USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 447 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 24 TYR OH : rot 180:sc= -0.803 USER MOD Set 1.2: A 26 LYS NZ :NH3+ -130:sc= 1.7 (180deg=-0.155) USER MOD Single : A 1 LEU N :NH3+ 155:sc= 0.00436 (180deg=-0.0282) USER MOD Single : A 4 HIS : no HE2:sc= -1.17 K(o=-1.2,f=-5.5!) USER MOD Single : A 5 ASN : amide:sc= -2.65 X(o=-2.7,f=-2.4) USER MOD Single : A 6 GLN : amide:sc= -0.343 K(o=-0.34,f=-3.3!) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -50:sc= 0.178 USER MOD Single : A 10 GLN : amide:sc= -0.289 K(o=-0.29,f=-2.9!) USER MOD Single : A 13 THR OG1 : rot 180:sc= -1.14 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= -1.03 USER MOD Single : A 18 SER OG : rot 180:sc= -0.619 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.356 K(o=-0.36,f=-1.3) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 HIS : no HD1:sc= -1.95 K(o=-2,f=-3) USER MOD Single : A 34 THR OG1 : rot 6:sc= 1.14 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= -0.507 X(o=-0.51,f=-0.31) USER MOD Single : A 52 ASN :FLIP amide:sc= -0.928 F(o=-2.4,f=-0.93) USER MOD Single : A 56 THR OG1 : rot 180:sc= -1.15 USER MOD Single : A 60 ASN : amide:sc= -1.88 K(o=-1.9,f=-5.6!) USER MOD Single : A 61 ASN :FLIP amide:sc= -0.538 F(o=-2.1!,f=-0.54) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 4.810 14.840 -2.433 1.00 0.00 N ATOM 2 CA LEU A 1 3.679 14.161 -3.118 1.00 0.00 C ATOM 3 C LEU A 1 2.613 13.719 -2.122 1.00 0.00 C ATOM 4 O LEU A 1 2.736 13.954 -0.920 1.00 0.00 O ATOM 5 CB LEU A 1 4.225 12.951 -3.875 1.00 0.00 C ATOM 6 CG LEU A 1 4.780 11.849 -2.980 1.00 0.00 C ATOM 7 CD1 LEU A 1 4.272 10.485 -3.425 1.00 0.00 C ATOM 8 CD2 LEU A 1 6.301 11.883 -2.974 1.00 0.00 C ATOM 0 H1 LEU A 1 5.670 14.752 -3.012 1.00 0.00 H new ATOM 0 H2 LEU A 1 4.582 15.846 -2.301 1.00 0.00 H new ATOM 0 H3 LEU A 1 4.971 14.397 -1.506 1.00 0.00 H new ATOM 0 HA LEU A 1 3.210 14.860 -3.810 1.00 0.00 H new ATOM 0 HB2 LEU A 1 3.430 12.535 -4.493 1.00 0.00 H new ATOM 0 HB3 LEU A 1 5.012 13.285 -4.551 1.00 0.00 H new ATOM 0 HG LEU A 1 4.429 12.024 -1.963 1.00 0.00 H new ATOM 0 HD11 LEU A 1 4.681 9.714 -2.772 1.00 0.00 H new ATOM 0 HD12 LEU A 1 3.183 10.467 -3.371 1.00 0.00 H new ATOM 0 HD13 LEU A 1 4.587 10.296 -4.451 1.00 0.00 H new ATOM 0 HD21 LEU A 1 6.680 11.090 -2.330 1.00 0.00 H new ATOM 0 HD22 LEU A 1 6.672 11.736 -3.988 1.00 0.00 H new ATOM 0 HD23 LEU A 1 6.642 12.848 -2.599 1.00 0.00 H new ATOM 22 N GLU A 2 1.567 13.076 -2.631 1.00 0.00 N ATOM 23 CA GLU A 2 0.477 12.599 -1.787 1.00 0.00 C ATOM 24 C GLU A 2 0.042 11.197 -2.204 1.00 0.00 C ATOM 25 O GLU A 2 -0.445 10.995 -3.316 1.00 0.00 O ATOM 26 CB GLU A 2 -0.713 13.556 -1.863 1.00 0.00 C ATOM 27 CG GLU A 2 -0.384 14.977 -1.433 1.00 0.00 C ATOM 28 CD GLU A 2 -0.837 16.013 -2.442 1.00 0.00 C ATOM 29 OE1 GLU A 2 -0.093 16.262 -3.414 1.00 0.00 O ATOM 30 OE2 GLU A 2 -1.938 16.576 -2.262 1.00 0.00 O ATOM 0 H GLU A 2 1.451 12.873 -3.624 1.00 0.00 H new ATOM 0 HA GLU A 2 0.837 12.560 -0.759 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -1.089 13.573 -2.886 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -1.517 13.173 -1.234 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -0.857 15.180 -0.472 1.00 0.00 H new ATOM 0 HG3 GLU A 2 0.692 15.067 -1.284 1.00 0.00 H new ATOM 37 N CYS A 3 0.219 10.233 -1.307 1.00 0.00 N ATOM 38 CA CYS A 3 -0.155 8.856 -1.581 1.00 0.00 C ATOM 39 C CYS A 3 -1.657 8.655 -1.398 1.00 0.00 C ATOM 40 O CYS A 3 -2.422 9.619 -1.368 1.00 0.00 O ATOM 41 CB CYS A 3 0.620 7.914 -0.661 1.00 0.00 C ATOM 42 SG CYS A 3 2.386 8.327 -0.481 1.00 0.00 S ATOM 0 H CYS A 3 0.621 10.384 -0.382 1.00 0.00 H new ATOM 0 HA CYS A 3 0.095 8.629 -2.617 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.154 7.923 0.325 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.534 6.898 -1.045 1.00 0.00 H new ATOM 47 N HIS A 4 -2.075 7.398 -1.282 1.00 0.00 N ATOM 48 CA HIS A 4 -3.488 7.075 -1.110 1.00 0.00 C ATOM 49 C HIS A 4 -3.743 6.435 0.251 1.00 0.00 C ATOM 50 O HIS A 4 -4.759 6.700 0.892 1.00 0.00 O ATOM 51 CB HIS A 4 -3.951 6.142 -2.227 1.00 0.00 C ATOM 52 CG HIS A 4 -4.140 6.834 -3.541 1.00 0.00 C ATOM 53 ND1 HIS A 4 -5.098 7.805 -3.747 1.00 0.00 N ATOM 54 CD2 HIS A 4 -3.487 6.695 -4.719 1.00 0.00 C ATOM 55 CE1 HIS A 4 -5.026 8.233 -4.994 1.00 0.00 C ATOM 56 NE2 HIS A 4 -4.057 7.577 -5.605 1.00 0.00 N ATOM 0 H HIS A 4 -1.456 6.587 -1.304 1.00 0.00 H new ATOM 0 HA HIS A 4 -4.059 8.002 -1.159 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -3.221 5.342 -2.348 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -4.890 5.674 -1.933 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -5.759 8.140 -3.046 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -2.671 6.018 -4.924 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.653 8.991 -5.439 1.00 0.00 H new ATOM 65 N ASN A 5 -2.809 5.594 0.686 1.00 0.00 N ATOM 66 CA ASN A 5 -2.912 4.908 1.975 1.00 0.00 C ATOM 67 C ASN A 5 -4.322 4.370 2.228 1.00 0.00 C ATOM 68 O ASN A 5 -4.871 4.529 3.318 1.00 0.00 O ATOM 69 CB ASN A 5 -2.500 5.849 3.110 1.00 0.00 C ATOM 70 CG ASN A 5 -3.357 7.099 3.169 1.00 0.00 C ATOM 71 OD1 ASN A 5 -4.532 7.043 3.530 1.00 0.00 O ATOM 72 ND2 ASN A 5 -2.770 8.235 2.812 1.00 0.00 N ATOM 0 H ASN A 5 -1.964 5.368 0.161 1.00 0.00 H new ATOM 0 HA ASN A 5 -2.234 4.055 1.944 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -2.570 5.319 4.060 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -1.456 6.134 2.980 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -3.296 9.109 2.830 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -1.793 8.234 2.519 1.00 0.00 H new ATOM 79 N GLN A 6 -4.896 3.723 1.218 1.00 0.00 N ATOM 80 CA GLN A 6 -6.235 3.151 1.338 1.00 0.00 C ATOM 81 C GLN A 6 -6.203 1.651 1.063 1.00 0.00 C ATOM 82 O GLN A 6 -6.349 1.215 -0.080 1.00 0.00 O ATOM 83 CB GLN A 6 -7.205 3.838 0.372 1.00 0.00 C ATOM 84 CG GLN A 6 -6.743 3.807 -1.074 1.00 0.00 C ATOM 85 CD GLN A 6 -7.756 3.173 -2.009 1.00 0.00 C ATOM 86 OE1 GLN A 6 -8.773 2.636 -1.571 1.00 0.00 O ATOM 87 NE2 GLN A 6 -7.478 3.234 -3.307 1.00 0.00 N ATOM 0 H GLN A 6 -4.457 3.581 0.308 1.00 0.00 H new ATOM 0 HA GLN A 6 -6.582 3.315 2.358 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -8.180 3.356 0.444 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -7.339 4.875 0.680 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -6.539 4.825 -1.406 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.804 3.256 -1.138 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -6.622 3.690 -3.624 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -8.120 2.825 -3.986 1.00 0.00 H new ATOM 96 N GLN A 7 -6.002 0.866 2.117 1.00 0.00 N ATOM 97 CA GLN A 7 -5.941 -0.583 1.994 1.00 0.00 C ATOM 98 C GLN A 7 -7.340 -1.184 1.906 1.00 0.00 C ATOM 99 O GLN A 7 -8.317 -0.574 2.339 1.00 0.00 O ATOM 100 CB GLN A 7 -5.193 -1.177 3.187 1.00 0.00 C ATOM 101 CG GLN A 7 -5.619 -0.599 4.527 1.00 0.00 C ATOM 102 CD GLN A 7 -5.204 -1.471 5.696 1.00 0.00 C ATOM 103 OE1 GLN A 7 -4.055 -1.901 5.787 1.00 0.00 O ATOM 104 NE2 GLN A 7 -6.141 -1.735 6.599 1.00 0.00 N ATOM 0 H GLN A 7 -5.878 1.213 3.068 1.00 0.00 H new ATOM 0 HA GLN A 7 -5.407 -0.825 1.075 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.349 -2.256 3.201 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.124 -1.011 3.053 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.183 0.393 4.646 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -6.702 -0.475 4.537 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.081 -1.357 6.484 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.920 -2.316 7.408 1.00 0.00 H new ATOM 113 N SER A 8 -7.428 -2.385 1.342 1.00 0.00 N ATOM 114 CA SER A 8 -8.708 -3.069 1.199 1.00 0.00 C ATOM 115 C SER A 8 -9.668 -2.248 0.342 1.00 0.00 C ATOM 116 O SER A 8 -9.267 -1.276 -0.296 1.00 0.00 O ATOM 117 CB SER A 8 -9.324 -3.332 2.577 1.00 0.00 C ATOM 118 OG SER A 8 -9.264 -4.709 2.906 1.00 0.00 O ATOM 0 H SER A 8 -6.629 -2.904 0.977 1.00 0.00 H new ATOM 0 HA SER A 8 -8.533 -4.023 0.701 1.00 0.00 H new ATOM 0 HB2 SER A 8 -8.795 -2.751 3.332 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.361 -2.997 2.585 1.00 0.00 H new ATOM 0 HG SER A 8 -9.661 -4.852 3.790 1.00 0.00 H new ATOM 124 N SER A 9 -10.935 -2.646 0.335 1.00 0.00 N ATOM 125 CA SER A 9 -11.950 -1.945 -0.444 1.00 0.00 C ATOM 126 C SER A 9 -12.698 -0.929 0.416 1.00 0.00 C ATOM 127 O SER A 9 -13.829 -0.555 0.106 1.00 0.00 O ATOM 128 CB SER A 9 -12.940 -2.945 -1.047 1.00 0.00 C ATOM 129 OG SER A 9 -13.665 -2.363 -2.117 1.00 0.00 O ATOM 0 H SER A 9 -11.284 -3.449 0.859 1.00 0.00 H new ATOM 0 HA SER A 9 -11.446 -1.409 -1.248 1.00 0.00 H new ATOM 0 HB2 SER A 9 -12.402 -3.824 -1.403 1.00 0.00 H new ATOM 0 HB3 SER A 9 -13.632 -3.285 -0.277 1.00 0.00 H new ATOM 0 HG SER A 9 -14.036 -1.502 -1.831 1.00 0.00 H new ATOM 135 N GLN A 10 -12.060 -0.483 1.495 1.00 0.00 N ATOM 136 CA GLN A 10 -12.668 0.491 2.393 1.00 0.00 C ATOM 137 C GLN A 10 -12.702 1.875 1.754 1.00 0.00 C ATOM 138 O GLN A 10 -12.306 2.045 0.601 1.00 0.00 O ATOM 139 CB GLN A 10 -11.900 0.544 3.712 1.00 0.00 C ATOM 140 CG GLN A 10 -12.409 -0.443 4.744 1.00 0.00 C ATOM 141 CD GLN A 10 -13.195 0.225 5.856 1.00 0.00 C ATOM 142 OE1 GLN A 10 -13.492 1.418 5.791 1.00 0.00 O ATOM 143 NE2 GLN A 10 -13.536 -0.544 6.883 1.00 0.00 N ATOM 0 H GLN A 10 -11.123 -0.781 1.767 1.00 0.00 H new ATOM 0 HA GLN A 10 -13.693 0.178 2.589 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -10.846 0.345 3.519 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -11.964 1.552 4.121 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -13.040 -1.183 4.252 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -11.564 -0.980 5.174 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -13.268 -1.528 6.894 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -14.066 -0.151 7.661 1.00 0.00 H new ATOM 152 N ALA A 11 -13.176 2.860 2.510 1.00 0.00 N ATOM 153 CA ALA A 11 -13.263 4.231 2.019 1.00 0.00 C ATOM 154 C ALA A 11 -11.902 4.732 1.534 1.00 0.00 C ATOM 155 O ALA A 11 -11.008 4.995 2.338 1.00 0.00 O ATOM 156 CB ALA A 11 -13.803 5.145 3.108 1.00 0.00 C ATOM 0 H ALA A 11 -13.506 2.734 3.467 1.00 0.00 H new ATOM 0 HA ALA A 11 -13.948 4.244 1.171 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -13.863 6.165 2.730 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -14.796 4.809 3.406 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -13.137 5.117 3.970 1.00 0.00 H new ATOM 162 N PRO A 12 -11.724 4.871 0.206 1.00 0.00 N ATOM 163 CA PRO A 12 -10.464 5.342 -0.382 1.00 0.00 C ATOM 164 C PRO A 12 -9.912 6.582 0.314 1.00 0.00 C ATOM 165 O PRO A 12 -10.565 7.162 1.182 1.00 0.00 O ATOM 166 CB PRO A 12 -10.865 5.666 -1.817 1.00 0.00 C ATOM 167 CG PRO A 12 -11.936 4.682 -2.107 1.00 0.00 C ATOM 168 CD PRO A 12 -12.732 4.580 -0.835 1.00 0.00 C ATOM 0 HA PRO A 12 -9.668 4.603 -0.294 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.225 6.691 -1.912 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.025 5.559 -2.503 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -12.560 5.013 -2.937 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.517 3.716 -2.388 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -13.554 5.296 -0.814 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.169 3.589 -0.709 1.00 0.00 H new ATOM 176 N THR A 13 -8.706 6.983 -0.075 1.00 0.00 N ATOM 177 CA THR A 13 -8.063 8.157 0.507 1.00 0.00 C ATOM 178 C THR A 13 -7.007 8.717 -0.441 1.00 0.00 C ATOM 179 O THR A 13 -6.279 7.965 -1.089 1.00 0.00 O ATOM 180 CB THR A 13 -7.429 7.810 1.858 1.00 0.00 C ATOM 181 OG1 THR A 13 -7.691 6.463 2.209 1.00 0.00 O ATOM 182 CG2 THR A 13 -7.922 8.684 2.990 1.00 0.00 C ATOM 0 H THR A 13 -8.153 6.512 -0.791 1.00 0.00 H new ATOM 0 HA THR A 13 -8.827 8.919 0.666 1.00 0.00 H new ATOM 0 HB THR A 13 -6.360 7.980 1.726 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.276 6.264 3.074 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.434 8.386 3.918 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.686 9.726 2.774 1.00 0.00 H new ATOM 0 HG23 THR A 13 -9.001 8.570 3.094 1.00 0.00 H new ATOM 190 N THR A 14 -6.932 10.042 -0.522 1.00 0.00 N ATOM 191 CA THR A 14 -5.967 10.703 -1.397 1.00 0.00 C ATOM 192 C THR A 14 -5.054 11.646 -0.615 1.00 0.00 C ATOM 193 O THR A 14 -4.166 12.276 -1.189 1.00 0.00 O ATOM 194 CB THR A 14 -6.700 11.483 -2.486 1.00 0.00 C ATOM 195 OG1 THR A 14 -7.709 10.687 -3.082 1.00 0.00 O ATOM 196 CG2 THR A 14 -5.788 11.972 -3.590 1.00 0.00 C ATOM 0 H THR A 14 -7.527 10.680 0.007 1.00 0.00 H new ATOM 0 HA THR A 14 -5.346 9.931 -1.852 1.00 0.00 H new ATOM 0 HB THR A 14 -7.128 12.349 -1.981 1.00 0.00 H new ATOM 0 HG1 THR A 14 -8.168 11.206 -3.776 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.373 12.518 -4.330 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.029 12.631 -3.169 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.304 11.119 -4.067 1.00 0.00 H new ATOM 204 N LYS A 15 -5.276 11.746 0.691 1.00 0.00 N ATOM 205 CA LYS A 15 -4.471 12.619 1.538 1.00 0.00 C ATOM 206 C LYS A 15 -3.135 11.966 1.883 1.00 0.00 C ATOM 207 O LYS A 15 -3.002 10.743 1.845 1.00 0.00 O ATOM 208 CB LYS A 15 -5.231 12.959 2.821 1.00 0.00 C ATOM 209 CG LYS A 15 -4.755 14.239 3.490 1.00 0.00 C ATOM 210 CD LYS A 15 -5.787 14.772 4.474 1.00 0.00 C ATOM 211 CE LYS A 15 -6.227 16.183 4.112 1.00 0.00 C ATOM 212 NZ LYS A 15 -7.536 16.191 3.402 1.00 0.00 N ATOM 0 H LYS A 15 -6.006 11.234 1.186 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.273 13.537 0.985 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -6.292 13.052 2.591 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.129 12.132 3.524 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.817 14.051 4.012 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.551 14.994 2.730 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.654 14.112 4.487 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.368 14.767 5.480 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.302 16.784 5.018 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.469 16.649 3.