768 1.00 0.00 H new ATOM 0 HB3 CYS A 23 6.010 6.925 -2.384 1.00 0.00 H new ATOM 355 N ASP A 24 3.988 7.840 -4.434 1.00 0.00 N ATOM 356 CA ASP A 24 3.570 8.770 -5.477 1.00 0.00 C ATOM 357 C ASP A 24 4.698 9.682 -5.989 1.00 0.00 C ATOM 358 O ASP A 24 5.845 9.599 -5.557 1.00 0.00 O ATOM 359 CB ASP A 24 2.361 9.590 -4.992 1.00 0.00 C ATOM 360 CG ASP A 24 2.752 10.811 -4.161 1.00 0.00 C ATOM 361 OD1 ASP A 24 3.533 10.657 -3.199 1.00 0.00 O ATOM 362 OD2 ASP A 24 2.359 11.924 -4.574 1.00 0.00 O ATOM 0 H ASP A 24 4.030 8.270 -3.510 1.00 0.00 H new ATOM 0 HA ASP A 24 3.281 8.167 -6.338 1.00 0.00 H new ATOM 0 HB2 ASP A 24 1.783 9.917 -5.856 1.00 0.00 H new ATOM 0 HB3 ASP A 24 1.710 8.948 -4.398 1.00 0.00 H new ATOM 367 N GLU A 25 4.347 10.615 -6.882 1.00 0.00 N ATOM 368 CA GLU A 25 5.271 11.611 -7.435 1.00 0.00 C ATOM 369 C GLU A 25 5.901 12.545 -6.385 1.00 0.00 C ATOM 370 O GLU A 25 7.004 13.038 -6.593 1.00 0.00 O ATOM 371 CB GLU A 25 4.613 12.403 -8.585 1.00 0.00 C ATOM 372 CG GLU A 25 3.528 13.437 -8.207 1.00 0.00 C ATOM 373 CD GLU A 25 2.178 12.867 -7.747 1.00 0.00 C ATOM 374 OE1 GLU A 25 1.960 11.643 -7.906 1.00 0.00 O ATOM 375 OE2 GLU A 25 1.374 13.677 -7.237 1.00 0.00 O ATOM 0 H GLU A 25 3.398 10.700 -7.246 1.00 0.00 H new ATOM 0 HA GLU A 25 6.107 11.042 -7.841 1.00 0.00 H new ATOM 0 HB2 GLU A 25 5.401 12.925 -9.128 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.169 11.687 -9.277 1.00 0.00 H new ATOM 0 HG2 GLU A 25 3.921 14.071 -7.412 1.00 0.00 H new ATOM 0 HG3 GLU A 25 3.352 14.080 -9.070 1.00 0.00 H new ATOM 382 N ASN A 26 5.238 12.743 -5.238 1.00 0.00 N ATOM 383 CA ASN A 26 5.766 13.449 -4.067 1.00 0.00 C ATOM 384 C ASN A 26 6.576 12.526 -3.129 1.00 0.00 C ATOM 385 O ASN A 26 6.883 12.915 -2.001 1.00 0.00 O ATOM 386 CB ASN A 26 4.599 14.122 -3.317 1.00 0.00 C ATOM 387 CG ASN A 26 3.821 15.096 -4.188 1.00 0.00 C ATOM 388 OD1 ASN A 26 4.233 16.221 -4.414 1.00 0.00 O ATOM 389 ND2 ASN A 26 2.679 14.690 -4.703 1.00 0.00 N ATOM 0 H ASN A 26 4.287 12.404 -5.097 1.00 0.00 H new ATOM 0 HA ASN A 26 6.467 14.208 -4.415 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.921 13.354 -2.945 1.00 0.00 H new ATOM 0 HB3 ASN A 26 4.989 14.651 -2.448 1.00 0.00 H new ATOM 0 HD21 ASN A 26 2.134 15.318 -5.294 1.00 0.00 H new ATOM 0 HD22 ASN A 26 2.339 13.748 -4.511 1.00 0.00 H new ATOM 396 N GLY A 27 6.865 11.280 -3.535 1.00 0.00 N ATOM 397 CA GLY A 27 7.595 10.278 -2.753 1.00 0.00 C ATOM 398 C GLY A 27 6.866 9.787 -1.496 1.00 0.00 C ATOM 399 O GLY A 27 7.425 8.997 -0.740 1.00 0.00 O ATOM 0 H GLY A 27 6.585 10.933 -4.452 1.00 0.00 H new ATOM 0 HA2 GLY A 27 7.805 9.421 -3.393 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.556 10.698 -2.458 1.00 0.00 H new ATOM 403 N ASN A 28 5.638 10.247 -1.254 1.00 0.00 N ATOM 404 CA ASN A 28 4.802 9.883 -0.115 1.00 0.00 C ATOM 405 C ASN A 28 4.022 8.602 -0.452 1.00 0.00 C ATOM 406 O ASN A 28 4.032 8.161 -1.603 1.00 0.00 O ATOM 407 CB ASN A 28 3.882 11.079 0.193 1.00 0.00 C ATOM 408 CG ASN A 28 4.569 12.169 1.007 1.00 0.00 C ATOM 409 OD1 ASN A 28 4.215 12.417 2.148 1.00 0.00 O ATOM 410 ND2 ASN A 28 5.560 12.860 0.479 1.00 0.00 N ATOM 0 H ASN A 28 5.181 10.913 -1.876 1.00 0.00 H new ATOM 0 HA ASN A 28 5.394 9.669 0.775 1.00 0.00 H new ATOM 0 HB2 ASN A 28 3.524 11.505 -0.744 1.00 0.00 H new ATOM 0 HB3 ASN A 28 3.006 10.725 0.737 1.00 0.00 H new ATOM 0 HD21 ASN A 28 6.019 13.590 1.023 1.00 0.00 H new ATOM 0 HD22 ASN A 28 5.867 12.664 -0.474 1.00 0.00 H new ATOM 417 N TYR A 29 3.340 7.993 0.526 1.00 0.00 N ATOM 418 CA TYR A 29 2.536 6.797 0.259 1.00 0.00 C ATOM 419 C TYR A 29 1.446 7.118 -0.765 1.00 0.00 C ATOM 420 O TYR A 29 0.720 8.104 -0.615 1.00 0.00 O ATOM 421 CB TYR A 29 1.930 6.225 1.547 1.00 0.00 C ATOM 422 CG TYR A 29 2.941 5.572 2.470 1.00 0.00 C ATOM 423 CD1 TYR A 29 3.650 6.354 3.400 1.00 0.00 C ATOM 424 CD2 TYR A 29 3.178 4.184 2.398 1.00 0.00 C ATOM 425 CE1 TYR A 29 4.589 5.761 4.257 1.00 0.00 C ATOM 426 CE2 TYR A 29 4.122 3.582 3.255 1.00 0.00 C ATOM 427 CZ TYR A 29 4.828 4.375 4.186 1.00 0.00 C ATOM 428 OH TYR A 29 5.763 3.828 5.000 1.00 0.00 O ATOM 0 H TYR A 29 3.329 8.305 1.497 1.00 0.00 H new ATOM 0 HA TYR A 29 3.192 6.031 -0.154 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.427 