USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=17 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 29 SER OG : rot 180:sc= 0.922 USER MOD Set 1.2: A 34 THR OG1 : rot -64:sc= 1.06 USER MOD Set 2.1: A 25 LYS NZ :NH3+ -111:sc= 0.195 (180deg=-0.288) USER MOD Set 2.2: A 52 ASN :FLIP amide:sc= -0.744 F(o=-2.2,f=-0.55) USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HE2:sc= -0.773 K(o=-0.77,f=-7.5!) USER MOD Single : A 5 ASN : amide:sc= -2.1 K(o=-2.1,f=-5.5!) USER MOD Single : A 6 GLN : amide:sc= -3.07 X(o=-3.1,f=-3.5!) USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 8 SER OG : rot 29:sc= 0.527 USER MOD Single : A 9 SER OG : rot 78:sc= 1.14 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.186 USER MOD Single : A 14 THR OG1 : rot 134:sc= 0.45 USER MOD Single : A 15 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0454) USER MOD Single : A 16 THR OG1 : rot 33:sc= 1.26 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.259 USER MOD Single : A 22 ASN : amide:sc= -0.543 K(o=-0.54,f=-2.8!) USER MOD Single : A 24 TYR OH : rot 180:sc= -0.167 USER MOD Single : A 26 LYS NZ :NH3+ 170:sc= -0.347 (180deg=-0.652) USER MOD Single : A 31 HIS : no HE2:sc= 1.1 K(o=1.1,f=-6.2!) 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= -0.056 X(o=-0.056,f=0) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -2.27 K(o=-2.3,f=-11!) USER MOD Single : A 61 ASN : amide:sc= 1.04 K(o=1,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.881 14.264 0.852 1.00 0.00 N ATOM 2 CA LEU A 1 3.240 13.519 -0.263 1.00 0.00 C ATOM 3 C LEU A 1 1.812 13.114 0.095 1.00 0.00 C ATOM 4 O LEU A 1 1.453 13.040 1.270 1.00 0.00 O ATOM 5 CB LEU A 1 4.084 12.279 -0.567 1.00 0.00 C ATOM 6 CG LEU A 1 4.514 12.132 -2.029 1.00 0.00 C ATOM 7 CD1 LEU A 1 5.909 11.535 -2.118 1.00 0.00 C ATOM 8 CD2 LEU A 1 3.516 11.277 -2.794 1.00 0.00 C ATOM 0 H1 LEU A 1 4.850 14.527 0.582 1.00 0.00 H new ATOM 0 H2 LEU A 1 3.333 15.124 1.055 1.00 0.00 H new ATOM 0 H3 LEU A 1 3.909 13.663 1.700 1.00 0.00 H new ATOM 0 HA LEU A 1 3.187 14.161 -1.142 1.00 0.00 H new ATOM 0 HB2 LEU A 1 4.977 12.303 0.058 1.00 0.00 H new ATOM 0 HB3 LEU A 1 3.518 11.393 -0.280 1.00 0.00 H new ATOM 0 HG LEU A 1 4.536 13.123 -2.483 1.00 0.00 H new ATOM 0 HD11 LEU A 1 6.197 11.438 -3.165 1.00 0.00 H new ATOM 0 HD12 LEU A 1 6.617 12.186 -1.605 1.00 0.00 H new ATOM 0 HD13 LEU A 1 5.915 10.552 -1.648 1.00 0.00 H new ATOM 0 HD21 LEU A 1 3.837 11.183 -3.831 1.00 0.00 H new ATOM 0 HD22 LEU A 1 3.461 10.288 -2.340 1.00 0.00 H new ATOM 0 HD23 LEU A 1 2.533 11.747 -2.760 1.00 0.00 H new ATOM 22 N GLU A 2 1.003 12.854 -0.927 1.00 0.00 N ATOM 23 CA GLU A 2 -0.386 12.457 -0.720 1.00 0.00 C ATOM 24 C GLU A 2 -0.651 11.074 -1.308 1.00 0.00 C ATOM 25 O GLU A 2 -1.321 10.939 -2.332 1.00 0.00 O ATOM 26 CB GLU A 2 -1.330 13.482 -1.353 1.00 0.00 C ATOM 27 CG GLU A 2 -2.799 13.206 -1.080 1.00 0.00 C ATOM 28 CD GLU A 2 -3.719 14.137 -1.845 1.00 0.00 C ATOM 29 OE1 GLU A 2 -3.381 14.495 -2.993 1.00 0.00 O ATOM 30 OE2 GLU A 2 -4.778 14.508 -1.297 1.00 0.00 O ATOM 0 H GLU A 2 1.284 12.911 -1.906 1.00 0.00 H new ATOM 0 HA GLU A 2 -0.570 12.417 0.354 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -1.080 14.474 -0.978 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -1.166 13.498 -2.430 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -3.027 12.174 -1.348 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -2.992 13.308 -0.012 1.00 0.00 H new ATOM 37 N CYS A 3 -0.118 10.047 -0.654 1.00 0.00 N ATOM 38 CA CYS A 3 -0.293 8.677 -1.105 1.00 0.00 C ATOM 39 C CYS A 3 -1.658 8.137 -0.691 1.00 0.00 C ATOM 40 O CYS A 3 -2.482 8.862 -0.136 1.00 0.00 O ATOM 41 CB CYS A 3 0.810 7.797 -0.523 1.00 0.00 C ATOM 42 SG CYS A 3 2.494 8.273 -1.030 1.00 0.00 S ATOM 0 H CYS A 3 0.441 10.142 0.194 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.234 8.663 -2.193 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.748 7.829 0.565 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.631 6.764 -0.823 1.00 0.00 H new ATOM 47 N HIS A 4 -1.885 6.855 -0.961 1.00 0.00 N ATOM 48 CA HIS A 4 -3.147 6.212 -0.613 1.00 0.00 C ATOM 49 C HIS A 4 -3.020 5.453 0.704 1.00 0.00 C ATOM 50 O HIS A 4 -1.954 5.435 1.319 1.00 0.00 O ATOM 51 CB HIS A 4 -3.580 5.259 -1.727 1.00 0.00 C ATOM 52 CG HIS A 4 -4.055 5.963 -2.960 1.00 0.00 C ATOM 53 ND1 HIS A 4 -5.207 6.721 -2.996 1.00 0.00 N ATOM 54 CD2 HIS A 4 -3.529 6.023 -4.206 1.00 0.00 C ATOM 55 CE1 HIS A 4 -5.368 7.215 -4.210 1.00 0.00 C ATOM 56 NE2 HIS A 4 -4.363 6.807 -4.964 1.00 0.00 N ATOM 0 H HIS A 4 -1.211 6.241 -1.420 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.905 6.987 -0.495 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.743 4.611 -1.987 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -4.377 4.615 -1.355 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -5.836 6.876 -2.208 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -2.622 5.543 -4.542 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.183 7.846 -4.532 1.00 0.00 H new ATOM 65 N ASN A 5 -4.112 4.828 1.134 1.00 0.00 N ATOM 66 CA ASN A 5 -4.111 4.071 2.381 1.00 0.00 C ATOM 67 C ASN A 5 -5.437 3.346 2.587 1.00 0.00 C ATOM 68 O ASN A 5 -5.915 3.218 3.715 1.00 0.00 O ATOM 69 CB ASN A 5 -3.838 5.001 3.564 1.00 0.00 C ATOM 70 CG ASN A 5 -4.820 6.155 3.629 1.00 0.00 C ATOM 71 OD1 ASN A 5 -5.218 6.706 2.603 1.00 0.00 O ATOM 72 ND2 ASN A 5 -5.215 6.527 4.841 1.00 0.00 N ATOM 0 H ASN A 5 -5.004 4.831 0.640 1.00 0.00 H new ATOM 0 HA ASN A 5 -3.319 3.325 2.319 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -3.890 4.430 4.491 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -2.824 5.394 3.488 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -5.874 7.298 4.948 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -4.859 6.042 5.665 1.00 0.00 H new ATOM 79 N GLN A 6 -6.027 2.869 1.496 1.00 0.00 N ATOM 80 CA GLN A 6 -7.298 2.156 1.568 1.00 0.00 C ATOM 81 C GLN A 6 -7.232 0.839 0.801 1.00 0.00 C ATOM 82 O GLN A 6 -6.999 0.824 -0.408 1.00 0.00 O ATOM 83 CB GLN A 6 -8.432 3.025 1.019 1.00 0.00 C ATOM 84 CG GLN A 6 -8.125 3.651 -0.331 1.00 0.00 C ATOM 85 CD GLN A 6 -8.575 2.784 -1.492 1.00 0.00 C ATOM 86 OE1 GLN A 6 -9.564 2.058 -1.394 1.00 0.00 O ATOM 87 NE2 GLN A 6 -7.847 2.856 -2.601 1.00 0.00 N ATOM 0 H GLN A 6 -5.647 2.963 0.554 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.498 1.934 2.616 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -9.333 2.418 0.931 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -8.650 3.817 1.735 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -8.615 4.623 -0.397 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -7.052 3.829 -0.409 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -7.035 3.472 -2.639 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -8.101 2.296 -3.415 1.00 0.00 H new ATOM 96 N GLN A 7 -7.443 -0.263 1.513 1.00 0.00 N ATOM 97 CA GLN A 7 -7.415 -1.584 0.910 1.00 0.00 C ATOM 98 C GLN A 7 -8.736 -1.872 0.195 1.00 0.00 C ATOM 99 O GLN A 7 -9.454 -0.947 -0.181 1.00 0.00 O ATOM 100 CB GLN A 7 -7.146 -2.630 1.993 1.00 0.00 C ATOM 101 CG GLN A 7 -8.302 -2.822 2.961 1.00 0.00 C ATOM 102 CD GLN A 7 -7.939 -3.711 4.134 1.00 0.00 C ATOM 103 OE1 GLN A 7 -7.023 -4.529 4.048 1.00 0.00 O ATOM 104 NE2 GLN A 7 -8.658 -3.554 5.240 1.00 0.00 N ATOM 0 H GLN A 7 -7.636 -0.263 2.515 1.00 0.00 H new ATOM 0 HA GLN A 7 -6.616 -1.626 0.169 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -6.922 -3.584 1.516 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.259 -2.338 2.555 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -8.625 -1.850 3.333 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -9.148 -3.257 2.429 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -9.408 -2.864 5.267 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.460 -4.124 6.062 1.00 0.00 H new ATOM 113 N SER A 8 -9.058 -3.153 0.011 1.00 0.00 N ATOM 114 CA SER A 8 -10.299 -3.535 -0.658 1.00 0.00 C ATOM 115 C SER A 8 -11.484 -2.765 -0.084 1.00 0.00 C ATOM 116 O SER A 8 -11.830 -2.922 1.088 1.00 0.00 O ATOM 117 CB SER A 8 -10.543 -5.035 -0.525 1.00 0.00 C ATOM 118 OG SER A 8 -10.638 -5.420 0.835 1.00 0.00 O ATOM 0 H SER A 8 -8.481 -3.937 0.314 1.00 0.00 H new ATOM 0 HA SER A 8 -10.199 -3.286 -1.715 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.461 -5.304 -1.047 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.731 -5.582 -1.005 1.00 0.00 H new ATOM 0 HG SER A 8 -10.977 -4.669 1.365 1.00 0.00 H new ATOM 124 N SER A 9 -12.093 -1.929 -0.922 1.00 0.00 N ATOM 125 CA SER A 9 -13.237 -1.113 -0.528 1.00 0.00 C ATOM 126 C SER A 9 -13.384 0.066 -1.480 1.00 0.00 C ATOM 127 O SER A 9 -12.531 0.953 -1.519 1.00 0.00 O ATOM 128 CB SER A 9 -13.081 -0.595 0.907 1.00 0.00 C ATOM 129 OG SER A 9 -13.705 -1.467 1.834 1.00 0.00 O ATOM 0 H SER A 9 -11.807 -1.799 -1.892 1.00 0.00 H new ATOM 0 HA SER A 9 -14.129 -1.738 -0.574 1.00 0.00 H new ATOM 0 HB2 SER A 9 -12.023 -0.498 1.149 1.00 0.00 H new ATOM 0 HB3 SER A 9 -13.518 0.400 0.988 1.00 0.00 H new ATOM 0 HG SER A 9 -13.130 -2.246 1.989 1.00 0.00 H new ATOM 135 N GLN A 10 -14.463 0.065 -2.253 1.00 0.00 N ATOM 136 CA GLN A 10 -14.722 1.131 -3.216 1.00 0.00 C ATOM 137 C GLN A 10 -14.579 2.509 -2.574 1.00 0.00 C ATOM 138 O GLN A 10 -14.262 2.630 -1.391 1.00 0.00 O ATOM 139 CB GLN A 10 -16.118 0.979 -3.812 1.00 0.00 C ATOM 140 CG GLN A 10 -16.150 0.109 -5.054 1.00 0.00 C ATOM 141 CD GLN A 10 -16.292 0.917 -6.329 1.00 0.00 C ATOM 142 OE1 GLN A 10 -15.303 1.377 -6.900 1.00 0.00 O ATOM 143 NE2 GLN A 10 -17.528 1.094 -6.784 1.00 0.00 N ATOM 0 H GLN A 10 -15.176 -0.664 -2.232 1.00 0.00 H new ATOM 0 HA GLN A 10 -13.980 1.047 -4.010 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -16.782 0.551 -3.060 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -16.510 1.966 -4.058 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -15.235 -0.482 -5.103 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -16.980 -0.594 -4.979 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -18.319 0.695 -6.279 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -17.685 1.629 -7.638 1.00 0.00 H new ATOM 152 N ALA A 11 -14.814 3.547 -3.368 1.00 0.00 N ATOM 153 CA ALA A 11 -14.707 4.918 -2.882 1.00 0.00 C ATOM 154 C ALA A 11 -13.312 5.187 -2.321 1.00 0.00 C ATOM 155 O ALA A 11 -13.145 5.409 -1.122 1.00 0.00 O ATOM 156 CB ALA A 11 -15.770 5.193 -1.829 1.00 0.00 C ATOM 0 H ALA A 11 -15.079 3.466 -4.350 1.00 0.00 H new ATOM 0 HA ALA A 11 -14.870 5.593 -3.722 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -15.676 6.220 -1.477 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -16.759 5.047 -2.264 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -15.638 4.509 -0.991 1.00 0.00 H new ATOM 162 N PRO A 12 -12.287 5.161 -3.189 1.00 0.00 N ATOM 163 CA PRO A 12 -10.892 5.392 -2.792 1.00 0.00 C ATOM 164 C PRO A 12 -10.721 6.627 -1.915 1.00 0.00 C ATOM 165 O PRO A 12 -11.661 7.396 -1.716 1.00 0.00 O ATOM 166 CB PRO A 12 -10.187 5.581 -4.132 1.00 0.00 C ATOM 167 CG PRO A 12 -10.968 4.718 -5.054 1.00 0.00 C ATOM 168 CD PRO A 12 -12.400 4.894 -4.636 1.00 0.00 C ATOM 0 HA PRO A 12 -10.497 4.575 -2.189 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.200 6.624 -4.450 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.142 5.275 -4.083 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.821 5.016 -6.092 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.659 3.676 -4.975 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.877 5.720 -5.164 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -12.993 4.002 -4.838 1.00 0.00 H new ATOM 176 N THR A 13 -9.511 6.812 -1.393 1.00 0.00 N ATOM 177 CA THR A 13 -9.214 7.955 -0.538 1.00 0.00 C ATOM 178 C THR A 13 -7.756 8.380 -0.688 1.00 0.00 C ATOM 179 O THR A 13 -6.970 7.710 -1.357 1.00 0.00 O ATOM 180 CB THR A 13 -9.511 7.617 0.924 1.00 0.00 C ATOM 181 OG1 THR A 13 -10.521 6.629 1.014 1.00 0.00 O ATOM 182 CG2 THR A 13 -9.964 8.814 1.733 1.00 0.00 C ATOM 0 H THR A 13 -8.722 6.185 -1.548 1.00 0.00 H new ATOM 0 HA THR A 13 -9.850 8.784 -0.847 1.00 0.00 H new ATOM 0 HB THR A 13 -8.569 7.256 1.336 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.696 6.425 1.956 1.00 0.00 H new ATOM 0 HG21 THR A 13 -10.158 8.506 2.760 1.00 0.00 H new ATOM 0 HG22 THR A 13 -9.184 9.576 1.723 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.876 9.223 1.298 1.00 0.00 H new ATOM 190 N THR A 14 -7.402 9.498 -0.062 1.00 0.00 N ATOM 191 CA THR A 14 -6.038 10.010 -0.128 1.00 0.00 C ATOM 192 C THR A 14 -5.584 10.534 1.231 1.00 0.00 C ATOM 193 O THR A 14 -6.342 11.203 1.935 1.00 0.00 O ATOM 194 CB THR A 14 -5.940 11.123 -1.173 1.00 0.00 C ATOM 195 OG1 THR A 14 -6.693 12.253 -0.775 1.00 0.00 O ATOM 196 CG2 THR A 14 -6.429 10.702 -2.543 1.00 0.00 C ATOM 0 H THR A 14 -8.040 10.066 0.496 1.00 0.00 H new ATOM 0 HA THR A 14 -5.383 9.188 -0.417 1.00 0.00 H new ATOM 0 HB THR A 14 -4.879 11.362 -1.242 1.00 0.00 H new ATOM 0 HG1 THR A 14 -6.158 13.064 -0.902 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.332 11.537 -3.236 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.832 9.863 -2.900 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.475 10.402 -2.480 1.00 0.00 H new ATOM 204 N LYS A 15 -4.344 10.226 1.594 1.00 0.00 N ATOM 205 CA LYS A 15 -3.787 10.664 2.867 1.00 0.00 C ATOM 206 C LYS A 15 -2.338 11.111 2.701 1.00 0.00 C ATOM 207 O LYS A 15 -1.641 10.663 1.790 1.00 0.00 O ATOM 208 CB LYS A 15 -3.870 9.539 3.901 1.00 0.00 C ATOM 209 CG LYS A 15 -3.941 10.034 5.336 1.00 0.00 C ATOM 210 CD LYS A 15 -3.481 8.966 6.316 1.00 0.00 C ATOM 211 CE LYS A 15 -3.535 9.465 7.751 1.00 0.00 C ATOM 212 NZ LYS A 15 -2.491 10.493 8.021 1.00 0.00 N ATOM 0 H LYS A 15 -3.705 9.673 1.023 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.374 11.513 3.218 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.749 8.929 3.692 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.000 8.892 3.792 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.320 10.923 5.447 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.964 10.328 5.570 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.110 8.082 6.213 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.463 8.663 6.073 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.520 9.886 7.952 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.402 8.625 8.