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.801 17.170 3.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.458 15.639 2.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.265 15.769 4.013 1.00 0.00 H new ATOM 226 N THR A 16 -2.148 12.792 2.216 1.00 0.00 N ATOM 227 CA THR A 16 -0.819 12.299 2.564 1.00 0.00 C ATOM 228 C THR A 16 -0.781 11.796 4.004 1.00 0.00 C ATOM 229 O THR A 16 -1.809 11.735 4.678 1.00 0.00 O ATOM 230 CB THR A 16 0.223 13.402 2.369 1.00 0.00 C ATOM 231 OG1 THR A 16 -0.280 14.428 1.533 1.00 0.00 O ATOM 232 CG2 THR A 16 1.515 12.903 1.759 1.00 0.00 C ATOM 0 H THR A 16 -2.243 13.807 2.252 1.00 0.00 H new ATOM 0 HA THR A 16 -0.585 11.465 1.903 1.00 0.00 H new ATOM 0 HB THR A 16 0.434 13.779 3.370 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.401 15.124 1.423 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.210 13.735 1.648 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.956 12.146 2.408 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.311 12.467 0.781 1.00 0.00 H new ATOM 240 N CYS A 17 0.412 11.439 4.467 1.00 0.00 N ATOM 241 CA CYS A 17 0.588 10.943 5.827 1.00 0.00 C ATOM 242 C CYS A 17 0.979 12.074 6.772 1.00 0.00 C ATOM 243 O CYS A 17 0.999 13.242 6.383 1.00 0.00 O ATOM 244 CB CYS A 17 1.655 9.847 5.857 1.00 0.00 C ATOM 245 SG CYS A 17 1.381 8.510 4.650 1.00 0.00 S ATOM 0 H CYS A 17 1.272 11.484 3.920 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.362 10.526 6.161 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.629 10.298 5.669 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.691 9.417 6.858 1.00 0.00 H new ATOM 250 N SER A 18 1.287 11.720 8.015 1.00 0.00 N ATOM 251 CA SER A 18 1.676 12.705 9.016 1.00 0.00 C ATOM 252 C SER A 18 2.928 13.461 8.578 1.00 0.00 C ATOM 253 O SER A 18 2.932 14.691 8.512 1.00 0.00 O ATOM 254 CB SER A 18 1.919 12.021 10.362 1.00 0.00 C ATOM 255 OG SER A 18 3.250 11.541 10.463 1.00 0.00 O ATOM 0 H SER A 18 1.275 10.758 8.353 1.00 0.00 H new ATOM 0 HA SER A 18 0.863 13.423 9.123 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.721 12.724 11.171 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.221 11.192 10.483 1.00 0.00 H new ATOM 0 HG SER A 18 3.377 11.110 11.334 1.00 0.00 H new ATOM 261 N GLY A 19 3.988 12.717 8.280 1.00 0.00 N ATOM 262 CA GLY A 19 5.230 13.336 7.854 1.00 0.00 C ATOM 263 C GLY A 19 6.272 12.316 7.437 1.00 0.00 C ATOM 264 O GLY A 19 7.343 12.233 8.039 1.00 0.00 O ATOM 0 H GLY A 19 4.010 11.698 8.326 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.030 14.009 7.020 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.627 13.945 8.666 1.00 0.00 H new ATOM 268 N GLU A 20 5.959 11.540 6.405 1.00 0.00 N ATOM 269 CA GLU A 20 6.877 10.522 5.907 1.00 0.00 C ATOM 270 C GLU A 20 7.540 10.976 4.610 1.00 0.00 C ATOM 271 O GLU A 20 7.386 12.123 4.192 1.00 0.00 O ATOM 272 CB GLU A 20 6.138 9.200 5.688 1.00 0.00 C ATOM 273 CG GLU A 20 6.339 8.201 6.815 1.00 0.00 C ATOM 274 CD GLU A 20 5.276 8.314 7.890 1.00 0.00 C ATOM 275 OE1 GLU A 20 4.085 8.109 7.573 1.00 0.00 O ATOM 276 OE2 GLU A 20 5.634 8.609 9.051 1.00 0.00 O ATOM 0 H GLU A 20 5.076 11.597 5.897 1.00 0.00 H new ATOM 0 HA GLU A 20 7.655 10.371 6.655 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.073 9.402 5.578 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.476 8.754 4.753 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.331 7.191 6.406 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.321 8.356 7.262 1.00 0.00 H new ATOM 283 N THR A 21 8.282 10.070 3.979 1.00 0.00 N ATOM 284 CA THR A 21 8.973 10.383 2.733 1.00 0.00 C ATOM 285 C THR A 21 8.484 9.501 1.592 1.00 0.00 C ATOM 286 O THR A 21 7.849 9.977 0.651 1.00 0.00 O ATOM 287 CB THR A 21 10.483 10.218 2.911 1.00 0.00 C ATOM 288 OG1 THR A 21 10.925 10.879 4.083 1.00 0.00 O ATOM 289 CG2 THR A 21 11.286 10.760 1.748 1.00 0.00 C ATOM 0 H THR A 21 8.420 9.115 4.310 1.00 0.00 H new ATOM 0 HA THR A 21 8.752 11.420 2.479 1.00 0.00 H new ATOM 0 HB THR A 21 10.650 9.143 2.977 1.00 0.00 H new ATOM 0 HG1 THR A 21 11.893 10.760 4.180 1.00 0.00 H new ATOM 0 HG21 THR A 21 12.349 10.611 1.939 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.004 10.235 0.835 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.084 11.825 1.631 1.00 0.00 H new ATOM 297 N ASN A 22 8.791 8.213 1.677 1.00 0.00 N ATOM 298 CA ASN A 22 8.392 7.260 0.647 1.00 0.00 C ATOM 299 C ASN A 22 7.164 6.465 1.077 1.00 0.00 C ATOM 300 O ASN A 22 6.887 6.320 2.267 1.00 0.00 O ATOM 301 CB ASN A 22 9.538 6.292 0.326 1.00 0.00 C ATOM 302 CG ASN A 22 10.908 6.877 0.616 1.00 0.00 C ATOM 303 OD1 ASN A 22 11.238 7.973 0.162 1.00 0.00 O ATOM 304 ND2 ASN A 22 11.712 6.146 1.379 1.00 0.00 N ATOM 0 H ASN A 22 9.316 7.803 2.449 1.00 0.00 H new ATOM 0 HA ASN A 22 8.145 7.833 -0.247 1.00 0.00 H new ATOM 0 HB2 ASN A 22 9.409 5.379 0.907 1.00 0.00 H new ATOM 0 HB3 ASN A 22 9.485 6.011 -0.726 1.00 0.00 H new ATOM 0 HD21 ASN A 22 12.645 6.487 1.611 1.00 0.00 H new ATOM 0 HD22 ASN A 22 11.397 5.243 1.734 1.00 0.00 H new ATOM 311 N CYS A 23 6.441 5.939 0.094 1.00 0.00 N ATOM 312 CA CYS A 23 5.253 5.142 0.350 1.00 0.00 C ATOM 313 C CYS A 23 5.461 3.725 -0.174 1.00 0.00 C ATOM 314 O CYS A 23 6.566 3.371 -0.585 1.00 0.00 O ATOM 315 CB CYS A 23 4.035 5.784 -0.317 1.00 0.00 C ATOM 316 SG CYS A 23 3.092 6.897 0.776 1.00 0.00 S ATOM 0 H CYS A 23 6.662 6.054 -0.895 1.00 0.00 H new ATOM 0 HA CYS A 23 5.076 5.098 1.425 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.366 6.345 -1.191 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.372 4.996 -0.675 1.00 0.00 H new ATOM 321 N TYR A 24 4.409 2.913 -0.162 1.00 0.00 N ATOM 322 CA TYR A 24 4.525 1.541 -0.645 1.00 0.00 C ATOM 323 C TYR A 24 3.177 0.960 -1.048 1.00 0.00 C ATOM 324 O TYR A 24 2.131 1.587 -0.876 1.00 0.00 O ATOM 325 CB TYR A 24 5.167 0.653 0.422 1.00 0.00 C ATOM 326 CG TYR A 24 4.417 0.643 1.737 1.00 0.00 C ATOM 327 CD1 TYR A 24 3.171 0.041 1.843 1.00 0.00 C ATOM 328 CD2 TYR A 24 4.958 1.235 2.872 1.00 0.00 C ATOM 329 CE1 TYR A 24 2.483 0.028 3.042 1.00 0.00 C ATOM 330 CE2 TYR A 24 4.278 1.226 4.074 1.00 0.00 C ATOM 331 CZ TYR A 24 3.041 0.622 4.154 1.00 0.00 C ATOM 332 OH TYR A 24 2.362 0.610 5.351 1.00 0.00 O ATOM 0 H TYR A 24 3.481 3.175 0.171 1.00 0.00 H new ATOM 0 HA TYR A 24 5.158 1.567 -1.532 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.231 -0.367 0.043 1.00 0.00 H new ATOM 0 HB3 TYR A 24 6.188 0.992 0.599 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.731 -0.425 0.974 1.00 0.00 H new ATOM 0 HD2 TYR A 24 5.926 1.710 2.813 1.00 0.00 H new ATOM 0 HE1 TYR A 24 1.514 -0.445 3.107 1.00 0.00 H new ATOM 0 HE2 TYR A 24 4.713 1.690 4.947 1.00 0.00 H new ATOM 0 HH TYR A 24 2.894 1.070 6.034 1.00 0.00 H new ATOM 342 N LYS A 25 3.224 -0.255 -1.580 1.00 0.00 N ATOM 343 CA LYS A 25 2.028 -0.965 -2.013 1.00 0.00 C ATOM 344 C LYS A 25 2.243 -2.468 -1.882 1.00 0.00 C ATOM 345 O LYS A 25 3.169 -3.024 -2.471 1.00 0.00 O ATOM 346 CB LYS A 25 1.688 -0.609 -3.461 1.00 0.00 C ATOM 347 CG LYS A 25 0.196 -0.538 -3.739 1.00 0.00 C ATOM 348 CD LYS A 25 -0.392 -1.917 -3.986 1.00 0.00 C ATOM 349 CE LYS A 25 -1.487 -1.879 -5.042 1.00 0.00 C ATOM 350 NZ LYS A 25 -1.044 -2.486 -6.326 1.00 0.00 N ATOM 0 H LYS A 25 4.090 -0.774 -1.723 1.00 0.00 H new ATOM 0 HA LYS A 25 1.194 -0.665 -1.378 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.140 0.352 -3.705 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.137 -1.350 -4.123 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.311 -0.072 -2.894 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.017 0.096 -4.607 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.397 -2.598 -4.304 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.798 -2.312 -3.055 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.365 -2.410 -4.674 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.789 -0.846 -5.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.819 -2.440 -7.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.222 -1.964 -6.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.780 -3.479 -6.168 1.00 0.00 H new ATOM 364 N LYS A 26 1.397 -3.119 -1.092 1.00 0.00 N ATOM 365 CA LYS A 26 1.515 -4.555 -0.876 1.00 0.00 C ATOM 366 C LYS A 26 0.251 -5.290 -1.299 1.00 0.00 C ATOM 367 O LYS A 26 -0.848 -4.741 -1.245 1.00 0.00 O ATOM 368 CB LYS A 26 1.814 -4.848 0.600 1.00 0.00 C ATOM 369 CG LYS A 26 1.450 -3.712 1.545 1.00 0.00 C ATOM 370 CD LYS A 26 1.576 -4.136 3.000 1.00 0.00 C ATOM 371 CE LYS A 26 1.108 -3.040 3.945 1.00 0.00 C ATOM 372 NZ LYS A 26 2.226 -2.501 4.766 1.00 0.00 N ATOM 0 H LYS A 26 0.625 -2.677 -0.593 1.00 0.00 H new ATOM 0 HA LYS A 26 2.339 -4.914 -1.492 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.270 -5.744 0.899 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.876 -5.070 0.707 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.100 -2.858 1.356 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.429 -3.386 1.347 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.988 -5.038 3.169 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.614 -4.386 3.218 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.658 -2.232 3.369 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.332 -3.434 4.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.948 -2.493 5.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.067 -3.101 4.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.446 -1.532 4.460 1.00 0.00 H new ATOM 386 N TRP A 27 0.415 -6.543 -1.707 1.00 0.00 N ATOM 387 CA TRP A 27 -0.713 -7.367 -2.123 1.00 0.00 C ATOM 388 C TRP A 27 -0.362 -8.842 -2.071 1.00 0.00 C ATOM 389 O TRP A 27 0.807 -9.215 -1.959 1.00 0.00 O ATOM 390 CB TRP A 27 -1.175 -7.017 -3.535 1.00 0.00 C ATOM 391 CG TRP A 27 -0.112 -7.117 -4.564 1.00 0.00 C ATOM 392 CD1 TRP A 27 0.068 -8.151 -5.408 1.00 0.00 C ATOM 393 CD2 TRP A 27 0.898 -6.150 -4.877 1.00 0.00 C ATOM 394 NE1 TRP A 27 1.132 -7.909 -6.232 1.00 0.00 N ATOM 395 CE2 TRP A 27 1.663 -6.685 -5.927 1.00 0.00 C ATOM 396 CE3 TRP A 27 1.234 -4.890 -4.375 1.00 0.00 C ATOM 397 CZ2 TRP A 27 2.742 -6.007 -6.487 1.00 0.00 C ATOM 398 CZ3 TRP A 27 2.306 -4.216 -4.930 1.00 0.00 C ATOM 399 CH2 TRP A 27 3.049 -4.776 -5.978 1.00 0.00 C ATOM 0 H TRP A 27 1.320 -7.011 -1.759 1.00 0.00 H new ATOM 0 HA TRP A 27 -1.524 -7.162 -1.424 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -1.996 -7.679 -3.811 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -1.571 -6.001 -3.535 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.541 -9.043 -5.431 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.475 -8.539 -6.957 1.00 0.00 H new ATOM 0 HE3 TRP A 27 0.667 -4.451 -3.568 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 3.316 -6.438 -7.294 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 2.575 -3.242 -4.550 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.880 -4.224 -6.392 1.00 0.00 H new ATOM 410 N TRP A 28 -1.386 -9.675 -2.159 1.00 0.00 N ATOM 411 CA TRP A 28 -1.200 -11.120 -2.130 1.00 0.00 C ATOM 412 C TRP A 28 -2.407 -11.834 -2.723 1.00 0.00 C ATOM 413 O TRP A 28 -3.412 -11.207 -3.062 1.00 0.00 O ATOM 414 CB TRP A 28 -0.984 -11.590 -0.698 1.00 0.00 C ATOM 415 CG TRP A 28 -2.030 -11.093 0.225 1.00 0.00 C ATOM 416 CD1 TRP A 28 -3.185 -11.723 0.545 1.00 0.00 C ATOM 417 CD2 TRP A 28 -2.024 -9.856 0.944 1.00 0.00 C ATOM 418 NE1 TRP A 28 -3.902 -10.960 1.418 1.00 0.00 N ATOM 419 CE2 TRP A 28 -3.214 -9.810 1.685 1.00 0.00 C ATOM 420 CE3 TRP A 28 -1.130 -8.783 1.037 1.00 0.00 C ATOM 421 CZ2 TRP A 28 -3.540 -8.739 2.509 1.00 0.00 C ATOM 422 CZ3 TRP A 28 -1.454 -7.719 1.857 1.00 0.00 C ATOM 423 CH2 TRP A 28 -2.651 -7.705 2.585 1.00 0.00 C ATOM 0 H TRP A 28 -2.357 -9.377 -2.251 1.00 0.00 H new ATOM 0 HA TRP A 28 -0.322 -11.361 -2.729 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.971 -12.680 -0.675 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -0.007 -11.252 -0.351 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.492 -12.686 0.165 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -4.810 -11.209 1.811 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -0.205 -8.787 0.479 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.463 -8.725 3.069 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -0.773 -6.884 1.938 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -2.875 -6.860 3.219 1.00 0.00 H new ATOM 434 N SER A 29 -2.302 -13.152 -2.836 1.00 0.00 N ATOM 435 CA SER A 29 -3.384 -13.964 -3.381 1.00 0.00 C ATOM 436 C SER A 29 -3.776 -15.070 -2.407 1.00 0.00 C ATOM 437 O SER A 29 -3.178 -16.147 -2.400 1.00 0.00 O ATOM 438 CB SER A 29 -2.968 -14.574 -4.721 1.00 0.00 C ATOM 439 OG SER A 29 -4.067 -14.648 -5.611 1.00 0.00 O ATOM 0 H SER A 29 -1.477 -13.683 -2.557 1.00 0.00 H new ATOM 0 HA SER A 29 -4.247 -13.317 -3.537 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.175 -13.974 -5.167 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.560 -15.572 -4.559 1.00 0.00 H new ATOM 0 HG SER A 29 -3.774 -15.040 -6.460 1.00 0.00 H new ATOM 445 N ASP A 30 -4.782 -14.797 -1.583 1.00 0.00 N ATOM 446 CA ASP A 30 -5.253 -15.768 -0.603 1.00 0.00 C ATOM 447 C ASP A 30 -6.170 -16.800 -1.255 1.00 0.00 C ATOM 