7.027 2.086 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.168 5.491 1.283 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.470 7.418 3.454 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.635 3.581 1.685 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.128 6.367 4.970 1.00 0.00 H new ATOM 0 HE2 TYR A 29 4.304 2.519 3.200 1.00 0.00 H new ATOM 0 HH TYR A 29 6.085 2.989 4.610 1.00 0.00 H new ATOM 438 N LEU A 30 1.336 6.288 -1.812 1.00 0.00 N ATOM 439 CA LEU A 30 0.245 6.405 -2.777 1.00 0.00 C ATOM 440 C LEU A 30 -1.096 6.303 -2.020 1.00 0.00 C ATOM 441 O LEU A 30 -1.208 5.421 -1.166 1.00 0.00 O ATOM 442 CB LEU A 30 0.336 5.314 -3.867 1.00 0.00 C ATOM 443 CG LEU A 30 0.831 5.835 -5.228 1.00 0.00 C ATOM 444 CD1 LEU A 30 1.168 4.666 -6.152 1.00 0.00 C ATOM 445 CD2 LEU A 30 -0.196 6.725 -5.935 1.00 0.00 C ATOM 0 H LEU A 30 1.991 5.531 -2.008 1.00 0.00 H new ATOM 0 HA LEU A 30 0.317 7.369 -3.281 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.007 4.526 -3.524 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.647 4.861 -3.998 1.00 0.00 H new ATOM 0 HG LEU A 30 1.717 6.435 -5.019 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.517 5.049 -7.111 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.950 4.057 -5.698 1.00 0.00 H new ATOM 0 HD13 LEU A 30 0.278 4.056 -6.307 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.210 7.062 -6.889 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.110 6.158 -6.110 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.419 7.590 -5.310 1.00 0.00 H new ATOM 457 N PRO A 31 -2.123 7.126 -2.320 1.00 0.00 N ATOM 458 CA PRO A 31 -3.419 7.085 -1.636 1.00 0.00 C ATOM 459 C PRO A 31 -4.092 5.710 -1.533 1.00 0.00 C ATOM 460 O PRO A 31 -4.901 5.522 -0.630 1.00 0.00 O ATOM 461 CB PRO A 31 -4.305 8.062 -2.407 1.00 0.00 C ATOM 462 CG PRO A 31 -3.307 9.119 -2.859 1.00 0.00 C ATOM 463 CD PRO A 31 -2.084 8.276 -3.213 1.00 0.00 C ATOM 0 HA PRO A 31 -3.263 7.350 -0.590 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -4.800 7.582 -3.252 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -5.088 8.485 -1.777 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -3.673 9.685 -3.715 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -3.091 9.839 -2.070 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -2.114 7.962 -4.256 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -1.164 8.845 -3.078 1.00 0.00 H new ATOM 471 N LEU A 32 -3.753 4.760 -2.413 1.00 0.00 N ATOM 472 CA LEU A 32 -4.120 3.346 -2.358 1.00 0.00 C ATOM 473 C LEU A 32 -2.880 2.512 -1.988 1.00 0.00 C ATOM 474 O LEU A 32 -1.833 2.661 -2.620 1.00 0.00 O ATOM 475 CB LEU A 32 -4.656 2.938 -3.745 1.00 0.00 C ATOM 476 CG LEU A 32 -5.159 1.483 -3.830 1.00 0.00 C ATOM 477 CD1 LEU A 32 -6.547 1.312 -3.221 1.00 0.00 C ATOM 478 CD2 LEU A 32 -5.235 1.042 -5.294 1.00 0.00 C ATOM 0 H LEU A 32 -3.181 4.974 -3.230 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.887 3.172 -1.604 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.471 3.608 -4.018 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.866 3.080 -4.483 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.450 0.875 -3.268 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.856 0.270 -3.306 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.521 1.598 -2.170 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -7.258 1.945 -3.752 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.591 0.013 -5.346 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -5.923 1.692 -5.835 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.245 1.107 -5.745 1.00 0.00 H new ATOM 490 N GLN A 33 -3.012 1.597 -1.022 1.00 0.00 N ATOM 491 CA GLN A 33 -2.000 0.587 -0.685 1.00 0.00 C ATOM 492 C GLN A 33 -2.610 -0.812 -0.799 1.00 0.00 C ATOM 493 O GLN A 33 -3.799 -0.985 -0.533 1.00 0.00 O ATOM 494 CB GLN A 33 -1.468 0.814 0.737 1.00 0.00 C ATOM 495 CG GLN A 33 -0.763 2.159 0.930 1.00 0.00 C ATOM 496 CD GLN A 33 0.491 2.344 0.088 1.00 0.00 C ATOM 497 OE1 GLN A 33 1.449 1.594 0.178 1.00 0.00 O ATOM 498 NE2 GLN A 33 0.566 3.377 -0.716 1.00 0.00 N ATOM 0 H GLN A 33 -3.846 1.536 -0.438 1.00 0.00 H new ATOM 0 HA GLN A 33 -1.168 0.675 -1.384 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -2.298 