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.494 10.733 9.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.558 10.118 7.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.692 11.347 7.462 1.00 0.00 H new ATOM 226 N THR A 16 -1.890 11.995 3.585 1.00 0.00 N ATOM 227 CA THR A 16 -0.523 12.502 3.535 1.00 0.00 C ATOM 228 C THR A 16 0.267 12.063 4.762 1.00 0.00 C ATOM 229 O THR A 16 -0.306 11.792 5.818 1.00 0.00 O ATOM 230 CB THR A 16 -0.527 14.028 3.436 1.00 0.00 C ATOM 231 OG1 THR A 16 0.794 14.525 3.306 1.00 0.00 O ATOM 232 CG2 THR A 16 -1.154 14.703 4.637 1.00 0.00 C ATOM 0 H THR A 16 -2.453 12.376 4.345 1.00 0.00 H new ATOM 0 HA THR A 16 -0.041 12.088 2.649 1.00 0.00 H new ATOM 0 HB THR A 16 -1.125 14.259 2.555 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.336 13.884 2.801 1.00 0.00 H new ATOM 0 HG21 THR A 16 -1.125 15.784 4.503 1.00 0.00 H new ATOM 0 HG22 THR A 16 -2.189 14.378 4.738 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.600 14.434 5.536 1.00 0.00 H new ATOM 240 N CYS A 17 1.587 11.995 4.617 1.00 0.00 N ATOM 241 CA CYS A 17 2.457 11.590 5.715 1.00 0.00 C ATOM 242 C CYS A 17 3.195 12.793 6.293 1.00 0.00 C ATOM 243 O CYS A 17 3.341 13.820 5.632 1.00 0.00 O ATOM 244 CB CYS A 17 3.464 10.542 5.238 1.00 0.00 C ATOM 245 SG CYS A 17 2.738 9.222 4.213 1.00 0.00 S ATOM 0 H CYS A 17 2.077 12.215 3.750 1.00 0.00 H new ATOM 0 HA CYS A 17 1.835 11.155 6.497 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.248 11.040 4.667 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.941 10.090 6.108 1.00 0.00 H new ATOM 250 N SER A 18 3.658 12.657 7.531 1.00 0.00 N ATOM 251 CA SER A 18 4.381 13.733 8.199 1.00 0.00 C ATOM 252 C SER A 18 5.804 13.299 8.542 1.00 0.00 C ATOM 253 O SER A 18 6.025 12.572 9.510 1.00 0.00 O ATOM 254 CB SER A 18 3.644 14.159 9.468 1.00 0.00 C ATOM 255 OG SER A 18 2.772 13.138 9.920 1.00 0.00 O ATOM 0 H SER A 18 3.546 11.813 8.092 1.00 0.00 H new ATOM 0 HA SER A 18 4.434 14.582 7.517 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.366 14.396 10.249 1.00 0.00 H new ATOM 0 HB3 SER A 18 3.075 15.068 9.273 1.00 0.00 H new ATOM 0 HG SER A 18 2.314 13.435 10.734 1.00 0.00 H new ATOM 261 N GLY A 19 6.762 13.749 7.740 1.00 0.00 N ATOM 262 CA GLY A 19 8.150 13.396 7.975 1.00 0.00 C ATOM 263 C GLY A 19 8.641 12.317 7.029 1.00 0.00 C ATOM 264 O GLY A 19 9.831 12.244 6.724 1.00 0.00 O ATOM 0 H GLY A 19 6.603 14.351 6.932 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.772 14.284 7.863 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.266 13.054 9.003 1.00 0.00 H new ATOM 268 N GLU A 20 7.722 11.478 6.564 1.00 0.00 N ATOM 269 CA GLU A 20 8.063 10.397 5.648 1.00 0.00 C ATOM 270 C GLU A 20 8.596 10.952 4.329 1.00 0.00 C ATOM 271 O GLU A 20 8.742 12.163 4.170 1.00 0.00 O ATOM 272 CB GLU A 20 6.838 9.522 5.391 1.00 0.00 C ATOM 273 CG GLU A 20 6.567 8.517 6.499 1.00 0.00 C ATOM 274 CD GLU A 20 7.318 7.214 6.301 1.00 0.00 C ATOM 275 OE1 GLU A 20 7.384 6.737 5.148 1.00 0.00 O ATOM 276 OE2 GLU A 20 7.842 6.673 7.297 1.00 0.00 O ATOM 0 H GLU A 20 6.733 11.526 6.807 1.00 0.00 H new ATOM 0 HA GLU A 20 8.845 9.792 6.107 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.964 10.161 5.270 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.974 8.987 4.451 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.850 8.953 7.457 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.497 8.312 6.545 1.00 0.00 H new ATOM 283 N THR A 21 8.883 10.058 3.387 1.00 0.00 N ATOM 284 CA THR A 21 9.399 10.465 2.084 1.00 0.00 C ATOM 285 C THR A 21 8.990 9.479 0.997 1.00 0.00 C ATOM 286 O THR A 21 8.547 9.877 -0.081 1.00 0.00 O ATOM 287 CB THR A 21 10.922 10.587 2.131 1.00 0.00 C ATOM 288 OG1 THR A 21 11.353 11.008 3.414 1.00 0.00 O ATOM 289 CG2 THR A 21 11.477 11.565 1.118 1.00 0.00 C ATOM 0 H THR A 21 8.768 9.051 3.501 1.00 0.00 H new ATOM 0 HA THR A 21 8.969 11.437 1.843 1.00 0.00 H new ATOM 0 HB THR A 21 11.297 9.591 1.894 1.00 0.00 H new ATOM 0 HG1 THR A 21 12.330 11.079 3.424 1.00 0.00 H new ATOM 0 HG21 THR A 21 12.563 11.603 1.206 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.205 11.242 0.113 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.063 12.556 1.304 1.00 0.00 H new ATOM 297 N ASN A 22 9.144 8.193 1.284 1.00 0.00 N ATOM 298 CA ASN A 22 8.795 7.148 0.327 1.00 0.00 C ATOM 299 C ASN A 22 7.524 6.419 0.750 1.00 0.00 C ATOM 300 O ASN A 22 7.236 6.287 1.939 1.00 0.00 O ATOM 301 CB ASN A 22 9.937 6.138 0.181 1.00 0.00 C ATOM 302 CG ASN A 22 11.305 6.751 0.413 1.00 0.00 C ATOM 303 OD1 ASN A 22 11.526 7.930 0.136 1.00 0.00 O ATOM 304 ND2 ASN A 22 12.231 5.948 0.923 1.00 0.00 N ATOM 0 H ASN A 22 9.508 7.847 2.172 1.00 0.00 H new ATOM 0 HA ASN A 22 8.621 7.632 -0.634 1.00 0.00 H new ATOM 0 HB2 ASN A 22 9.786 5.323 0.888 1.00 0.00 H new ATOM 0 HB3 ASN A 22 9.905 5.703 -0.818 1.00 0.00 H new ATOM 0 HD21 ASN A 22 13.171 6.302 1.101 1.00 0.00 H new ATOM 0 HD22 ASN A 22 12.002 4.977 1.137 1.00 0.00 H new ATOM 311 N CYS A 23 6.774 5.937 -0.236 1.00 0.00 N ATOM 312 CA CYS A 23 5.543 5.211 0.015 1.00 0.00 C ATOM 313 C CYS A 23 5.671 3.783 -0.501 1.00 0.00 C ATOM 314 O CYS A 23 6.724 3.398 -1.009 1.00 0.00 O ATOM 315 CB CYS A 23 4.377 5.918 -0.668 1.00 0.00 C ATOM 316 SG CYS A 23 3.682 7.299 0.295 1.00 0.00 S ATOM 0 H CYS A 23 7.004 6.040 -1.224 1.00 0.00 H new ATOM 0 HA CYS A 23 5.355 5.181 1.088 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.710 6.294 -1.635 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.588 5.191 -0.863 1.00 0.00 H new ATOM 321 N TYR A 24 4.610 2.997 -0.374 1.00 0.00 N ATOM 322 CA TYR A 24 4.648 1.617 -0.842 1.00 0.00 C ATOM 323 C TYR A 24 3.254 1.041 -1.048 1.00 0.00 C ATOM 324 O TYR A 24 2.243 1.700 -0.803 1.00 0.00 O ATOM 325 CB TYR A 24 5.426 0.742 0.141 1.00 0.00 C ATOM 326 CG TYR A 24 4.805 0.674 1.518 1.00 0.00 C ATOM 327 CD1 TYR A 24 5.009 1.688 