448 O ASP A 30 -6.181 -16.950 -2.477 1.00 0.00 O ATOM 449 CB ASP A 30 -5.986 -15.060 0.538 1.00 0.00 C ATOM 450 CG ASP A 30 -5.661 -15.657 1.893 1.00 0.00 C ATOM 451 OD1 ASP A 30 -4.584 -15.340 2.439 1.00 0.00 O ATOM 452 OD2 ASP A 30 -6.485 -16.442 2.408 1.00 0.00 O ATOM 0 H ASP A 30 -5.287 -13.911 -1.575 1.00 0.00 H new ATOM 0 HA ASP A 30 -4.385 -16.288 -0.197 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.720 -14.003 0.537 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -7.061 -15.118 0.367 1.00 0.00 H new ATOM 457 N HIS A 31 -6.939 -17.507 -0.433 1.00 0.00 N ATOM 458 CA HIS A 31 -7.859 -18.523 -0.930 1.00 0.00 C ATOM 459 C HIS A 31 -9.129 -17.883 -1.485 1.00 0.00 C ATOM 460 O HIS A 31 -9.744 -18.407 -2.414 1.00 0.00 O ATOM 461 CB HIS A 31 -8.216 -19.509 0.184 1.00 0.00 C ATOM 462 CG HIS A 31 -8.637 -18.845 1.459 1.00 0.00 C ATOM 463 ND1 HIS A 31 -9.801 -18.116 1.581 1.00 0.00 N ATOM 464 CD2 HIS A 31 -8.042 -18.806 2.675 1.00 0.00 C ATOM 465 CE1 HIS A 31 -9.903 -17.656 2.815 1.00 0.00 C ATOM 466 NE2 HIS A 31 -8.850 -18.061 3.499 1.00 0.00 N ATOM 0 H HIS A 31 -6.943 -17.395 0.581 1.00 0.00 H new ATOM 0 HA HIS A 31 -7.362 -19.062 -1.737 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -9.021 -20.158 -0.161 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.355 -20.147 0.383 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -7.107 -19.273 2.946 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -10.711 -17.051 3.199 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -8.666 -17.854 4.481 1.00 0.00 H new ATOM 475 N ARG A 32 -9.514 -16.750 -0.910 1.00 0.00 N ATOM 476 CA ARG A 32 -10.710 -16.040 -1.347 1.00 0.00 C ATOM 477 C ARG A 32 -10.436 -15.243 -2.618 1.00 0.00 C ATOM 478 O ARG A 32 -11.307 -15.106 -3.477 1.00 0.00 O ATOM 479 CB ARG A 32 -11.208 -15.108 -0.242 1.00 0.00 C ATOM 480 CG ARG A 32 -12.283 -15.727 0.637 1.00 0.00 C ATOM 481 CD ARG A 32 -13.091 -14.663 1.360 1.00 0.00 C ATOM 482 NE ARG A 32 -12.403 -14.169 2.551 1.00 0.00 N ATOM 483 CZ ARG A 32 -12.395 -14.803 3.721 1.00 0.00 C ATOM 484 NH1 ARG A 32 -13.035 -15.958 3.862 1.00 0.00 N ATOM 485 NH2 ARG A 32 -11.745 -14.283 4.753 1.00 0.00 N ATOM 0 H ARG A 32 -9.016 -16.303 -0.140 1.00 0.00 H new ATOM 0 HA ARG A 32 -11.482 -16.779 -1.563 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -10.364 -14.815 0.382 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -11.601 -14.198 -0.695 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -12.948 -16.337 0.026 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -11.820 -16.392 1.366 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -13.285 -13.832 0.682 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -14.059 -15.074 1.645 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.899 -13.285 2.481 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -13.536 -16.363 3.071 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -13.026 -16.440 4.761 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.251 -13.397 4.650 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -11.739 -14.769 5.650 1.00 0.00 H new ATOM 499 N GLY A 33 -9.220 -14.719 -2.731 1.00 0.00 N ATOM 500 CA GLY A 33 -8.852 -13.941 -3.900 1.00 0.00 C ATOM 501 C GLY A 33 -7.548 -13.193 -3.711 1.00 0.00 C ATOM 502 O GLY A 33 -6.511 -13.798 -3.437 1.00 0.00 O ATOM 0 H GLY A 33 -8.482 -14.819 -2.034 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.766 -14.604 -4.761 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -9.647 -13.229 -4.124 1.00 0.00 H new ATOM 506 N THR A 34 -7.599 -11.873 -3.858 1.00 0.00 N ATOM 507 CA THR A 34 -6.411 -11.042 -3.702 1.00 0.00 C ATOM 508 C THR A 34 -6.726 -9.780 -2.902 1.00 0.00 C ATOM 509 O THR A 34 -7.837 -9.254 -2.966 1.00 0.00 O ATOM 510 CB THR A 34 -5.841 -10.666 -5.074 1.00 0.00 C ATOM 511 OG1 THR A 34 -4.543 -10.115 -4.944 1.00 0.00 O ATOM 512 CG2 THR A 34 -6.690 -9.662 -5.825 1.00 0.00 C ATOM 0 H THR A 34 -8.449 -11.357 -4.085 1.00 0.00 H new ATOM 0 HA THR A 34 -5.666 -11.618 -3.153 1.00 0.00 H new ATOM 0 HB THR A 34 -5.823 -11.597 -5.641 1.00 0.00 H new ATOM 0 HG1 THR A 34 -4.255 -10.174 -4.009 1.00 0.00 H new ATOM 0 HG21 THR A 34 -6.227 -9.442 -6.787 1.00 0.00 H new ATOM 0 HG22 THR A 34 -7.685 -10.076 -5.987 1.00 0.00 H new ATOM 0 HG23 THR A 34 -6.770 -8.744 -5.242 1.00 0.00 H new ATOM 520 N ILE A 35 -5.739 -9.299 -2.155 1.00 0.00 N ATOM 521 CA ILE A 35 -5.908 -8.095 -1.347 1.00 0.00 C ATOM 522 C ILE A 35 -4.727 -7.150 -1.533 1.00 0.00 C ATOM 523 O ILE A 35 -3.630 -7.583 -1.884 1.00 0.00 O ATOM 524 CB ILE A 35 -6.052 -8.432 0.149 1.00 0.00 C ATOM 525 CG1 ILE A 35 -7.045 -9.579 0.345 1.00 0.00 C ATOM 526 CG2 ILE A 35 -6.495 -7.202 0.928 1.00 0.00 C ATOM 527 CD1 ILE A 35 -7.082 -10.112 1.761 1.00 0.00 C ATOM 0 H ILE A 35 -4.814 -9.723 -2.091 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.823 -7.609 -1.686 1.00 0.00 H new ATOM 0 HB ILE A 35 -5.081 -8.750 0.529 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.042 -9.237 0.068 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -6.787 -10.392 -0.334 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.593 -7.456 1.984 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -5.754 -6.411 0.812 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.456 -6.857 0.547 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -7.808 -10.923 1.826 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -6.095 -10.485 2.035 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.370 -9.312 2.443 1.00 0.00 H new ATOM 539 N ILE A 36 -4.955 -5.860 -1.305 1.00 0.00 N ATOM 540 CA ILE A 36 -3.900 -4.866 -1.459 1.00 0.00 C ATOM 541 C ILE A 36 -3.971 -3.792 -0.374 1.00 0.00 C ATOM 542 O ILE A 36 -5.025 -3.202 -0.139 1.00 0.00 O ATOM 543 CB ILE A 36 -3.973 -4.183 -2.842 1.00 0.00 C ATOM 544 CG1 ILE A 36 -5.281 -3.397 -2.986 1.00 0.00 C ATOM 545 CG2 ILE A 36 -3.848 -5.216 -3.954 1.00 0.00 C ATOM 546 CD1 ILE A 36 -5.438 -2.720 -4.331 1.00 0.00 C ATOM 0 H ILE A 36 -5.856 -5.481 -1.015 1.00 0.00 H new ATOM 0 HA ILE A 36 -2.955 -5.401 -1.366 1.00 0.00 H new ATOM 0 HB ILE A 36 -3.141 -3.484 -2.924 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -6.121 -4.074 -2.830 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -5.330 -2.642 -2.201 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -3.902 -4.717 -4.922 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -2.893 -5.733 -3.865 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.660 -5.938 -3.873 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -6.386 -2.183 -4.360 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -4.619 -2.017 -4.482 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -5.422 -3.471 -5.121 1.00 0.00 H new ATOM 558 N GLU A 37 -2.839 -3.534 0.279 1.00 0.00 N ATOM 559 CA GLU A 37 -2.772 -2.522 1.324 1.00 0.00 