0.746 1.440 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -0.773 0.012 0.986 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.465 2.959 0.694 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -0.498 2.268 1.982 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -0.226 4.014 -0.803 1.00 0.00 H new ATOM 0 HE22 GLN A 33 1.416 3.544 -1.254 1.00 0.00 H new ATOM 507 N CYS A 34 -1.799 -1.808 -1.182 1.00 0.00 N ATOM 508 CA CYS A 34 -2.288 -3.141 -1.529 1.00 0.00 C ATOM 509 C CYS A 34 -1.407 -4.282 -1.001 1.00 0.00 C ATOM 510 O CYS A 34 -0.266 -4.474 -1.415 1.00 0.00 O ATOM 511 CB CYS A 34 -2.481 -3.251 -3.045 1.00 0.00 C ATOM 512 SG CYS A 34 -3.815 -2.241 -3.752 1.00 0.00 S ATOM 0 H CYS A 34 -0.787 -1.708 -1.259 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.249 -3.260 -1.028 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.546 -2.974 -3.532 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.672 -4.295 -3.292 1.00 0.00 H new ATOM 517 N TYR A 35 -1.987 -5.098 -0.121 1.00 0.00 N ATOM 518 CA TYR A 35 -1.475 -6.379 0.358 1.00 0.00 C ATOM 519 C TYR A 35 -1.890 -7.437 -0.688 1.00 0.00 C ATOM 520 O TYR A 35 -2.669 -8.361 -0.441 1.00 0.00 O ATOM 521 CB TYR A 35 -2.019 -6.567 1.788 1.00 0.00 C ATOM 522 CG TYR A 35 -1.433 -7.630 2.703 1.00 0.00 C ATOM 523 CD1 TYR A 35 -0.865 -8.814 2.202 1.00 0.00 C ATOM 524 CD2 TYR A 35 -1.509 -7.442 4.100 1.00 0.00 C ATOM 525 CE1 TYR A 35 -0.413 -9.812 3.082 1.00 0.00 C ATOM 526 CE2 TYR A 35 -1.009 -8.418 4.984 1.00 0.00 C ATOM 527 CZ TYR A 35 -0.459 -9.613 4.475 1.00 0.00 C ATOM 528 OH TYR A 35 0.029 -10.558 5.323 1.00 0.00 O ATOM 0 H TYR A 35 -2.885 -4.865 0.303 1.00 0.00 H new ATOM 0 HA TYR A 35 -0.391 -6.457 0.444 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -1.916 -5.610 2.300 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -3.087 -6.770 1.702 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.775 -8.957 1.135 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -1.955 -6.541 4.495 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -0.027 -10.740 2.686 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -1.047 -8.252 6.050 1.00 0.00 H new ATOM 0 HH TYR A 35 0.107 -11.413 4.850 1.00 0.00 H new ATOM 538 N GLY A 36 -1.354 -7.258 -1.904 1.00 0.00 N ATOM 539 CA GLY A 36 -1.755 -7.983 -3.113 1.00 0.00 C ATOM 540 C GLY A 36 -1.525 -9.494 -3.065 1.00 0.00 C ATOM 541 O GLY A 36 -2.219 -10.228 -3.762 1.00 0.00 O ATOM 0 H GLY A 36 -0.608 -6.584 -2.076 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.813 -7.797 -3.296 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.208 -7.574 -3.962 1.00 0.00 H new ATOM 545 N SER A 37 -0.624 -9.976 -2.201 1.00 0.00 N ATOM 546 CA SER A 37 -0.362 -11.404 -1.969 1.00 0.00 C ATOM 547 C SER A 37 -1.573 -12.186 -1.420 1.00 0.00 C ATOM 548 O SER A 37 -1.583 -13.411 -1.504 1.00 0.00 O ATOM 549 CB SER A 37 0.848 -11.549 -1.044 1.00 0.00 C ATOM 550 OG SER A 37 0.554 -10.951 0.198 1.00 0.00 O ATOM 0 H SER A 37 -0.040 -9.368 -1.627 1.00 0.00 H new ATOM 0 HA SER A 37 -0.153 -11.851 -2.941 1.00 0.00 H new ATOM 0 HB2 SER A 37 1.091 -12.602 -0.906 1.00 0.00 H new ATOM 0 HB3 SER A 37 1.722 -11.076 -1.491 1.00 0.00 H new ATOM 0 HG SER A 37 1.079 -10.129 0.298 1.00 0.00 H new ATOM 556 N ILE A 38 -2.608 -11.492 -0.923 1.00 0.00 N ATOM 557 CA ILE A 38 -3.932 -12.014 -0.556 1.00 0.00 C ATOM 558 C ILE A 38 -5.065 -11.278 -1.306 1.00 0.00 C ATOM 559 O ILE A 38 -6.241 -11.462 -0.991 1.00 0.00 O ATOM 560 CB ILE A 38 -4.126 -11.961 0.976 1.00 0.00 C ATOM 561 CG1 ILE A 38 -3.809 -10.574 1.564 1.00 0.00 C ATOM 562 CG2 ILE A 38 -3.302 -13.056 1.661 1.00 0.00 C ATOM 563 CD1 ILE A 38 -4.194 -10.388 3.037 1.00 0.00 C ATOM 0 H ILE A 38 -2.538 -10.488 -0.756 1.00 0.00 H new ATOM 0 HA ILE A 38 -3.983 -13.058 -0.865 1.00 0.00 H new ATOM 0 HB ILE A 38 -5.182 -12.146 1.173 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -2.740 -10.387 1.458 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -4.325 -9.819 0.971 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -3.451 -13.003 2.739 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -3.622 -14.033 1.298 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -2.246 -12.912 1.434 