2.444 1.00 0.00 C ATOM 328 CD2 TYR A 24 4.016 -0.407 1.892 1.00 0.00 C ATOM 329 CE1 TYR A 24 4.445 1.627 3.704 1.00 0.00 C ATOM 330 CE2 TYR A 24 3.449 -0.475 3.149 1.00 0.00 C ATOM 331 CZ TYR A 24 3.666 0.544 4.052 1.00 0.00 C ATOM 332 OH TYR A 24 3.103 0.480 5.305 1.00 0.00 O ATOM 0 H TYR A 24 3.725 3.285 0.043 1.00 0.00 H new ATOM 0 HA TYR A 24 5.153 1.622 -1.808 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.500 -0.267 -0.265 1.00 0.00 H new ATOM 0 HB3 TYR A 24 6.442 1.126 0.229 1.00 0.00 H new ATOM 0 HD1 TYR A 24 5.618 2.538 2.175 1.00 0.00 H new ATOM 0 HD2 TYR A 24 3.843 -1.207 1.188 1.00 0.00 H new ATOM 0 HE1 TYR A 24 4.614 2.424 4.413 1.00 0.00 H new ATOM 0 HE2 TYR A 24 2.838 -1.322 3.424 1.00 0.00 H new ATOM 0 HH TYR A 24 2.583 -0.347 5.388 1.00 0.00 H new ATOM 342 N LYS A 25 3.224 -0.210 -1.490 1.00 0.00 N ATOM 343 CA LYS A 25 1.979 -0.929 -1.732 1.00 0.00 C ATOM 344 C LYS A 25 2.238 -2.427 -1.700 1.00 0.00 C ATOM 345 O LYS A 25 3.118 -2.926 -2.400 1.00 0.00 O ATOM 346 CB LYS A 25 1.374 -0.537 -3.081 1.00 0.00 C ATOM 347 CG LYS A 25 -0.140 -0.667 -3.127 1.00 0.00 C ATOM 348 CD LYS A 25 -0.595 -1.503 -4.314 1.00 0.00 C ATOM 349 CE LYS A 25 -0.461 -0.738 -5.621 1.00 0.00 C ATOM 350 NZ LYS A 25 0.744 -1.155 -6.390 1.00 0.00 N ATOM 0 H LYS A 25 4.062 -0.755 -1.691 1.00 0.00 H new ATOM 0 HA LYS A 25 1.270 -0.663 -0.948 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.649 0.493 -3.308 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.808 -1.163 -3.861 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.495 -1.123 -2.203 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.589 0.324 -3.186 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.003 -2.417 -4.364 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.633 -1.803 -4.172 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.352 -0.898 -6.228 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.406 0.330 -5.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.438 -0.380 -6.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.166 -1.995 -5.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.471 -1.382 -7.367 1.00 0.00 H new ATOM 364 N LYS A 26 1.479 -3.143 -0.883 1.00 0.00 N ATOM 365 CA LYS A 26 1.652 -4.583 -0.769 1.00 0.00 C ATOM 366 C LYS A 26 0.383 -5.329 -1.116 1.00 0.00 C ATOM 367 O LYS A 26 -0.714 -4.777 -1.076 1.00 0.00 O ATOM 368 CB LYS A 26 2.086 -4.970 0.641 1.00 0.00 C ATOM 369 CG LYS A 26 1.257 -4.331 1.743 1.00 0.00 C ATOM 370 CD LYS A 26 2.132 -3.642 2.778 1.00 0.00 C ATOM 371 CE LYS A 26 2.535 -4.595 3.890 1.00 0.00 C ATOM 372 NZ LYS A 26 2.974 -5.916 3.360 1.00 0.00 N ATOM 0 H LYS A 26 0.743 -2.754 -0.294 1.00 0.00 H new ATOM 0 HA LYS A 26 2.429 -4.863 -1.480 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.031 -6.054 0.742 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.130 -4.690 0.778 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.570 -3.606 1.307 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.649 -5.094 2.230 1.00 0.00 H new ATOM 0 HD2 LYS A 26 3.025 -3.246 2.295 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.596 -2.793 3.202 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.342 -4.152 4.473 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.694 -4.738 4.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.398 -6.475 4.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.154 -6.425 2.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 3.678 -5.772 2.608 1.00 0.00 H new ATOM 386 N TRP A 27 0.548 -6.598 -1.436 1.00 0.00 N ATOM 387 CA TRP A 27 -0.581 -7.450 -1.767 1.00 0.00 C ATOM 388 C TRP A 27 -0.222 -8.914 -1.629 1.00 0.00 C ATOM 389 O TRP A 27 0.941 -9.300 -1.745 1.00 0.00 O ATOM 390 CB TRP A 27 -1.100 -7.191 -3.176 1.00 0.00 C ATOM 391 CG TRP A 27 -0.051 -7.176 -4.222 1.00 0.00 C ATOM 392 CD1 TRP A 27 0.249 -8.202 -5.041 1.00 0.00 C ATOM 393 CD2 TRP A 27 0.820 -6.094 -4.584 1.00 0.00 C ATOM 394 NE1 TRP A 27 1.258 -7.851 -5.892 1.00 0.00 N ATOM 395 CE2 TRP A 27 1.632 -6.560 -5.634 1.00 0.00 C ATOM 396 CE3 TRP A 27 1.001 -4.782 -4.127 1.00 0.00 C ATOM 397 CZ2 TRP A 27 2.606 -5.768 -6.234 1.00 0.00 C ATOM 398 CZ3 TRP A 27 1.969 -3.998 -4.726 1.00 0.00 C ATOM 399 CH2 TRP A 27 2.760 -4.493 -5.769 1.00 0.00 C ATOM 0 H TRP A 27 1.455 -7.064 -1.474 1.00 0.00 H new ATOM 0 HA TRP A 27 -1.371 -7.203 -1.057 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -1.834 -7.957 -3.426 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -1.621 -6.234 -3.188 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.239 -9.165 -5.027 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.667 -8.454 -6.605 1.00 0.00 H new ATOM 0 HE3 TRP A 27 0.396 -4.391 -3.322 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 3.218 -6.148 -7.039 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 2.118 -2.985 -4.383 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.507 -3.854 -6.215 1.00 0.00 H new ATOM 410 N TRP A 28 -1.235 -9.721 -1.383 1.00 0.00 N ATOM 411 CA TRP A 28 -1.050 -11.153 -1.225 1.00 0.00 C ATOM 412 C TRP A 28 -2.331 -11.896 -1.587 1.00 0.00 C ATOM 413 O TRP A 28 -3.272 -11.301 -2.112 1.00 0.00 O ATOM 414 CB TRP A 28 -0.661 -11.452 0.218 1.00 0.00 C ATOM 415 CG TRP A 28 -1.677 -10.966 1.178 1.00 0.00 C ATOM 416 CD1 TRP A 28 -2.702 -11.682 1.693 1.00 0.00 C ATOM 417 CD2 TRP A 28 -1.780 -9.647 1.730 1.00 0.00 C ATOM 418 NE1 TRP A 28 -3.442 -10.898 2.529 1.00 0.00 N ATOM 419 CE2 TRP A 28 -2.897 -9.647 2.577 1.00 0.00 C ATOM 420 CE3 TRP A 28 -1.037 -8.471 1.596 1.00 0.00 C ATOM 421 CZ2 TRP A 28 -3.296 -8.521 3.289 1.00 0.00 C ATOM 422 CZ3 TRP A 28 -1.432 -7.351 2.303 1.00 0.00 C ATOM 423 CH2 TRP A 28 -2.553 -7.383 3.142 1.00 0.00 C ATOM 0 H TRP A 28 -2.201 -9.408 -1.287 1.00 0.00 H new ATOM 0 HA TRP A 28 -0.257 -11.489 -1.893 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.529 -12.527 0.343 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.299 -10.985 0.439 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.905 -12.720 1.475 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -4.273 -11.199 3.039 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -0.171 -8.438 0.952 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.161 -8.545 3.935 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -0.867 -6.436 2.207 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -2.836 -6.492 3.683 1.00 0.00 H new ATOM 434 N SER A 29 -2.368 -13.192 -1.300 1.00 0.00 N ATOM 435 CA SER A 29 -3.544 -14.005 -1.593 1.00 0.00 C ATOM 436 C SER A 29 -3.700 -15.112 -0.558 1.00 0.00 C ATOM 437 O SER A 29 -2.711 -15.649 -0.059 1.00 0.00 O ATOM 438 CB SER A 29 -3.441 -14.607 -2.995 1.00 0.00 C ATOM 439 OG SER A 29 -3.333 -13.593 -3.978 1.00 0.00 O ATOM 0 H