C ATOM 560 C GLU A 37 -1.689 -1.497 1.004 1.00 0.00 C ATOM 561 O GLU A 37 -0.852 -1.718 0.128 1.00 0.00 O ATOM 562 CB GLU A 37 -2.499 -3.160 2.690 1.00 0.00 C ATOM 563 CG GLU A 37 -1.895 -4.553 2.618 1.00 0.00 C ATOM 564 CD GLU A 37 -1.421 -5.053 3.971 1.00 0.00 C ATOM 565 OE1 GLU A 37 -1.694 -4.374 4.983 1.00 0.00 O ATOM 566 OE2 GLU A 37 -0.780 -6.123 4.018 1.00 0.00 O ATOM 0 H GLU A 37 -1.957 -4.014 0.100 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.738 -2.018 1.365 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.826 -2.513 3.253 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -3.434 -3.210 3.248 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.635 -5.246 2.217 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -1.056 -4.546 1.923 1.00 0.00 H new ATOM 573 N ARG A 38 -1.711 -0.376 1.714 1.00 0.00 N ATOM 574 CA ARG A 38 -0.730 0.681 1.500 1.00 0.00 C ATOM 575 C ARG A 38 -0.377 1.369 2.814 1.00 0.00 C ATOM 576 O ARG A 38 -0.862 0.984 3.878 1.00 0.00 O ATOM 577 CB ARG A 38 -1.270 1.707 0.503 1.00 0.00 C ATOM 578 CG ARG A 38 -1.179 1.260 -0.949 1.00 0.00 C ATOM 579 CD ARG A 38 -2.346 0.362 -1.335 1.00 0.00 C ATOM 580 NE ARG A 38 -3.031 0.826 -2.545 1.00 0.00 N ATOM 581 CZ ARG A 38 -3.655 1.995 -2.647 1.00 0.00 C ATOM 582 NH1 ARG A 38 -3.633 2.861 -1.644 1.00 0.00 N ATOM 583 NH2 ARG A 38 -4.302 2.300 -3.761 1.00 0.00 N ATOM 0 H ARG A 38 -2.396 -0.175 2.442 1.00 0.00 H new ATOM 0 HA ARG A 38 0.175 0.229 1.094 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -2.312 1.920 0.743 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.719 2.640 0.621 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.162 2.135 -1.599 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.242 0.727 -1.108 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -1.983 -0.653 -1.493 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -3.058 0.321 -0.511 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.029 0.213 -3.360 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -3.134 2.633 -0.784 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -4.115 3.756 -1.732 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.320 1.639 -4.537 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -4.782 3.196 -3.843 1.00 0.00 H new ATOM 597 N GLY A 39 0.469 2.390 2.733 1.00 0.00 N ATOM 598 CA GLY A 39 0.872 3.117 3.922 1.00 0.00 C ATOM 599 C GLY A 39 1.950 4.143 3.636 1.00 0.00 C ATOM 600 O GLY A 39 1.949 4.777 2.581 1.00 0.00 O ATOM 0 H GLY A 39 0.883 2.727 1.864 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.003 3.617 4.350 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.235 2.412 4.670 1.00 0.00 H new ATOM 604 N CYS A 40 2.872 4.306 4.578 1.00 0.00 N ATOM 605 CA CYS A 40 3.962 5.262 4.423 1.00 0.00 C ATOM 606 C CYS A 40 5.275 4.672 4.928 1.00 0.00 C ATOM 607 O CYS A 40 5.403 4.327 6.104 1.00 0.00 O ATOM 608 CB CYS A 40 3.641 6.555 5.176 1.00 0.00 C ATOM 609 SG CYS A 40 3.257 7.969 4.093 1.00 0.00 S ATOM 0 H CYS A 40 2.886 3.789 5.457 1.00 0.00 H new ATOM 0 HA CYS A 40 4.072 5.487 3.362 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.793 6.377 5.838 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.490 6.815 5.808 1.00 0.00 H new ATOM 614 N GLY A 41 6.248 4.555 4.031 1.00 0.00 N ATOM 615 CA GLY A 41 7.539 4.005 4.400 1.00 0.00 C ATOM 616 C GLY A 41 8.022 2.957 3.415 1.00 0.00 C ATOM 617 O GLY A 41 7.653 2.985 2.241 1.00 0.00 O ATOM 0 H GLY A 41 6.165 4.832 3.053 1.00 0.00 H new ATOM 0 HA2 GLY A 41 8.271 4.810 4.458 1.00 0.00 H new ATOM 0 HA3 GLY A 41 7.472 3.563 5.394 1.00 0.00 H new ATOM 621 N CYS A 42 8.847 2.032 3.893 1.00 0.00 N ATOM 622 CA CYS A 42 9.376 0.971 3.046 1.00 0.00 C ATOM 623 C CYS A 42 9.874 -0.202 3.888 1.00 0.00 C ATOM 624 O CYS A 42 11.047 -0.570 3.826 1.00 0.00 O ATOM 625 CB CYS A 42 10.509 1.508 2.167 1.00 0.00 C ATOM 626 SG CYS A 42 11.147 0.299 0.961 1.00 0.00 S ATOM 0 H CYS A 42 9.163 1.996 4.862 1.00 0.00 H new ATOM 0 HA CYS A 42 8.570 0.614 2.405 1.00 0.00 H new ATOM 0 HB2 CYS A 42 10.153 2.388 1.631 1.00 0.00 H new ATOM 0 HB3 CYS A 42 11.328 1.834 2.807 1.00 0.00 H new ATOM 631 N PRO A 43 8.982 -0.805 4.693 1.00 0.00 N ATOM 632 CA PRO A 43 9.333 -1.938 5.553 1.00 0.00 C ATOM 633 C PRO A 43 9.377 -3.258 4.790 1.00 0.00 C ATOM 634 O PRO A 43 9.042 -3.315 3.607 1.00 0.00 O ATOM 635 CB PRO A 43 8.198 -1.951 6.574 1.00 0.00 C ATOM 636 CG PRO A 43 7.021 -1.422 5.829 1.00 0.00 C ATOM 637 CD PRO A 43 7.562 -0.426 4.834 1.00 0.00 C ATOM 0 HA PRO A 43 10.327 -1.833 5.989 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.012 -2.958 6.948 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.434 -1.329 7.438 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.488 -2.227 5.323 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.312 -0.948 6.508 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.036 -0.486 3.881 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.455 0.597 5.194 1.00 0.00 H new ATOM 645 N LYS A 44 9.794 -4.318 5.477 1.00 0.00 N ATOM 646 CA LYS A 44 9.883 -5.640 4.868 1.00 0.00 C ATOM 647 C LYS A 44 8.525 -6.333 4.874 1.00 0.00 C ATOM 648 O LYS A 44 7.507 -5.722 5.198 1.00 0.00 O ATOM 649 CB LYS A 44 10.912 -6.497 5.608 1.00 0.00 C ATOM 650 CG LYS A 44 11.733 -7.390 4.692 1.00 0.00 C ATOM 651 CD LYS A 44 13.170 -7.511 5.172 1.00 0.00 C ATOM 652 CE LYS A 44 14.137 -7.652 4.007 1.00 0.00 C ATOM 653 NZ LYS A 44 14.758 -6.350 3.638 1.00 0.00 N ATOM 0 H LYS A 44 10.076 -4.286 6.457 1.00 0.00 H new ATOM 0 HA LYS A 44 10.202 -5.516 3.833 1.00 0.00 H new ATOM 0 HB2 LYS A 44 11.585 -5.843 6.163 1.00 0.00 H new ATOM 0 HB3 LYS A 44 10.396 -7.118 6.340 1.00 0.00 H new ATOM 0 HG2 LYS A 44 11.279 -8.380 4.646 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.719 -6.985 3.680 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.433 -6.632 5.760 1.00 0.00 H new ATOM 0 HD3 LYS A 44 13.263 -8.375 5.830 1.00 0.00 H new ATOM 0 HE2 LYS A 44 14.919 -8.365 4.269 1.00 0.00 H new ATOM 0 HE3 LYS A 44 13.609 -8.059 3.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 15.410 -6.490 2.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 14.015 -5.676 3.