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.931 -9.380 3.357 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -5.267 -10.537 3.154 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -3.658 -11.114 3.648 1.00 0.00 H new ATOM 575 N GLY A 39 -4.714 -10.433 -2.287 1.00 0.00 N ATOM 576 CA GLY A 39 -5.630 -9.620 -3.091 1.00 0.00 C ATOM 577 C GLY A 39 -6.140 -8.343 -2.410 1.00 0.00 C ATOM 578 O GLY A 39 -7.004 -7.673 -2.970 1.00 0.00 O ATOM 0 H GLY A 39 -3.739 -10.294 -2.551 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.126 -9.342 -4.017 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -6.488 -10.233 -3.366 1.00 0.00 H new ATOM 582 N TYR A 40 -5.655 -8.005 -1.209 1.00 0.00 N ATOM 583 CA TYR A 40 -6.217 -6.910 -0.413 1.00 0.00 C ATOM 584 C TYR A 40 -5.666 -5.532 -0.770 1.00 0.00 C ATOM 585 O TYR A 40 -4.498 -5.393 -1.119 1.00 0.00 O ATOM 586 CB TYR A 40 -5.999 -7.171 1.082 1.00 0.00 C ATOM 587 CG TYR A 40 -7.185 -7.834 1.745 1.00 0.00 C ATOM 588 CD1 TYR A 40 -7.312 -9.235 1.746 1.00 0.00 C ATOM 589 CD2 TYR A 40 -8.179 -7.035 2.339 1.00 0.00 C ATOM 590 CE1 TYR A 40 -8.400 -9.841 2.397 1.00 0.00 C ATOM 591 CE2 TYR A 40 -9.275 -7.633 2.983 1.00 0.00 C ATOM 592 CZ TYR A 40 -9.376 -9.039 3.026 1.00 0.00 C ATOM 593 OH TYR A 40 -10.442 -9.622 3.635 1.00 0.00 O ATOM 0 H TYR A 40 -4.868 -8.479 -0.766 1.00 0.00 H new ATOM 0 HA TYR A 40 -7.281 -6.893 -0.651 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -5.119 -7.801 1.211 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -5.791 -6.226 1.584 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -6.574 -9.845 1.247 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -8.099 -5.959 2.300 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -8.489 -10.917 2.416 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -10.036 -7.020 3.443 1.00 0.00 H new ATOM 0 HH TYR A 40 -11.018 -8.929 4.019 1.00 0.00 H new ATOM 603 N CYS A 41 -6.496 -4.506 -0.570 1.00 0.00 N ATOM 604 CA CYS A 41 -6.134 -3.097 -0.602 1.00 0.00 C ATOM 605 C CYS A 41 -6.921 -2.299 0.446 1.00 0.00 C ATOM 606 O CYS A 41 -7.951 -2.739 0.969 1.00 0.00 O ATOM 607 CB CYS A 41 -6.361 -2.489 -1.998 1.00 0.00 C ATOM 608 SG CYS A 41 -5.547 -3.285 -3.413 1.00 0.00 S ATOM 0 H CYS A 41 -7.486 -4.648 -0.372 1.00 0.00 H new ATOM 0 HA CYS A 41 -5.072 -3.035 -0.366 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.434 -2.482 -2.190 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.036 -1.449 -1.967 1.00 0.00 H new ATOM 613 N TRP A 42 -6.419 -1.100 0.725 1.00 0.00 N ATOM 614 CA TRP A 42 -7.065 -0.049 1.503 1.00 0.00 C ATOM 615 C TRP A 42 -6.563 1.310 1.006 1.00 0.00 C ATOM 616 O TRP A 42 -5.517 1.398 0.352 1.00 0.00 O ATOM 617 CB TRP A 42 -6.771 -0.240 2.993 1.00 0.00 C ATOM 618 CG TRP A 42 -5.323 -0.316 3.357 1.00 0.00 C ATOM 619 CD1 TRP A 42 -4.524 0.732 3.654 1.00 0.00 C ATOM 620 CD2 TRP A 42 -4.482 -1.502 3.429 1.00 0.00 C ATOM 621 NE1 TRP A 42 -3.250 0.271 3.934 1.00 0.00 N ATOM 622 CE2 TRP A 42 -3.164 -1.095 3.785 1.00 0.00 C ATOM 623 CE3 TRP A 42 -4.700 -2.879 3.225 1.00 0.00 C ATOM 624 CZ2 TRP A 42 -2.108 -2.004 3.921 1.00 0.00 C ATOM 625 CZ3 TRP A 42 -3.656 -3.807 3.383 1.00 0.00 C ATOM 626 CH2 TRP A 42 -2.362 -3.373 3.725 1.00 0.00 C ATOM 0 H TRP A 42 -5.496 -0.820 0.394 1.00 0.00 H new ATOM 0 HA TRP A 42 -8.146 -0.096 1.373 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -7.224 0.585 3.544 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -7.261 -1.154 3.328 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -4.831 1.767 3.670 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.472 0.868 4.215 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -5.683 -3.226 2.943 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -1.116 -1.660 4.172 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -3.848 -4.860 3.241 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -1.564 -4.092 3.837 1.00 0.00 H new ATOM 637 N CYS A 43 -7.276 2.385 1.349 1.00 0.00 N ATOM 638 CA CYS A 43 -6.746 3.731 1.124 1.00 0.00 C ATOM 639 C CYS A 43 -5.894 4.146 2.328 1.00 0.00 C ATOM 640 O CYS A 43 -6.141 3.699 3.449 1.00 0.00 O ATOM 641 CB CYS A 43 -7.849 4.772 0.885 1.00 0.00 C ATOM 642 SG CYS A 43 -8.926 4.509 -0.547 1.00 0.00 S ATOM 0 H