SER A 29 -1.599 -13.702 -0.866 1.00 0.00 H new ATOM 0 HA SER A 29 -4.423 -13.362 -1.551 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.573 -15.264 -3.049 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.319 -15.221 -3.196 1.00 0.00 H new ATOM 0 HG SER A 29 -3.267 -14.003 -4.865 1.00 0.00 H new ATOM 445 N ASP A 30 -4.945 -15.454 -0.232 1.00 0.00 N ATOM 446 CA ASP A 30 -5.200 -16.502 0.752 1.00 0.00 C ATOM 447 C ASP A 30 -6.618 -17.070 0.626 1.00 0.00 C ATOM 448 O ASP A 30 -6.845 -18.018 -0.125 1.00 0.00 O ATOM 449 CB ASP A 30 -4.953 -15.966 2.167 1.00 0.00 C ATOM 450 CG ASP A 30 -5.237 -17.001 3.240 1.00 0.00 C ATOM 451 OD1 ASP A 30 -6.422 -17.181 3.591 1.00 0.00 O ATOM 452 OD2 ASP A 30 -4.275 -17.628 3.729 1.00 0.00 O ATOM 0 H ASP A 30 -5.782 -15.027 -0.629 1.00 0.00 H new ATOM 0 HA ASP A 30 -4.508 -17.321 0.556 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.918 -15.635 2.251 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.581 -15.091 2.335 1.00 0.00 H new ATOM 457 N HIS A 31 -7.567 -16.502 1.371 1.00 0.00 N ATOM 458 CA HIS A 31 -8.948 -16.977 1.339 1.00 0.00 C ATOM 459 C HIS A 31 -9.873 -15.955 0.686 1.00 0.00 C ATOM 460 O HIS A 31 -10.822 -16.319 -0.007 1.00 0.00 O ATOM 461 CB HIS A 31 -9.433 -17.284 2.757 1.00 0.00 C ATOM 462 CG HIS A 31 -9.456 -16.084 3.653 1.00 0.00 C ATOM 463 ND1 HIS A 31 -8.314 -15.501 4.162 1.00 0.00 N ATOM 464 CD2 HIS A 31 -10.493 -15.355 4.132 1.00 0.00 C ATOM 465 CE1 HIS A 31 -8.647 -14.467 4.914 1.00 0.00 C ATOM 466 NE2 HIS A 31 -9.963 -14.357 4.912 1.00 0.00 N ATOM 0 H HIS A 31 -7.405 -15.716 2.001 1.00 0.00 H new ATOM 0 HA HIS A 31 -8.973 -17.888 0.742 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -10.436 -17.709 2.706 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -8.787 -18.044 3.197 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -7.361 -15.819 3.985 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -11.541 -15.527 3.937 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -7.960 -13.821 5.441 1.00 0.00 H new ATOM 475 N ARG A 32 -9.591 -14.677 0.909 1.00 0.00 N ATOM 476 CA ARG A 32 -10.403 -13.607 0.340 1.00 0.00 C ATOM 477 C ARG A 32 -9.851 -13.163 -1.012 1.00 0.00 C ATOM 478 O ARG A 32 -9.990 -12.003 -1.398 1.00 0.00 O ATOM 479 CB ARG A 32 -10.458 -12.417 1.302 1.00 0.00 C ATOM 480 CG ARG A 32 -11.759 -12.331 2.084 1.00 0.00 C ATOM 481 CD ARG A 32 -11.748 -11.167 3.062 1.00 0.00 C ATOM 482 NE ARG A 32 -11.870 -11.617 4.446 1.00 0.00 N ATOM 483 CZ ARG A 32 -13.022 -11.964 5.014 1.00 0.00 C ATOM 484 NH1 ARG A 32 -14.153 -11.918 4.321 1.00 0.00 N ATOM 485 NH2 ARG A 32 -13.043 -12.363 6.279 1.00 0.00 N ATOM 0 H ARG A 32 -8.808 -14.356 1.479 1.00 0.00 H new ATOM 0 HA ARG A 32 -11.412 -13.990 0.188 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.626 -12.487 2.003 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -10.321 -11.495 0.736 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -12.593 -12.218 1.392 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -11.920 -13.262 2.627 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.823 -10.603 2.944 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -12.568 -10.488 2.827 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.022 -11.668 5.010 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -14.142 -11.615 3.347 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -15.033 -12.185 4.762 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -12.176 -12.404 6.815 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -13.926 -12.629 6.715 1.00 0.00 H new ATOM 499 N GLY A 33 -9.223 -14.092 -1.726 1.00 0.00 N ATOM 500 CA GLY A 33 -8.659 -13.771 -3.019 1.00 0.00 C ATOM 501 C GLY A 33 -7.316 -13.083 -2.899 1.00 0.00 C ATOM 502 O GLY A 33 -6.365 -13.659 -2.368 1.00 0.00 O ATOM 0 H GLY A 33 -9.096 -15.060 -1.430 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.547 -14.685 -3.602 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -9.348 -13.127 -3.565 1.00 0.00 H new ATOM 506 N THR A 34 -7.242 -11.849 -3.386 1.00 0.00 N ATOM 507 CA THR A 34 -6.008 -11.077 -3.328 1.00 0.00 C ATOM 508 C THR A 34 -6.242 -9.722 -2.665 1.00 0.00 C ATOM 509 O THR A 34 -7.018 -8.903 -3.161 1.00 0.00 O ATOM 510 CB THR A 34 -5.440 -10.879 -4.734 1.00 0.00 C ATOM 511 OG1 THR A 34 -5.269 -12.125 -5.386 1.00 0.00 O ATOM 512 CG2 THR A 34 -4.104 -10.167 -4.746 1.00 0.00 C ATOM 0 H THR A 34 -8.023 -11.362 -3.826 1.00 0.00 H new ATOM 0 HA THR A 34 -5.289 -11.634 -2.728 1.00 0.00 H new ATOM 0 HB THR A 34 -6.169 -10.258 -5.254 1.00 0.00 H new ATOM 0 HG1 THR A 34 -4.595 -12.653 -4.910 1.00 0.00 H new ATOM 0 HG21 THR A 34 -3.758 -10.059 -5.774 1.00 0.00 H new ATOM 0 HG22 THR A 34 -4.213 -9.181 -4.295 1.00 0.00 H new ATOM 0 HG23 THR A 34 -3.377 -10.747 -4.178 1.00 0.00 H new ATOM 520 N ILE A 35 -5.566 -9.490 -1.543 1.00 0.00 N ATOM 521 CA ILE A 35 -5.700 -8.234 -0.814 1.00 0.00 C ATOM 522 C ILE A 35 -4.536 -7.297 -1.122 1.00 0.00 C ATOM 523 O ILE A 35 -3.439 -7.747 -1.449 1.00 0.00 O ATOM 524 CB ILE A 35 -5.762 -8.471 0.707 1.00 0.00 C ATOM 525 CG1 ILE A 35 -6.774 -9.570 1.033 1.00 0.00 C ATOM 526 CG2 ILE A 35 -6.119 -7.181 1.431 1.00 0.00 C ATOM 527 CD1 ILE A 35 -6.810 -9.942 2.500 1.00 0.00 C ATOM 0 H ILE A 35 -4.920 -10.156 -1.119 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.633 -7.775 -1.141 1.00 0.00 H new ATOM 0 HB ILE A 35 -4.779 -8.796 1.049 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -7.767 -9.242 0.725 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -6.536 -10.458 0.447 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.159 -7.365 2.505 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -5.363 -6.424 1.220 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.091 -6.828 1.087 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -7.550 -10.727 2.658 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -5.828 -10.301 2.809 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.078 -9.066 3.091 1.00 0.00 H new ATOM 539 N ILE A 36 -4.784 -5.993 -1.019 1.00 0.00 N ATOM 540 CA ILE A 36 -3.755 -4.995 -1.289 1.00 0.00 C ATOM 541 C ILE A 36 -3.852 -3.822 -0.312 1.00 0.00 C ATOM 542 O ILE A 36 -4.927 -3.255 -0.121 1.00 0.00 O ATOM 543 CB ILE A 36 -3.861 -4.458 -2.737 1.00 0.00 C ATOM 544 CG1 ILE A 36 -5.103 -3.574 -2.899 1.00 0.00 C ATOM 545 CG2 ILE A 36 -3.898 -5.612 -3.730 1.00 0.00 C ATOM 546 CD1 ILE A 36 -5.316 -3.080 -4.314 1.00 0.00 C ATOM 0 H ILE A 36 -5.688 -5.604 -0.751 1.00 0.00 H new ATOM 0 HA ILE A 36 -2.792 -5.489 -1.161 1.00 0.00 H new ATOM 0 HB ILE A 36 -2.980 -3.850 -2.941 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -5.982 -4.136 -2.583 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -5.017 -2.716 -2.233 