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 15.283 -5.973 4.452 1.00 0.00 H new ATOM 667 N VAL A 45 8.515 -7.612 4.512 1.00 0.00 N ATOM 668 CA VAL A 45 7.280 -8.385 4.478 1.00 0.00 C ATOM 669 C VAL A 45 7.545 -9.864 4.738 1.00 0.00 C ATOM 670 O VAL A 45 8.694 -10.306 4.761 1.00 0.00 O ATOM 671 CB VAL A 45 6.561 -8.234 3.124 1.00 0.00 C ATOM 672 CG1 VAL A 45 5.896 -6.870 3.023 1.00 0.00 C ATOM 673 CG2 VAL A 45 7.534 -8.448 1.974 1.00 0.00 C ATOM 0 H VAL A 45 9.348 -8.134 4.238 1.00 0.00 H new ATOM 0 HA VAL A 45 6.641 -7.991 5.268 1.00 0.00 H new ATOM 0 HB VAL A 45 5.785 -8.997 3.058 1.00 0.00 H new ATOM 0 HG11 VAL A 45 5.393 -6.781 2.060 1.00 0.00 H new ATOM 0 HG12 VAL A 45 5.166 -6.761 3.825 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.652 -6.089 3.111 1.00 0.00 H new ATOM 0 HG21 VAL A 45 7.007 -8.337 1.026 1.00 0.00 H new ATOM 0 HG22 VAL A 45 8.334 -7.710 2.033 1.00 0.00 H new ATOM 0 HG23 VAL A 45 7.958 -9.450 2.038 1.00 0.00 H new ATOM 683 N LYS A 46 6.472 -10.624 4.934 1.00 0.00 N ATOM 684 CA LYS A 46 6.580 -12.050 5.193 1.00 0.00 C ATOM 685 C LYS A 46 6.802 -12.823 3.895 1.00 0.00 C ATOM 686 O LYS A 46 6.717 -12.256 2.806 1.00 0.00 O ATOM 687 CB LYS A 46 5.330 -12.582 5.915 1.00 0.00 C ATOM 688 CG LYS A 46 4.080 -11.739 5.718 1.00 0.00 C ATOM 689 CD LYS A 46 2.853 -12.410 6.313 1.00 0.00 C ATOM 690 CE LYS A 46 1.677 -11.451 6.391 1.00 0.00 C ATOM 691 NZ LYS A 46 0.372 -12.161 6.289 1.00 0.00 N ATOM 0 H LYS A 46 5.515 -10.271 4.918 1.00 0.00 H new ATOM 0 HA LYS A 46 7.442 -12.200 5.843 1.00 0.00 H new ATOM 0 HB2 LYS A 46 5.128 -13.595 5.566 1.00 0.00 H new ATOM 0 HB3 LYS A 46 5.543 -12.649 6.982 1.00 0.00 H new ATOM 0 HG2 LYS A 46 4.222 -10.763 6.181 1.00 0.00 H new ATOM 0 HG3 LYS A 46 3.921 -11.566 4.654 1.00 0.00 H new ATOM 0 HD2 LYS A 46 2.580 -13.274 5.707 1.00 0.00 H new ATOM 0 HD3 LYS A 46 3.088 -12.781 7.310 1.00 0.00 H new ATOM 0 HE2 LYS A 46 1.719 -10.902 7.332 1.00 0.00 H new ATOM 0 HE3 LYS A 46 1.754 -10.717 5.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -0.404 -11.471 6.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 0.321 -12.665 5.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 0.286 -12.844 7.069 1.00 0.00 H new ATOM 705 N PRO A 47 7.086 -14.134 3.992 1.00 0.00 N ATOM 706 CA PRO A 47 7.313 -14.971 2.828 1.00 0.00 C ATOM 707 C PRO A 47 6.008 -15.405 2.170 1.00 0.00 C ATOM 708 O PRO A 47 5.240 -16.181 2.738 1.00 0.00 O ATOM 709 CB PRO A 47 8.067 -16.181 3.384 1.00 0.00 C ATOM 710 CG PRO A 47 7.930 -16.148 4.862 1.00 0.00 C ATOM 711 CD PRO A 47 7.199 -14.893 5.241 1.00 0.00 C ATOM 0 HA PRO A 47 7.864 -14.442 2.050 1.00 0.00 H new ATOM 0 HB2 PRO A 47 7.657 -17.107 2.981 1.00 0.00 H new ATOM 0 HB3 PRO A 47 9.117 -16.145 3.095 1.00 0.00 H new ATOM 0 HG2 PRO A 47 7.385 -17.025 5.212 1.00 0.00 H new ATOM 0 HG3 PRO A 47 8.912 -16.173 5.335 1.00 0.00 H new ATOM 0 HD2 PRO A 47 6.217 -15.118 5.658 1.00 0.00 H new ATOM 0 HD3 PRO A 47 7.745 -14.330 5.998 1.00 0.00 H new ATOM 719 N GLY A 48 5.762 -14.891 0.969 1.00 0.00 N ATOM 720 CA GLY A 48 4.547 -15.227 0.250 1.00 0.00 C ATOM 721 C GLY A 48 3.762 -13.994 -0.156 1.00 0.00 C ATOM 722 O GLY A 48 2.997 -14.026 -1.118 1.00 0.00 O ATOM 0 H GLY A 48 6.384 -14.247 0.480 1.00 0.00 H new ATOM 0 HA2 GLY A 48 4.801 -15.803 -0.640 1.00 0.00 H new ATOM 0 HA3 GLY A 48 3.921 -15.864 0.875 1.00 0.00 H new ATOM 726 N VAL A 49 3.954 -12.906 0.584 1.00 0.00 N ATOM 727 CA VAL A 49 3.262 -11.654 0.300 1.00 0.00 C ATOM 728 C VAL A 49 4.114 -10.747 -0.582 1.00 0.00 C ATOM 729 O VAL A 49 5.343 -10.796 -0.533 1.00 0.00 O ATOM 730 CB VAL A 49 2.906 -10.903 1.598 1.00 0.00 C ATOM 731 CG1 VAL A 49 1.897 -9.801 1.319 1.00 0.00 C ATOM 732 CG2 VAL A 49 2.372 -11.868 2.647 1.00 0.00 C ATOM 0 H VAL A 49 4.584 -12.867 1.385 1.00 0.00 H new ATOM 0 HA VAL A 49 2.342 -11.910 -0.226 1.00 0.00 H new ATOM 0 HB VAL A 49 3.814 -10.444 1.988 1.00 0.00 H new ATOM 0 HG11 VAL A 49 1.658 -9.283 2.248 1.00 0.00 H new ATOM 0 HG12 VAL A 49 2.319 -9.093 0.606 1.00 0.00 H new ATOM 0 HG13 VAL A 49 0.989 -10.236 0.903 1.00 0.00 H new ATOM 0 HG21 VAL A 49 2.127 -11.318 3.556 1.00 0.00 H new ATOM 0 HG22 VAL A 49 1.476 -12.359 2.267 1.00 0.00 H new ATOM 0 HG23 VAL A 49 3.130 -12.618 2.871 1.00 0.00 H new ATOM 742 N ASN A 50 3.456 -9.920 -1.389 1.00 0.00 N ATOM 743 CA ASN A 50 4.162 -9.004 -2.281 1.00 0.00 C ATOM 744 C ASN A 50 4.094 -7.573 -1.757 1.00 0.00 C ATOM 745 O ASN A 50 3.116 -7.178 -1.124 1.00 0.00 O ATOM 746 CB ASN A 50 3.580 -9.063 -3.696 1.00 0.00 C ATOM 747 CG ASN A 50 3.017 -10.428 -4.046 1.00 0.00 C ATOM 748 OD1 ASN A 50 3.763 -11.370 -4.311 1.00 0.00 O ATOM 749 ND2 ASN A 50 1.693 -10.539 -4.050 1.00 0.00 N ATOM 0 H ASN A 50 2.439 -9.865 -1.444 1.00 0.00 H new ATOM 0 HA ASN A 50 5.206 -9.317 -2.316 1.00 0.00 H new ATOM 0 HB2 ASN A 50 2.792 -8.315 -3.791 1.00 0.00 H new ATOM 0 HB3 ASN A 50 4.357 -8.801 -4.414 1.00 0.00 H new ATOM 0 HD21 ASN A 50 1.257 -11.432 -4.279 1.00 0.00 H new ATOM 0 HD22 ASN A 50 1.113 -9.731 -3.824 1.00 0.00 H new ATOM 756 N LEU A 51 5.142 -6.804 -2.026 1.00 0.00 N ATOM 757 CA LEU A 51 5.212 -5.419 -1.588 1.00 0.00 C ATOM 758 C LEU A 51 6.240 -4.646 -2.411 1.00 0.00 C ATOM 759 O LEU A 51 7.247 -5.207 -2.844 1.00 0.00 O ATOM 760 CB LEU A 51 5.574 -5.361 -0.105 1.00 0.00 C ATOM 761 CG LEU A 51 5.865 -3.964 0.441 1.00 0.00 C ATOM 762 CD1 LEU A 51 4.568 -3.234 0.745 1.00 0.00 C ATOM 763 CD2 LEU A 51 6.736 -4.060 1.682 1.00 0.00 C ATOM 0 H LEU A 51 5.959 -7.120 -2.549 1.00 0.00 H new ATOM 0 HA LEU A 51 4.236 -4.957 -1.736 1.00 0.00 H new ATOM 0 HB2 LEU A 51 4.755 -5.795 0.469 1.00 0.00 H new ATOM 0 HB3 LEU A 51 6.449 -5.989 0.064 1.00 0.00 H new ATOM 0 HG LEU A 51 6.405 -3.394 -0.315 1.00 0.00 H new ATOM 0 HD11 LEU A 51 4.792 -2.240 1.133 1.00 0.00 H new ATOM 0 HD12 LEU A 51 3.979 -3.143 -0.168 1.00 0.00 H new ATOM 0 HD13 LEU A 51 4.001 -3.794 1.488 1.00 0.00 H new ATOM 0 HD21 LEU A 51 6.938 -3.059 2.063 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.219 -4.642 2.445 1.00 0.00 H new ATOM 0 HD23 LEU A 51 7.677 -4.548 1.429 1.00 0.00 H new ATOM 775 N ASN A 52 5.987 -3.357 -2.620 1.00 0.00 N ATOM 776 CA ASN A 52 6.906 -2.523 -3.389 1.00 0.00 C ATOM 777 C ASN A 52 6.812 -1.054 -2.973 1.00 0.00 C ATOM 778 O ASN A 52 5.738 -0.453 -3.008 1.00 0.00 O ATOM 779 CB ASN A 52 6.636 -2.681 -4.894 1.00 0.00 C ATOM 780 CG ASN A 52 5.583 -1.722 -5.422 1.00 0.00 C ATOM 781 OD1 ASN A 52 4.406 -1.731 -4.807 1.00 0.00 O flip ATOM 782 ND2 ASN A 52 5.826 -0.980 -6.374 1.00 0.00 N flip ATOM 0 H ASN A 52 5.161 -2.871 -2.271 1.00 0.00 H new ATOM 0 HA ASN A 52 7.921 -2.858 -3.178 1.00 0.00 H new ATOM 0 HB2 ASN A 52 7.566 -2.525 -5.441 1.00 0.00 H new ATOM 0 HB3 ASN A 52 6.317 -3.704 -5.093 1.00 0.00 H new ATOM 0 HD21 ASN A 52 6.744 -1.004 -6.818 1.00 0.00 H new ATOM 0 HD22 ASN A 52 5.110 -0.341 -6.718 1.00 0.00 H new ATOM 789 N CYS A 53 7.949 -0.484 -2.580 1.00 0.00 N ATOM 790 CA CYS A 53 8.008 0.908 -2.159 1.00 0.00 C ATOM 791 C CYS A 53 8.154 1.832 -3.364 1.00 0.00 C ATOM 792 O CYS A 53 8.653 1.427 -4.414 1.00 0.00 O ATOM 793 CB CYS A 53 9.187 1.115 -1.206 1.00 0.00 C ATOM 794 SG CYS A 53 9.493 -0.275 -0.067 1.00 0.00 S ATOM 0 H CYS A 53 8.845 -0.970 -2.545 1.00 0.00 H new ATOM 0 HA CYS A 53 7.078 1.151 -1.645 1.00 0.00 H new ATOM 0 HB2 CYS A 53 10.087 1.290 -1.795 1.00 0.00 H new ATOM 0 HB3 CYS A 53 9.009 2.016 -0.619 1.00 0.00 H new ATOM 799 N CYS A 54 7.718 3.077 -3.206 1.00 0.00 N ATOM 800 CA CYS A 54 7.806 4.060 -4.280 1.00 0.00 C ATOM 801 C CYS A 54 7.712 