CYS A 43 -8.202 2.353 1.775 1.00 0.00 H new ATOM 0 HA CYS A 43 -6.140 3.697 0.218 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -8.474 4.815 1.777 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.377 5.749 0.780 1.00 0.00 H new ATOM 647 N VAL A 44 -4.934 5.049 2.124 1.00 0.00 N ATOM 648 CA VAL A 44 -4.105 5.626 3.188 1.00 0.00 C ATOM 649 C VAL A 44 -3.982 7.140 3.047 1.00 0.00 C ATOM 650 O VAL A 44 -4.126 7.691 1.957 1.00 0.00 O ATOM 651 CB VAL A 44 -2.669 5.056 3.208 1.00 0.00 C ATOM 652 CG1 VAL A 44 -2.630 3.554 3.477 1.00 0.00 C ATOM 653 CG2 VAL A 44 -1.885 5.355 1.925 1.00 0.00 C ATOM 0 H VAL A 44 -4.705 5.408 1.197 1.00 0.00 H new ATOM 0 HA VAL A 44 -4.617 5.361 4.113 1.00 0.00 H new ATOM 0 HB VAL A 44 -2.186 5.573 4.037 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.595 3.211 3.479 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -3.083 3.346 4.446 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -3.184 3.030 2.698 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.885 4.928 2.002 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.402 4.916 1.072 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -1.810 6.434 1.788 1.00 0.00 H new ATOM 663 N PHE A 45 -3.663 7.803 4.156 1.00 0.00 N ATOM 664 CA PHE A 45 -3.197 9.187 4.148 1.00 0.00 C ATOM 665 C PHE A 45 -1.726 9.164 3.663 1.00 0.00 C ATOM 666 O PHE A 45 -1.070 8.126 3.786 1.00 0.00 O ATOM 667 CB PHE A 45 -3.356 9.758 5.563 1.00 0.00 C ATOM 668 CG PHE A 45 -4.812 9.942 5.961 1.00 0.00 C ATOM 669 CD1 PHE A 45 -5.556 11.005 5.415 1.00 0.00 C ATOM 670 CD2 PHE A 45 -5.436 9.038 6.844 1.00 0.00 C ATOM 671 CE1 PHE A 45 -6.913 11.164 5.750 1.00 0.00 C ATOM 672 CE2 PHE A 45 -6.791 9.201 7.183 1.00 0.00 C ATOM 673 CZ PHE A 45 -7.530 10.263 6.634 1.00 0.00 C ATOM 0 H PHE A 45 -3.721 7.394 5.089 1.00 0.00 H new ATOM 0 HA PHE A 45 -3.770 9.829 3.479 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.870 9.092 6.276 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -2.843 10.718 5.623 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -5.084 11.700 4.737 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -4.872 8.217 7.262 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -7.481 11.979 5.327 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -7.264 8.510 7.865 1.00 0.00 H new ATOM 0 HZ PHE A 45 -8.572 10.386 6.892 1.00 0.00 H new ATOM 683 N PRO A 46 -1.146 10.265 3.147 1.00 0.00 N ATOM 684 CA PRO A 46 0.166 10.226 2.479 1.00 0.00 C ATOM 685 C PRO A 46 1.346 9.822 3.386 1.00 0.00 C ATOM 686 O PRO A 46 2.407 9.454 2.884 1.00 0.00 O ATOM 687 CB PRO A 46 0.349 11.611 1.845 1.00 0.00 C ATOM 688 CG PRO A 46 -0.598 12.515 2.631 1.00 0.00 C ATOM 689 CD PRO A 46 -1.743 11.584 3.022 1.00 0.00 C ATOM 0 HA PRO A 46 0.174 9.433 1.732 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.381 11.952 1.925 1.00 0.00 H new ATOM 0 HB3 PRO A 46 0.098 11.599 0.784 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -0.110 12.940 3.508 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -0.950 13.350 2.025 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -2.201 11.898 3.960 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -2.528 11.589 2.266 1.00 0.00 H new ATOM 697 N ASN A 47 1.144 9.821 4.710 1.00 0.00 N ATOM 698 CA ASN A 47 2.033 9.285 5.737 1.00 0.00 C ATOM 699 C ASN A 47 1.967 7.748 5.927 1.00 0.00 C ATOM 700 O ASN A 47 2.777 7.204 6.678 1.00 0.00 O ATOM 701 CB ASN A 47 1.734 10.022 7.058 1.00 0.00 C ATOM 702 CG ASN A 47 0.290 9.869 7.523 1.00 0.00 C ATOM 703 OD1 ASN A 47 -0.277 8.785 7.548 1.00 0.00 O ATOM 704 ND2 ASN A 47 -0.366 10.952 7.885 1.00 0.00 N ATOM 0 H ASN A 47 0.298 10.222 5.114 1.00 0.00 H new ATOM 0 HA ASN A 47 3.055 9.462 5.403 1.00 0.00 H new ATOM 0 HB2 ASN A 47 2.400 9.645 7.834 1.00 0.00 H new ATOM 0 HB3 ASN A 47 1.957 11.082 6.933 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -1.339 10.883 8.183 1.00 0.00 H new ATOM 0 HD22 ASN A 47 0.099 11.860 7.867 1.00 0.00 H new ATOM 711 N GLY A 48 1.023 7.057 5.269 1.00 0.00 N ATOM 712 CA GLY A 48 0.828 5.604 5.313 1.00 0.00 C ATOM 713 C GLY A 48 -0.337 5.128 6.196 1.00 0.00 C ATOM 714 O GLY A 48 -0.602 3.929 6.245 1.00 0.00 O ATOM 0 H GLY A 48 0.345 7.520 4.664 