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -3.973 -5.218 -4.743 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -2.986 -6.202 -3.636 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.762 -6.244 -3.522 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -6.213 -2.461 -4.352 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -4.454 -2.490 -4.627 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -5.435 -3.932 -4.983 1.00 0.00 H new ATOM 558 N GLU A 37 -2.728 -3.455 0.306 1.00 0.00 N ATOM 559 CA GLU A 37 -2.711 -2.346 1.253 1.00 0.00 C ATOM 560 C GLU A 37 -1.624 -1.336 0.894 1.00 0.00 C ATOM 561 O GLU A 37 -0.741 -1.622 0.086 1.00 0.00 O ATOM 562 CB GLU A 37 -2.505 -2.857 2.682 1.00 0.00 C ATOM 563 CG GLU A 37 -1.915 -4.252 2.753 1.00 0.00 C ATOM 564 CD GLU A 37 -1.309 -4.563 4.108 1.00 0.00 C ATOM 565 OE1 GLU A 37 -1.705 -3.913 5.098 1.00 0.00 O ATOM 566 OE2 GLU A 37 -0.437 -5.455 4.178 1.00 0.00 O ATOM 0 H GLU A 37 -1.825 -3.908 0.167 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.678 -1.845 1.197 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.849 -2.168 3.214 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -3.463 -2.851 3.202 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.693 -4.983 2.531 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -1.150 -4.358 1.984 1.00 0.00 H new ATOM 573 N ARG A 38 -1.701 -0.154 1.497 1.00 0.00 N ATOM 574 CA ARG A 38 -0.728 0.901 1.239 1.00 0.00 C ATOM 575 C ARG A 38 -0.145 1.439 2.542 1.00 0.00 C ATOM 576 O ARG A 38 -0.534 1.014 3.629 1.00 0.00 O ATOM 577 CB ARG A 38 -1.382 2.039 0.453 1.00 0.00 C ATOM 578 CG ARG A 38 -1.725 1.671 -0.981 1.00 0.00 C ATOM 579 CD ARG A 38 -3.133 1.108 -1.093 1.00 0.00 C ATOM 580 NE ARG A 38 -3.877 1.712 -2.196 1.00 0.00 N ATOM 581 CZ ARG A 38 -4.959 1.167 -2.749 1.00 0.00 C ATOM 582 NH1 ARG A 38 -5.427 0.007 -2.305 1.00 0.00 N ATOM 583 NH2 ARG A 38 -5.574 1.784 -3.748 1.00 0.00 N ATOM 0 H ARG A 38 -2.427 0.097 2.168 1.00 0.00 H new ATOM 0 HA ARG A 38 0.084 0.476 0.649 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -2.292 2.348 0.967 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.711 2.898 0.448 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.634 2.553 -1.615 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -1.009 0.937 -1.350 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -3.082 0.029 -1.238 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -3.667 1.279 -0.158 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.548 2.604 -2.564 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.958 -0.472 -1.536 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.256 -0.406 -2.732 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.218 2.676 -4.093 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.403 1.367 -4.172 1.00 0.00 H new ATOM 597 N GLY A 39 0.791 2.377 2.422 1.00 0.00 N ATOM 598 CA GLY A 39 1.412 2.959 3.597 1.00 0.00 C ATOM 599 C GLY A 39 2.546 3.902 3.244 1.00 0.00 C ATOM 600 O GLY A 39 2.757 4.219 2.074 1.00 0.00 O ATOM 0 H GLY A 39 1.129 2.743 1.532 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.660 3.499 4.172 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.791 2.162 4.237 1.00 0.00 H new ATOM 604 N CYS A 40 3.277 4.353 4.259 1.00 0.00 N ATOM 605 CA CYS A 40 4.395 5.266 4.048 1.00 0.00 C ATOM 606 C CYS A 40 5.704 4.648 4.531 1.00 0.00 C ATOM 607 O CYS A 40 5.946 4.543 5.734 1.00 0.00 O ATOM 608 CB CYS A 40 4.140 6.590 4.773 1.00 0.00 C ATOM 609 SG CYS A 40 4.330 8.063 3.718 1.00 0.00 S ATOM 0 H CYS A 40 3.115 4.101 5.234 1.00 0.00 H new ATOM 0 HA CYS A 40 4.481 5.456 2.978 1.00 0.00 H new ATOM 0 HB2 CYS A 40 3.131 6.578 5.184 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.827 6.669 5.616 1.00 0.00 H new ATOM 614 N GLY A 41 6.543 4.239 3.585 1.00 0.00 N ATOM 615 CA GLY A 41 7.816 3.636 3.934 1.00 0.00 C ATOM 616 C GLY A 41 8.277 2.621 2.906 1.00 0.00 C ATOM 617 O GLY A 41 7.812 2.626 1.765 1.00 0.00 O ATOM 0 H GLY A 41 6.364 4.314 2.584 1.00 0.00 H new ATOM 0 HA2 GLY A 41 8.570 4.417 4.033 1.00 0.00 H new ATOM 0 HA3 GLY A 41 7.731 3.151 4.906 1.00 0.00 H new ATOM 621 N CYS A 42 9.194 1.746 3.308 1.00 0.00 N ATOM 622 CA CYS A 42 9.717 0.720 2.413 1.00 0.00 C ATOM 623 C CYS A 42 10.350 -0.423 3.207 1.00 0.00 C ATOM 624 O CYS A 42 11.519 -0.753 3.013 1.00 0.00 O ATOM 625 CB CYS A 42 10.741 1.327 1.452 1.00 0.00 C ATOM 626 SG CYS A 42 11.286 0.193 0.135 1.00 0.00 S ATOM 0 H CYS A 42 9.590 1.727 4.248 1.00 0.00 H new ATOM 0 HA CYS A 42 8.886 0.316 1.834 1.00 0.00 H new ATOM 0 HB2 CYS A 42 10.311 2.218 0.995 1.00 0.00 H new ATOM 0 HB3 CYS A 42 11.612 1.650 2.022 1.00 0.00 H new ATOM 631 N PRO A 43 9.579 -1.040 4.121 1.00 0.00 N ATOM 632 CA PRO A 43 10.065 -2.146 4.950 1.00 0.00 C ATOM 633 C PRO A 43 10.064 -3.480 4.209 1.00 0.00 C ATOM 634 O PRO A 43 9.895 -3.526 2.990 1.00 0.00 O ATOM 635 CB PRO A 43 9.060 -2.174 6.099 1.00 0.00 C ATOM 636 CG PRO A 43 7.787 -1.697 5.489 1.00 0.00 C ATOM 637 CD PRO A 43 8.173 -0.704 4.421 1.00 0.00 C ATOM 0 HA PRO A 43 11.099 -2.002 5.262 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.953 -3.178 6.509 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.375 -1.528 6.918 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.226 -2.528 5.062 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.147 -1.232 6.239 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.541 -0.800 3.538 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.073 0.322 4.774 1.00 0.00 H new ATOM 645 N LYS A 44 10.253 -4.565 4.956 1.00 0.00 N ATOM 646 CA LYS A 44 10.275 -5.903 4.374 1.00 0.00 C ATOM 647 C LYS A 44 8.899 -6.558 4.461 1.00 0.00 C ATOM 648 O LYS A 44 7.920 -5.918 4.846 1.00 0.00 O ATOM 649 CB LYS A 44 11.315 -6.773 5.087 1.00 0.00 C ATOM 650 CG LYS A 44 12.619 -6.913 4.319 1.00 0.00 C ATOM 651 CD LYS A 44 13.623 -5.848 4.727 1.00 0.00 C ATOM 652 CE LYS A 44 14.116 -6.062 6.149 1.00 0.00 C ATOM 653 NZ LYS A 44 15.440 -6.742 6.183 1.00 0.00 N ATOM 0 H LYS A 44 10.393 -4.543 5.966 1.00 0.00 H new ATOM 0 HA LYS A 44 10.546 -5.812 3.322 1.00 0.00 H new ATOM 0 HB2 LYS A 44 11.524 -6.345 6.067 1.00 0.00 H new ATOM 0 HB3 LYS A 44 10.894 -7.764 5.255 1.00 0.00 H new ATOM 0 HG2 LYS A 44 13.043 -7.901 4.497 1.00 0.00 H new ATOM 0 HG3 LYS A 44 12.422 -6.838 3.249 1.00 0.00 H new ATOM 0 HD2 LYS A 44 14.470 -5.863 4.041 1.00 0.00 H new ATOM 0 HD3 LYS A 44 13.164 -4.863 4.644 1.00 0.00 H new ATOM 0 HE2 LYS A 44 14.189 -5.100 6.656 1.00 0.00 H new ATOM 0 HE3 LYS A 44 13.388 -6.658 6.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 15.740 -6.869 7.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 15.365 -7.671 5.