5.468 -3.747 1.00 0.00 C ATOM 802 O CYS A 54 7.278 5.703 -2.621 1.00 0.00 O ATOM 803 CB CYS A 54 6.716 3.827 -5.325 1.00 0.00 C ATOM 804 SG CYS A 54 5.064 3.536 -4.619 1.00 0.00 S ATOM 0 H CYS A 54 7.300 3.429 -2.345 1.00 0.00 H new ATOM 0 HA CYS A 54 8.780 3.935 -4.753 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.670 4.692 -5.986 1.00 0.00 H new ATOM 0 HB3 CYS A 54 6.993 2.971 -5.940 1.00 0.00 H new ATOM 809 N ARG A 55 8.164 6.394 -4.566 1.00 0.00 N ATOM 810 CA ARG A 55 8.188 7.787 -4.209 1.00 0.00 C ATOM 811 C ARG A 55 7.470 8.641 -5.253 1.00 0.00 C ATOM 812 O ARG A 55 7.891 9.761 -5.546 1.00 0.00 O ATOM 813 CB ARG A 55 9.642 8.224 -4.073 1.00 0.00 C ATOM 814 CG ARG A 55 10.654 7.100 -4.256 1.00 0.00 C ATOM 815 CD ARG A 55 12.031 7.499 -3.747 1.00 0.00 C ATOM 816 NE ARG A 55 12.470 6.652 -2.640 1.00 0.00 N ATOM 817 CZ ARG A 55 13.613 6.826 -1.982 1.00 0.00 C ATOM 818 NH1 ARG A 55 14.435 7.814 -2.316 1.00 0.00 N ATOM 819 NH2 ARG A 55 13.936 6.011 -0.987 1.00 0.00 N ATOM 0 H ARG A 55 8.525 6.196 -5.499 1.00 0.00 H new ATOM 0 HA ARG A 55 7.663 7.925 -3.264 1.00 0.00 H new ATOM 0 HB2 ARG A 55 9.845 9.003 -4.808 1.00 0.00 H new ATOM 0 HB3 ARG A 55 9.785 8.669 -3.088 1.00 0.00 H new ATOM 0 HG2 ARG A 55 10.312 6.212 -3.725 1.00 0.00 H new ATOM 0 HG3 ARG A 55 10.718 6.835 -5.311 1.00 0.00 H new ATOM 0 HD2 ARG A 55 12.752 7.434 -4.562 1.00 0.00 H new ATOM 0 HD3 ARG A 55 12.010 8.539 -3.422 1.00 0.00 H new ATOM 0 HE ARG A 55 11.864 5.882 -2.355 1.00 0.00 H new ATOM 0 HH11 ARG A 55 14.191 8.444 -3.080 1.00 0.00 H new ATOM 0 HH12 ARG A 55 15.310 7.943 -1.808 1.00 0.00 H new ATOM 0 HH21 ARG A 55 13.308 5.251 -0.726 1.00 0.00 H new ATOM 0 HH22 ARG A 55 14.812 6.144 -0.483 1.00 0.00 H new ATOM 833 N THR A 56 6.384 8.111 -5.809 1.00 0.00 N ATOM 834 CA THR A 56 5.614 8.832 -6.816 1.00 0.00 C ATOM 835 C THR A 56 4.163 8.997 -6.377 1.00 0.00 C ATOM 836 O THR A 56 3.629 8.168 -5.639 1.00 0.00 O ATOM 837 CB THR A 56 5.677 8.098 -8.158 1.00 0.00 C ATOM 838 OG1 THR A 56 6.046 6.744 -7.974 1.00 0.00 O ATOM 839 CG2 THR A 56 6.660 8.714 -9.130 1.00 0.00 C ATOM 0 H THR A 56 6.019 7.187 -5.579 1.00 0.00 H new ATOM 0 HA THR A 56 6.052 9.823 -6.933 1.00 0.00 H new ATOM 0 HB THR A 56 4.675 8.179 -8.578 1.00 0.00 H new ATOM 0 HG1 THR A 56 6.079 6.293 -8.843 1.00 0.00 H new ATOM 0 HG21 THR A 56 6.656 8.146 -10.061 1.00 0.00 H new ATOM 0 HG22 THR A 56 6.373 9.746 -9.333 1.00 0.00 H new ATOM 0 HG23 THR A 56 7.660 8.694 -8.697 1.00 0.00 H new ATOM 847 N ASP A 57 3.529 10.072 -6.833 1.00 0.00 N ATOM 848 CA ASP A 57 2.139 10.342 -6.487 1.00 0.00 C ATOM 849 C ASP A 57 1.229 9.240 -7.017 1.00 0.00 C ATOM 850 O ASP A 57 1.254 8.920 -8.205 1.00 0.00 O ATOM 851 CB ASP A 57 1.702 11.695 -7.051 1.00 0.00 C ATOM 852 CG ASP A 57 0.413 12.192 -6.427 1.00 0.00 C ATOM 853 OD1 ASP A 57 0.406 12.452 -5.205 1.00 0.00 O ATOM 854 OD2 ASP A 57 -0.590 12.321 -7.159 1.00 0.00 O ATOM 0 H ASP A 57 3.956 10.770 -7.443 1.00 0.00 H new ATOM 0 HA ASP A 57 2.058 10.369 -5.400 1.00 0.00 H new ATOM 0 HB2 ASP A 57 2.491 12.428 -6.882 1.00 0.00 H new ATOM 0 HB3 ASP A 57 1.571 11.611 -8.130 1.00 0.00 H new ATOM 859 N ARG A 58 0.430 8.656 -6.129 1.00 0.00 N ATOM 860 CA ARG A 58 -0.481 7.584 -6.514 1.00 0.00 C ATOM 861 C ARG A 58 0.296 6.393 -7.067 1.00 0.00 C ATOM 862 O ARG A 58 -0.206 5.647 -7.907 1.00 0.00 O ATOM 863 CB ARG A 58 -1.480 8.087 -7.558 1.00 0.00 C ATOM 864 CG ARG A 58 -2.118 9.418 -7.195 1.00 0.00 C ATOM 865 CD ARG A 58 -3.117 9.868 -8.250 1.00 0.00 C ATOM 866 NE ARG A 58 -2.919 11.265 -8.632 1.00 0.00 N ATOM 867 CZ ARG A 58 -3.842 12.004 -9.242 1.00 0.00 C ATOM 868 NH1 ARG A 58 -5.027 11.487 -9.544 1.00 0.00 N ATOM 869 NH2 ARG A 58 -3.580 13.268 -9.553 1.00 0.00 N ATOM 0 H ARG A 58 0.395 8.906 -5.141 1.00 0.00 H new ATOM 0 HA ARG A 58 -1.027 7.262 -5.627 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.972 8.186 -8.517 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -2.264 7.341 -7.688 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -2.620 9.330 -6.232 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -1.342 10.175 -7.082 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -3.023 9.234 -9.132 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -4.130 9.736 -7.870 1.00 0.00 H new ATOM 0 HE ARG A 58 -2.021 11.699 -8.418 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -5.235 10.517 -9.308 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -5.729 12.060 -10.012 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -2.672 13.672 -9.324 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -4.287 13.835 -10.021 1.00 0.00 H new ATOM 883 N CYS A 59 1.527 6.230 -6.592 1.00 0.00 N ATOM 884 CA CYS A 59 2.385 5.143 -7.034 1.00 0.00 C ATOM 885 C CYS A 59 1.946 3.799 -6.450 1.00 0.00 C ATOM 886 O CYS A 59 2.487 2.755 -6.812 1.00 0.00 O ATOM 887 CB CYS A 59 3.828 5.437 -6.629 1.00 0.00 C ATOM 888 SG CYS A 59 4.135 5.327 -4.835 1.00 0.00 S ATOM 0 H CYS A 59 1.952 6.843 -5.896 1.00 0.00 H new ATOM 0 HA CYS A 59 2.308 5.073 -8.119 1.00 0.00 H new ATOM 0 HB2 CYS A 59 4.488 4.738 -7.143 1.00 0.00 H new ATOM 0 HB3 CYS A 59 4.094 6.437 -6.972 1.00 0.00 H new ATOM 893 N ASN A 60 0.974 3.826 -5.540 1.00 0.00 N ATOM 894 CA ASN A 60 0.490 2.602 -4.912 1.00 0.00 C ATOM 895 C ASN A 60 -0.973 2.332 -5.260 1.00 0.00 C ATOM 896 O ASN A 60 -1.635 1.525 -4.609 1.00 0.00 O ATOM 897 CB ASN A 60 0.654 2.692 -3.395 1.00 0.00 C ATOM 898 CG ASN A 60 -0.003 3.930 -2.816 1.00 0.00 C ATOM 899 OD1 ASN A 60 -0.754 4.626 -3.500 1.00 0.00 O ATOM 900 ND2 ASN A 60 0.279 4.214 -1.550 1.00 0.00 N ATOM 0 H ASN A 60 0.510 4.677 -5.224 1.00 0.00 H new ATOM 0 HA ASN A 60 1.085 1.773 -5.296 1.00 0.00 H new ATOM 0 HB2 ASN A 60 0.222 1.805 -2.932 1.00 0.00 H new ATOM 0 HB3 ASN A 60 1.715 2.697 -3.146 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -0.132 5.036 -1.108 1.00 0.00 H new ATOM 0 HD22 ASN A 60 0.907 3.610 -1.019 1.00 0.00 H new ATOM 907 N ASN A 61 -1.476 3.011 -6.287 1.00 0.00 N ATOM 908 CA ASN A 61 -2.856 2.838 -6.709 1.00 0.00 C ATOM 909 C ASN A 61 -3.014 1.584 -7.566 1.00 0.00 C ATOM 910 O ASN A 61 -4.153 1.080 -7.671 1.00 0.00 O ATOM 911 CB ASN A 61 -3.325 4.085 -7.471 1.00 0.00 C ATOM 912 CG ASN A 61 -3.022 4.035 -8.960 1.00 0.00 C ATOM 913 OD1 ASN A 61 -1.870 3.479 -9.316 1.00 0.00 O flip ATOM 914 ND2 ASN A 61 -3.817 4.492 -9.781 1.00 0.00 N flip ATOM 915 OXT ASN A 61 -2.000 1.119 -8.126 1.00 0.00 O ATOM 0 H ASN A 61 -0.946 3.685 -6.840 1.00 0.00 H new ATOM 0 HA ASN A 61 -3.479 2.711 -5.824 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -4.399 4.204 -7.331 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -2.848 4.965 -7.040 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -4.692 4.911 -9.465 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -3.601 4.452 -10.777 1.00 0.00 H new TER 922 ASN A 61