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.664 5.244 4.297 1.00 0.00 H new ATOM 0 HA3 GLY A 48 1.747 5.140 5.671 1.00 0.00 H new ATOM 718 N THR A 49 -1.040 6.034 6.888 1.00 0.00 N ATOM 719 CA THR A 49 -2.120 5.694 7.832 1.00 0.00 C ATOM 720 C THR A 49 -3.371 5.241 7.081 1.00 0.00 C ATOM 721 O THR A 49 -3.953 6.028 6.339 1.00 0.00 O ATOM 722 CB THR A 49 -2.475 6.885 8.742 1.00 0.00 C ATOM 723 OG1 THR A 49 -1.320 7.365 9.383 1.00 0.00 O ATOM 724 CG2 THR A 49 -3.477 6.508 9.835 1.00 0.00 C ATOM 0 H THR A 49 -0.875 7.037 6.809 1.00 0.00 H new ATOM 0 HA THR A 49 -1.755 4.878 8.456 1.00 0.00 H new ATOM 0 HB THR A 49 -2.918 7.642 8.095 1.00 0.00 H new ATOM 0 HG1 THR A 49 -0.683 7.688 8.711 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.693 7.383 10.448 1.00 0.00 H new ATOM 0 HG22 THR A 49 -4.399 6.150 9.376 1.00 0.00 H new ATOM 0 HG23 THR A 49 -3.054 5.722 10.461 1.00 0.00 H new ATOM 732 N GLU A 50 -3.786 3.985 7.275 1.00 0.00 N ATOM 733 CA GLU A 50 -4.988 3.393 6.676 1.00 0.00 C ATOM 734 C GLU A 50 -6.282 4.158 7.005 1.00 0.00 C ATOM 735 O GLU A 50 -6.559 4.472 8.160 1.00 0.00 O ATOM 736 CB GLU A 50 -5.070 1.912 7.088 1.00 0.00 C ATOM 737 CG GLU A 50 -6.323 1.198 6.549 1.00 0.00 C ATOM 738 CD GLU A 50 -6.247 -0.334 6.605 1.00 0.00 C ATOM 739 OE1 GLU A 50 -5.242 -0.883 7.112 1.00 0.00 O ATOM 740 OE2 GLU A 50 -7.212 -0.973 6.131 1.00 0.00 O ATOM 0 H GLU A 50 -3.279 3.331 7.872 1.00 0.00 H new ATOM 0 HA GLU A 50 -4.896 3.468 5.592 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.182 1.393 6.729 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -5.061 1.844 8.176 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -7.190 1.529 7.121 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -6.486 1.505 5.516 1.00 0.00 H new ATOM 747 N VAL A 51 -7.093 4.397 5.969 1.00 0.00 N ATOM 748 CA VAL A 51 -8.444 4.962 6.026 1.00 0.00 C ATOM 749 C VAL A 51 -9.440 3.823 6.318 1.00 0.00 C ATOM 750 O VAL A 51 -9.614 2.945 5.457 1.00 0.00 O ATOM 751 CB VAL A 51 -8.800 5.659 4.696 1.00 0.00 C ATOM 752 CG1 VAL A 51 -10.200 6.286 4.750 1.00 0.00 C ATOM 753 CG2 VAL A 51 -7.802 6.774 4.347 1.00 0.00 C ATOM 0 H VAL A 51 -6.806 4.189 5.012 1.00 0.00 H new ATOM 0 HA VAL A 51 -8.494 5.710 6.817 1.00 0.00 H new ATOM 0 HB VAL A 51 -8.764 4.882 3.933 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -10.419 6.769 3.798 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -10.940 5.509 4.942 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -10.236 7.027 5.549 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -8.090 7.238 3.404 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -7.805 7.525 5.137 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -6.802 6.351 4.253 1.00 0.00 H new ATOM 763 N PRO A 52 -10.077 3.796 7.510 1.00 0.00 N ATOM 764 CA PRO A 52 -11.019 2.749 7.908 1.00 0.00 C ATOM 765 C PRO A 52 -12.125 2.474 6.884 1.00 0.00 C ATOM 766 O PRO A 52 -12.482 3.330 6.075 1.00 0.00 O ATOM 767 CB PRO A 52 -11.623 3.209 9.240 1.00 0.00 C ATOM 768 CG PRO A 52 -10.526 4.085 9.834 1.00 0.00 C ATOM 769 CD PRO A 52 -9.931 4.756 8.600 1.00 0.00 C ATOM 0 HA PRO A 52 -10.484 1.803 7.989 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -12.548 3.766 9.092 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -11.860 2.365 9.888 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -10.926 4.814 10.538 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -9.784 3.496 10.373 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -10.451 5.686 8.373 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -8.883 5.008 8.760 1.00 0.00 H new ATOM 777 N ASN A 53 -12.689 1.264 6.948 1.00 0.00 N ATOM 778 CA ASN A 53 -13.756 0.743 6.085 1.00 0.00 C ATOM 779 C ASN A 53 -13.436 0.678 4.575 1.00 0.00 C ATOM 780 O ASN A 53 -14.249 0.145 3.825 1.00 0.00 O ATOM 781 CB ASN A 53 -15.075 1.483 6.378 1.00 0.00 C ATOM 782 CG ASN A 53 -15.436 1.480 7.856 1.00 0.00 C ATOM 783 OD1 ASN A 53 -15.337 0.476 8.544 1.00 0.00 O ATOM 784 ND2 ASN A 53 -15.853 2.607 8.397 1.00 0.00 N ATOM 0 H ASN A 53 -12.396 0.580 7.646 1.00 0.00 H new ATOM 0 HA ASN A 53 -13.859 -0.309 6.349 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -14.994 2.513 6.030 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -15.881 