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 16.141 -6.162 5.680 1.00 0.00 H new ATOM 667 N VAL A 45 8.832 -7.837 4.100 1.00 0.00 N ATOM 668 CA VAL A 45 7.574 -8.575 4.138 1.00 0.00 C ATOM 669 C VAL A 45 7.815 -10.067 4.348 1.00 0.00 C ATOM 670 O VAL A 45 8.951 -10.537 4.299 1.00 0.00 O ATOM 671 CB VAL A 45 6.768 -8.376 2.841 1.00 0.00 C ATOM 672 CG1 VAL A 45 6.230 -6.958 2.758 1.00 0.00 C ATOM 673 CG2 VAL A 45 7.623 -8.702 1.625 1.00 0.00 C ATOM 0 H VAL A 45 9.632 -8.382 3.779 1.00 0.00 H new ATOM 0 HA VAL A 45 7.003 -8.181 4.978 1.00 0.00 H new ATOM 0 HB VAL A 45 5.920 -9.061 2.854 1.00 0.00 H new ATOM 0 HG11 VAL A 45 5.663 -6.837 1.835 1.00 0.00 H new ATOM 0 HG12 VAL A 45 5.579 -6.765 3.611 1.00 0.00 H new ATOM 0 HG13 VAL A 45 7.061 -6.252 2.769 1.00 0.00 H new ATOM 0 HG21 VAL A 45 7.036 -8.556 0.718 1.00 0.00 H new ATOM 0 HG22 VAL A 45 8.493 -8.045 1.605 1.00 0.00 H new ATOM 0 HG23 VAL A 45 7.953 -9.739 1.680 1.00 0.00 H new ATOM 683 N LYS A 46 6.736 -10.807 4.587 1.00 0.00 N ATOM 684 CA LYS A 46 6.817 -12.235 4.811 1.00 0.00 C ATOM 685 C LYS A 46 6.953 -12.987 3.486 1.00 0.00 C ATOM 686 O LYS A 46 6.917 -12.381 2.415 1.00 0.00 O ATOM 687 CB LYS A 46 5.574 -12.718 5.565 1.00 0.00 C ATOM 688 CG LYS A 46 5.037 -11.714 6.573 1.00 0.00 C ATOM 689 CD LYS A 46 4.413 -12.412 7.772 1.00 0.00 C ATOM 690 CE LYS A 46 3.908 -11.411 8.799 1.00 0.00 C ATOM 691 NZ LYS A 46 2.937 -12.028 9.745 1.00 0.00 N ATOM 0 H LYS A 46 5.789 -10.430 4.629 1.00 0.00 H new ATOM 0 HA LYS A 46 7.703 -12.439 5.413 1.00 0.00 H new ATOM 0 HB2 LYS A 46 4.790 -12.949 4.844 1.00 0.00 H new ATOM 0 HB3 LYS A 46 5.813 -13.646 6.084 1.00 0.00 H new ATOM 0 HG2 LYS A 46 5.846 -11.065 6.908 1.00 0.00 H new ATOM 0 HG3 LYS A 46 4.294 -11.077 6.094 1.00 0.00 H new ATOM 0 HD2 LYS A 46 3.587 -13.041 7.439 1.00 0.00 H new ATOM 0 HD3 LYS A 46 5.149 -13.070 8.235 1.00 0.00 H new ATOM 0 HE2 LYS A 46 4.752 -11.007 9.358 1.00 0.00 H new ATOM 0 HE3 LYS A 46 3.434 -10.573 8.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 2.617 -11.313 10.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 2.119 -12.391 9.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 3.396 -12.811 10.252 1.00 0.00 H new ATOM 705 N PRO A 47 7.110 -14.323 3.539 1.00 0.00 N ATOM 706 CA PRO A 47 7.246 -15.143 2.349 1.00 0.00 C ATOM 707 C PRO A 47 5.897 -15.491 1.728 1.00 0.00 C ATOM 708 O PRO A 47 5.182 -16.365 2.218 1.00 0.00 O ATOM 709 CB PRO A 47 7.948 -16.403 2.857 1.00 0.00 C ATOM 710 CG PRO A 47 7.814 -16.415 4.337 1.00 0.00 C ATOM 711 CD PRO A 47 7.159 -15.132 4.759 1.00 0.00 C ATOM 0 HA PRO A 47 7.795 -14.628 1.561 1.00 0.00 H new ATOM 0 HB2 PRO A 47 7.498 -17.296 2.423 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.998 -16.402 2.566 1.00 0.00 H new ATOM 0 HG2 PRO A 47 7.218 -17.269 4.658 1.00 0.00 H new ATOM 0 HG3 PRO A 47 8.793 -16.515 4.807 1.00 0.00 H new ATOM 0 HD2 PRO A 47 6.160 -15.309 5.157 1.00 0.00 H new ATOM 0 HD3 PRO A 47 7.731 -14.634 5.542 1.00 0.00 H new ATOM 719 N GLY A 48 5.556 -14.793 0.650 1.00 0.00 N ATOM 720 CA GLY A 48 4.294 -15.031 -0.026 1.00 0.00 C ATOM 721 C GLY A 48 3.633 -13.739 -0.455 1.00 0.00 C ATOM 722 O GLY A 48 3.190 -13.602 -1.595 1.00 0.00 O ATOM 0 H GLY A 48 6.133 -14.064 0.231 1.00 0.00 H new ATOM 0 HA2 GLY A 48 4.463 -15.660 -0.900 1.00 0.00 H new ATOM 0 HA3 GLY A 48 3.624 -15.579 0.637 1.00 0.00 H new ATOM 726 N VAL A 49 3.571 -12.790 0.468 1.00 0.00 N ATOM 727 CA VAL A 49 2.970 -11.494 0.204 1.00 0.00 C ATOM 728 C VAL A 49 3.938 -10.588 -0.556 1.00 0.00 C ATOM 729 O VAL A 49 5.108 -10.471 -0.193 1.00 0.00 O ATOM 730 CB VAL A 49 2.549 -10.815 1.521 1.00 0.00 C ATOM 731 CG1 VAL A 49 3.701 -10.809 2.511 1.00 0.00 C ATOM 732 CG2 VAL A 49 2.039 -9.404 1.276 1.00 0.00 C ATOM 0 H VAL A 49 3.934 -12.897 1.415 1.00 0.00 H new ATOM 0 HA VAL A 49 2.086 -11.656 -0.412 1.00 0.00 H new ATOM 0 HB VAL A 49 1.730 -11.393 1.950 1.00 0.00 H new ATOM 0 HG11 VAL A 49 3.384 -10.325 3.435 1.00 0.00 H new ATOM 0 HG12 VAL A 49 4.003 -11.834 2.723 1.00 0.00 H new ATOM 0 HG13 VAL A 49 4.543 -10.263 2.086 1.00 0.00 H new ATOM 0 HG21 VAL A 49 1.750 -8.952 2.225 1.00 0.00 H new ATOM 0 HG22 VAL A 49 2.826 -8.808 0.815 1.00 0.00 H new ATOM 0 HG23 VAL A 49 1.175 -9.440 0.613 1.00 0.00 H new ATOM 742 N ASN A 50 3.441 -9.956 -1.615 1.00 0.00 N ATOM 743 CA ASN A 50 4.262 -9.068 -2.432 1.00 0.00 C ATOM 744 C ASN A 50 4.252 -7.644 -1.883 1.00 0.00 C ATOM 745 O ASN A 50 3.357 -7.262 -1.130 1.00 0.00 O ATOM 746 CB ASN A 50 3.766 -9.068 -3.880 1.00 0.00 C ATOM 747 CG ASN A 50 3.485 -10.467 -4.396 1.00 0.00 C ATOM 748 OD1 ASN A 50 4.367 -11.128 -4.943 1.00 0.00 O ATOM 749 ND2 ASN A 50 2.250 -10.924 -4.224 1.00 0.00 N ATOM 0 H ASN A 50 2.474 -10.042 -1.928 1.00 0.00 H new ATOM 0 HA ASN A 50 5.286 -9.440 -2.402 1.00 0.00 H new ATOM 0 HB2 ASN A 50 2.858 -8.469 -3.950 1.00 0.00 H new ATOM 0 HB3 ASN A 50 4.512 -8.592 -4.517 1.00 0.00 H new ATOM 0 HD21 ASN A 50 2.002 -11.858 -4.551 1.00 0.00 H new ATOM 0 HD22 ASN A 50 1.550 -10.341 -3.765 1.00 0.00 H new ATOM 756 N LEU A 51 5.260 -6.867 -2.267 1.00 0.00 N ATOM 757 CA LEU A 51 5.382 -5.486 -1.822 1.00 0.00 C ATOM 758 C LEU A 51 6.223 -4.679 -2.811 1.00 0.00 C ATOM 759 O LEU A 51 7.111 -5.224 -3.466 1.00 0.00 O ATOM 760 CB LEU A 51 6.020 -5.444 -0.432 1.00 0.00 C ATOM 761 CG LEU A 51 6.410 -4.053 0.068 1.00 0.00 C ATOM 762 CD1 LEU A 51 5.186 -3.316 0.583 1.00 0.00 C ATOM 763 CD2 LEU A 51 7.471 -4.161 1.151 1.00 0.00 C ATOM 0 H LEU A 51 6.008 -7.174 -2.889 1.00 0.00 H new ATOM 0 HA LEU A 51 4.387 -5.043 -1.772 1.00 0.00 H new ATOM 0 HB2 LEU A 51 5.325 -5.887 0.282 1.00 0.00 H new ATOM 0 HB3 LEU A 51 6.911 -6.072 -0.441 1.00 0.00 H new ATOM 0 HG LEU A 51 6.827 -3.484 -0.763 1.00 0.00 H new ATOM 0 HD11 LEU A 51 5.478 -2.327 0.936 1.00 0.00 H new ATOM 0 HD12 LEU A 51 4.458 -3.214 -0.222 1.00 0.00 H new ATOM 0 HD13 LEU A 51 4.742 -3.878 1.405 1.00 0.00 H new ATOM 0 HD21 LEU A 51 7.740 -3.163 1.498 1.00 0.00 H new ATOM 0 HD22 LEU A 51 7.081 -4.743 1.986 1.00 0.00 H new ATOM 0 HD23 LEU A 51 8.355 -4.655 0.747 1.00 0.00 H new ATOM 775 N ASN A 52 5.943 -3.383 -2.914 1.00 0.00 N ATOM 776 CA ASN A 52 6.687 -2.519 -3.826 1.00 0.00 C ATOM 777 C ASN A 52 6.650 -1.061 -3.367 1.00 0.00 C ATOM 778 O ASN A 52 5.579 -0.482 -3.181 1.00 0.00 O ATOM 779 CB ASN A 52 6.137 -2.659 -5.256 1.00 0.00 C ATOM 780 CG ASN A 52 5.076 -1.626 -5.602 1.00 0.00 C ATOM 781 OD1 ASN A 52 3.987 -1.614 -4.844 1.00 0.00 O flip ATOM 782 ND2 ASN A 52 5.237 -0.848 -6.542 1.00 0.00 N flip ATOM 0 H ASN A 52 5.212 -2.910 -2.382 1.00 0.00 H new ATOM 0 HA ASN A 52 7.730 -2.836 -3.821 1.00 0.00 H new ATOM 0 HB2 ASN A 52 6.961 -2.573 -5.964 1.00 0.00 H new ATOM 0 HB3 ASN A 52 5.715 -3.657 -5.378 1.00 0.00 H new ATOM 0 HD21 ASN A 52 6.090 -0.891 -7.100 1.00 0.00 H new ATOM 0 HD22 ASN A 52 4.517 -0.160 -6.763 