1.018 5.811 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -16.092 2.639 9.388 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -15.937 3.447 7.825 1.00 0.00 H new ATOM 791 N THR A 54 -12.262 1.138 4.115 1.00 0.00 N ATOM 792 CA THR A 54 -11.812 0.908 2.732 1.00 0.00 C ATOM 793 C THR A 54 -11.318 -0.520 2.535 1.00 0.00 C ATOM 794 O THR A 54 -11.400 -1.035 1.425 1.00 0.00 O ATOM 795 CB THR A 54 -10.707 1.879 2.284 1.00 0.00 C ATOM 796 OG1 THR A 54 -9.551 1.813 3.101 1.00 0.00 O ATOM 797 CG2 THR A 54 -11.225 3.318 2.287 1.00 0.00 C ATOM 0 H THR A 54 -11.605 1.673 4.682 1.00 0.00 H new ATOM 0 HA THR A 54 -12.691 1.086 2.113 1.00 0.00 H new ATOM 0 HB THR A 54 -10.427 1.574 1.276 1.00 0.00 H new ATOM 0 HG1 THR A 54 -9.772 2.119 4.005 1.00 0.00 H new ATOM 0 HG21 THR A 54 -10.430 3.992 1.967 1.00 0.00 H new ATOM 0 HG22 THR A 54 -12.069 3.402 1.602 1.00 0.00 H new ATOM 0 HG23 THR A 54 -11.546 3.587 3.293 1.00 0.00 H new ATOM 805 N ARG A 55 -10.843 -1.159 3.613 1.00 0.00 N ATOM 806 CA ARG A 55 -10.214 -2.477 3.646 1.00 0.00 C ATOM 807 C ARG A 55 -11.018 -3.513 2.844 1.00 0.00 C ATOM 808 O ARG A 55 -12.085 -3.941 3.281 1.00 0.00 O ATOM 809 CB ARG A 55 -10.028 -2.892 5.120 1.00 0.00 C ATOM 810 CG ARG A 55 -9.464 -4.309 5.329 1.00 0.00 C ATOM 811 CD ARG A 55 -8.077 -4.539 4.724 1.00 0.00 C ATOM 812 NE ARG A 55 -7.022 -3.863 5.493 1.00 0.00 N ATOM 813 CZ ARG A 55 -5.911 -4.405 5.981 1.00 0.00 C ATOM 814 NH1 ARG A 55 -5.634 -5.678 5.817 1.00 0.00 N ATOM 815 NH2 ARG A 55 -5.046 -3.674 6.645 1.00 0.00 N ATOM 0 H ARG A 55 -10.893 -0.739 4.541 1.00 0.00 H new ATOM 0 HA ARG A 55 -9.238 -2.429 3.164 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -9.361 -2.177 5.602 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -10.991 -2.822 5.626 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -9.418 -4.513 6.399 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -10.158 -5.030 4.897 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -7.870 -5.609 4.687 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -8.065 -4.177 3.696 1.00 0.00 H new ATOM 0 HE ARG A 55 -7.158 -2.868 5.672 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -6.279 -6.278 5.304 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -4.773 -6.066 6.203 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -5.224 -2.680 6.791 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -4.196 -4.100 7.015 1.00 0.00 H new ATOM 829 N SER A 56 -10.519 -3.901 1.667 1.00 0.00 N ATOM 830 CA SER A 56 -11.240 -4.759 0.719 1.00 0.00 C ATOM 831 C SER A 56 -10.285 -5.649 -0.078 1.00 0.00 C ATOM 832 O SER A 56 -9.107 -5.327 -0.207 1.00 0.00 O ATOM 833 CB SER A 56 -12.038 -3.863 -0.237 1.00 0.00 C ATOM 834 OG SER A 56 -12.846 -4.659 -1.082 1.00 0.00 O ATOM 0 H SER A 56 -9.593 -3.626 1.341 1.00 0.00 H new ATOM 0 HA SER A 56 -11.907 -5.416 1.277 1.00 0.00 H new ATOM 0 HB2 SER A 56 -12.661 -3.173 0.332 1.00 0.00 H new ATOM 0 HB3 SER A 56 -11.357 -3.258 -0.835 1.00 0.00 H new ATOM 0 HG SER A 56 -13.354 -4.081 -1.689 1.00 0.00 H new ATOM 840 N ARG A 57 -10.790 -6.730 -0.687 1.00 0.00 N ATOM 841 CA ARG A 57 -10.041 -7.629 -1.577 1.00 0.00 C ATOM 842 C ARG A 57 -10.092 -7.197 -3.053 1.00 0.00 C ATOM 843 O ARG A 57 -10.170 -7.997 -3.982 1.00 0.00 O ATOM 844 CB ARG A 57 -10.443 -9.072 -1.321 1.00 0.00 C ATOM 845 CG ARG A 57 -9.253 -9.989 -1.638 1.00 0.00 C ATOM 846 CD ARG A 57 -9.700 -11.439 -1.696 1.00 0.00 C ATOM 847 NE ARG A 57 -10.201 -11.911 -0.398 1.00 0.00 N ATOM 848 CZ ARG A 57 -9.526 -12.609 0.505 1.00 0.00 C ATOM 849 NH1 ARG A 57 -8.227 -12.798 0.422 1.00 0.00 N ATOM 850 NH2 ARG A 57 -10.155 -13.133 1.533 1.00 0.00 N ATOM 0 H ARG A 57 -11.763 -7.013 -0.570 1.00 0.00 H new ATOM 0 HA ARG A 57 -8.981 -7.554 -1.334 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -10.749 -9.198 -0.282 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -11.299 -9.339 -1.940 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -8.808 -9.701 -2.590 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -8.482 -9.870 -0.877 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -10.481 -11.548 -2.448 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -8.865 -12.064 -2.012 1.00 0.00 H new ATOM 0 HE ARG A 57 -11.167 -11.678 -0.168 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -7.703 -12.401 -0.358 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -7.744 -13.341 1.137 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -11.161 -13.003 1.636 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -9.637 -13.670 2.228 1.00 0.00 H new ATOM 864 N GLY A 58 -10.076 -5.882 -3.231 1.00 0.00 N ATOM 865 CA GLY A 58 -9.964 -5.168 -4.499 1.00 0.00 C ATOM 866 C GLY A 58 -9.653 -3.681 -4.301 1.00 0.00 C ATOM 867 O GLY A 58 -9.691 -3.170 -3.180 1.00 0.00 O ATOM 0 H GLY A 58 -10.146 -5.242 -2.440 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -9.179 -5.624 -5.103 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -10.895 -5.272 -5.056 1.00 0.00 H new ATOM 871 N HIS A 59 -9.345 -2.996 -5.407 1.00 0.00 N ATOM 872 CA HIS A 59 -9.018 -1.567 -5.449 1.00 0.00 C ATOM 873 C HIS A 59 -10.224 -0.666 -5.109 1.00 0.00 C ATOM 874 O HIS A 59 -11.373 -1.108 -5.108 1.00 0.00 O ATOM 875 CB HIS A 59 -8.493 -1.213 -6.853 1.00 0.00 C ATOM 876 CG HIS A 59 -7.468 -2.169 -7.418 1.00 0.00 C ATOM 877 ND1 HIS A 59 -7.588 -2.870 -8.599 1.00 0.00 N ATOM 878 CD2 HIS A 59 -6.261 -2.495 -6.865 1.00 0.00 C ATOM 879 CE1 HIS A 59 -6.469 -3.602 -8.749 1.00 0.00 C ATOM 880 NE2 HIS A 59 -5.635 -3.407 -7.718 1.00 0.00 N ATOM 0 H HIS A 59 -9.315 -3.435 -6.327 1.00 0.00 H new ATOM 0 HA HIS A 59 -8.258 -1.383 -4.690 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -9.339 -1.166 -7.538 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -8.055 -0.215 -6.819 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -5.863 -2.116 -5.936 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -6.270 -4.256 -9.585 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -4.721 -3.840 -7.583 1.00 0.00 H new ATOM 888 N HIS A 60 -9.959 0.627 -4.879 1.00 0.00 N ATOM 889 CA HIS A 60 -10.976 1.662 -4.653 1.00 0.00 C ATOM 890 C HIS A 60 -10.437 3.056 -5.027 1.00 0.00 C ATOM 891 O HIS A 60 -9.236 3.248 -5.229 1.00 0.00 O ATOM 892 CB HIS A 60 -11.533 1.593 -3.212 1.00 0.00 C ATOM 893 CG HIS A 60 -10.679 0.837 -2.226 1.00 0.00 C ATOM 894 ND1 HIS A 60 -10.932 -0.417 -1.724 1.00 0.00 N ATOM 895 CD2 HIS A 60 -9.453 1.216 -1.766 1.00 0.00 C ATOM 896 CE1 HIS A 60 -9.880 -0.762 -0.962 1.00 0.00 C ATOM 897 NE2 HIS A 60 -8.952 0.200 -0.968 1.00 0.00 N ATOM 0 H HIS A 60 -9.007 0.991 -4.844 1.00 0.00 H new ATOM 0 HA HIS A 60 -11.820 1.470 -5.315 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -11.670 2.610 -2.844 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -12.519 1.130 -3.243 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -11.764 -0.981 -1.898 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -8.957 2.150 -1.986 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -9.796 -1.691 -0.418 1.00 0.00 H new ATOM 905 N ASN A 61 -11.339 4.038 -5.125 1.00 0.00 N ATOM 906 CA ASN A 61 -11.125 5.366 -5.681 1.00 0.00 C ATOM 907 C ASN A 61 -10.522 6.321 -4.646 1.00 0.00 C ATOM 908 O ASN A 61 -11.129 7.325 -4.276 1.00 0.00 O ATOM 909 CB ASN A 61 -12.463 5.880 -6.253 1.00 0.00 C ATOM 910 CG ASN A 61 -13.049 4.948 -7.302 1.00 0.00 C ATOM 911 OD1 ASN A 61 -13.674 3.948 -6.986 1.00 0.00 O ATOM 912 ND2 ASN A 61 -12.855 5.234 -8.573 1.00 0.00 N ATOM 0 H ASN A 61 -12.296 3.912 -4.796 1.00 0.00 H new ATOM 0 HA ASN A 61 -10.395 5.314 -6.489 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -13.179 6.001 -5.440 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -12.311 6.866 -6.693 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -13.227 4.619 -9.297 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -12.332 6.070 -8.834 1.00 0.00 H new ATOM 919 N CYS A 62 -9.325 5.990 -4.155 1.00 0.00 N ATOM 920 CA CYS A 62 -8.641 6.823 -3.173 1.00 0.00 C ATOM 921 C CYS A 62 -8.276 8.205 -3.759 1.00 0.00 C ATOM 922 O CYS A 62 -8.188 8.368 -4.980 1.00 0.00 O ATOM 923 CB CYS A 62 -7.387 6.099 -2.677 1.00 0.00 C ATOM 924 SG CYS A 62 -7.643 4.400 -2.124 1.00 0.00 S ATOM 0 H CYS A 62 -8.813 5.150 -4.424 1.00 0.00 H new ATOM 0 HA CYS A 62 -9.316 6.995 -2.334 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.649 6.095 -3.479 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -6.959 6.671 -1.853 1.00 0.00 H new