1.00 0.00 H new ATOM 789 N CYS A 53 7.830 -0.476 -3.182 1.00 0.00 N ATOM 790 CA CYS A 53 7.946 0.904 -2.746 1.00 0.00 C ATOM 791 C CYS A 53 8.004 1.852 -3.941 1.00 0.00 C ATOM 792 O CYS A 53 8.405 1.462 -5.037 1.00 0.00 O ATOM 793 CB CYS A 53 9.200 1.072 -1.890 1.00 0.00 C ATOM 794 SG CYS A 53 9.559 -0.339 -0.791 1.00 0.00 S ATOM 0 H CYS A 53 8.724 -0.945 -3.330 1.00 0.00 H new ATOM 0 HA CYS A 53 7.065 1.152 -2.155 1.00 0.00 H new ATOM 0 HB2 CYS A 53 10.055 1.231 -2.547 1.00 0.00 H new ATOM 0 HB3 CYS A 53 9.093 1.971 -1.283 1.00 0.00 H new ATOM 799 N CYS A 54 7.603 3.097 -3.717 1.00 0.00 N ATOM 800 CA CYS A 54 7.610 4.109 -4.768 1.00 0.00 C ATOM 801 C CYS A 54 7.584 5.500 -4.182 1.00 0.00 C ATOM 802 O CYS A 54 7.195 5.708 -3.034 1.00 0.00 O ATOM 803 CB CYS A 54 6.430 3.920 -5.719 1.00 0.00 C ATOM 804 SG CYS A 54 4.869 3.472 -4.892 1.00 0.00 S ATOM 0 H CYS A 54 7.268 3.432 -2.814 1.00 0.00 H new ATOM 0 HA CYS A 54 8.534 3.988 -5.333 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.279 4.842 -6.281 1.00 0.00 H new ATOM 0 HB3 CYS A 54 6.681 3.144 -6.442 1.00 0.00 H new ATOM 809 N ARG A 55 8.041 6.439 -4.982 1.00 0.00 N ATOM 810 CA ARG A 55 8.125 7.818 -4.575 1.00 0.00 C ATOM 811 C ARG A 55 7.296 8.720 -5.487 1.00 0.00 C ATOM 812 O ARG A 55 7.720 9.823 -5.834 1.00 0.00 O ATOM 813 CB ARG A 55 9.591 8.238 -4.594 1.00 0.00 C ATOM 814 CG ARG A 55 10.560 7.119 -4.947 1.00 0.00 C ATOM 815 CD ARG A 55 11.983 7.637 -5.063 1.00 0.00 C ATOM 816 NE ARG A 55 12.174 8.407 -6.283 1.00 0.00 N ATOM 817 CZ ARG A 55 13.285 9.080 -6.573 1.00 0.00 C ATOM 818 NH1 ARG A 55 14.309 9.079 -5.727 1.00 0.00 N ATOM 819 NH2 ARG A 55 13.373 9.756 -7.710 1.00 0.00 N ATOM 0 H ARG A 55 8.364 6.264 -5.933 1.00 0.00 H new ATOM 0 HA ARG A 55 7.719 7.921 -3.569 1.00 0.00 H new ATOM 0 HB2 ARG A 55 9.715 9.049 -5.311 1.00 0.00 H new ATOM 0 HB3 ARG A 55 9.855 8.636 -3.614 1.00 0.00 H new ATOM 0 HG2 ARG A 55 10.515 6.342 -4.184 1.00 0.00 H new ATOM 0 HG3 ARG A 55 10.260 6.659 -5.889 1.00 0.00 H new ATOM 0 HD2 ARG A 55 12.216 8.259 -4.199 1.00 0.00 H new ATOM 0 HD3 ARG A 55 12.679 6.798 -5.049 1.00 0.00 H new ATOM 0 HE ARG A 55 11.409 8.432 -6.957 1.00 0.00 H new ATOM 0 HH11 ARG A 55 14.246 8.561 -4.851 1.00 0.00 H new ATOM 0 HH12 ARG A 55 15.158 9.596 -5.954 1.00 0.00 H new ATOM 0 HH21 ARG A 55 12.589 9.760 -8.363 1.00 0.00 H new ATOM 0 HH22 ARG A 55 14.225 10.272 -7.932 1.00 0.00 H new ATOM 833 N THR A 56 6.111 8.250 -5.868 1.00 0.00 N ATOM 834 CA THR A 56 5.229 9.023 -6.735 1.00 0.00 C ATOM 835 C THR A 56 3.861 9.214 -6.084 1.00 0.00 C ATOM 836 O THR A 56 3.394 8.357 -5.333 1.00 0.00 O ATOM 837 CB THR A 56 5.072 8.331 -8.092 1.00 0.00 C ATOM 838 OG1 THR A 56 6.031 7.299 -8.244 1.00 0.00 O ATOM 839 CG2 THR A 56 5.226 9.275 -9.263 1.00 0.00 C ATOM 0 H THR A 56 5.741 7.341 -5.591 1.00 0.00 H new ATOM 0 HA THR A 56 5.679 10.004 -6.889 1.00 0.00 H new ATOM 0 HB THR A 56 4.058 7.931 -8.097 1.00 0.00 H new ATOM 0 HG1 THR A 56 5.913 6.868 -9.116 1.00 0.00 H new ATOM 0 HG21 THR A 56 5.104 8.722 -10.194 1.00 0.00 H new ATOM 0 HG22 THR A 56 4.468 10.056 -9.203 1.00 0.00 H new ATOM 0 HG23 THR A 56 6.217 9.728 -9.237 1.00 0.00 H new ATOM 847 N ASP A 57 3.225 10.344 -6.377 1.00 0.00 N ATOM 848 CA ASP A 57 1.915 10.649 -5.824 1.00 0.00 C ATOM 849 C ASP A 57 0.894 9.591 -6.227 1.00 0.00 C ATOM 850 O ASP A 57 0.682 9.338 -7.412 1.00 0.00 O ATOM 851 CB ASP A 57 1.457 12.028 -6.299 1.00 0.00 C ATOM 852 CG ASP A 57 2.544 13.077 -6.166 1.00 0.00 C ATOM 853 OD1 ASP A 57 2.824 13.500 -5.025 1.00 0.00 O ATOM 854 OD2 ASP A 57 3.115 13.475 -7.203 1.00 0.00 O ATOM 0 H ASP A 57 3.599 11.063 -6.996 1.00 0.00 H new ATOM 0 HA ASP A 57 1.993 10.651 -4.737 1.00 0.00 H new ATOM 0 HB2 ASP A 57 1.143 11.964 -7.341 1.00 0.00 H new ATOM 0 HB3 ASP A 57 0.585 12.337 -5.722 1.00 0.00 H new ATOM 859 N ARG A 58 0.265 8.974 -5.232 1.00 0.00 N ATOM 860 CA ARG A 58 -0.733 7.941 -5.484 1.00 0.00 C ATOM 861 C ARG A 58 -0.121 6.766 -6.241 1.00 0.00 C ATOM 862 O ARG A 58 -0.811 6.065 -6.982 1.00 0.00 O ATOM 863 CB ARG A 58 -1.906 8.520 -6.277 1.00 0.00 C ATOM 864 CG ARG A 58 -2.657 9.614 -5.535 1.00 0.00 C ATOM 865 CD ARG A 58 -3.844 10.118 -6.341 1.00 0.00 C ATOM 866 NE ARG A 58 -4.099 11.539 -6.110 1.00 0.00 N ATOM 867 CZ ARG A 58 -3.253 12.509 -6.448 1.00 0.00 C ATOM 868 NH1 ARG A 58 -2.099 12.218 -7.035 1.00 0.00 N ATOM 869 NH2 ARG A 58 -3.562 13.774 -6.201 1.00 0.00 N ATOM 0 H ARG A 58 0.429 9.171 -4.245 1.00 0.00 H new ATOM 0 HA ARG A 58 -1.097 7.579 -4.522 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -1.534 8.921 -7.220 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -2.600 7.716 -6.523 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -3.003 9.232 -4.575 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -1.981 10.442 -5.324 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -3.659 9.951 -7.402 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -4.732 9.543 -6.078 1.00 0.00 H new ATOM 0 HE ARG A 58 -4.977 11.802 -5.663 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -1.856 11.247 -7.229 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -1.455 12.966 -7.292 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -4.448 14.004 -5.752 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -2.913 14.517 -6.460 1.00 0.00 H new ATOM 883 N CYS A 59 1.177 6.557 -6.050 1.00 0.00 N ATOM 884 CA CYS A 59 1.885 5.472 -6.711 1.00 0.00 C ATOM 885 C CYS A 59 1.387 4.112 -6.226 1.00 0.00 C ATOM 886 O CYS A 59 1.473 3.117 -6.946 1.00 0.00 O ATOM 887 CB CYS A 59 3.386 5.603 -6.455 1.00 0.00 C ATOM 888 SG CYS A 59 3.887 5.242 -4.740 1.00 0.00 S ATOM 0 H CYS A 59 1.761 7.129 -5.439 1.00 0.00 H new ATOM 0 HA CYS A 59 1.692 5.539 -7.782 1.00 0.00 H new ATOM 0 HB2 CYS A 59 3.918 4.929 -7.126 1.00 0.00 H new ATOM 0 HB3 CYS A 59 3.699 6.616 -6.707 1.00 0.00 H new ATOM 893 N ASN A 60 0.872 4.076 -5.001 1.00 0.00 N ATOM 894 CA ASN A 60 0.367 2.839 -4.418 1.00 0.00 C ATOM 895 C ASN A 60 -1.146 2.731 -4.582 1.00 0.00 C ATOM 896 O ASN A 60 -1.825 2.108 -3.766 1.00 0.00 O ATOM 897 CB ASN A 60 0.739 2.766 -2.935 1.00 0.00 C ATOM 898 CG ASN A 60 0.304 3.997 -2.167 1.00 0.00 C ATOM 899 OD1 ASN A 60 -0.417 4.848 -2.690 1.00 0.00 O ATOM 900 ND2 ASN A 60 0.742 4.099 -0.918 1.00 0.00 N ATOM 0 H ASN A 60 0.794 4.891 -4.393 1.00 0.00 H new ATOM 0 HA ASN A 60 0.827 2.004 -4.946 1.00 0.00 H new ATOM 0 HB2 ASN A 60 0.279 1.883 -2.491 1.00 0.00 H new ATOM 0 HB3 ASN A 60 1.818 2.645 -2.840 1.00 0.00 H new ATOM 0 HD21 ASN A 60 0.483 4.906 -0.351 1.00 0.00 H new ATOM 0 HD22 ASN A 60 1.338 3.370 -0.525 1.00 0.00 H new ATOM 907 N ASN A 61 -1.668 3.340 -5.642 1.00 0.00 N ATOM 908 CA ASN A 61 -3.097 3.313 -5.912 1.00 0.00 C ATOM 909 C ASN A 61 -3.573 1.892 -6.199 1.00 0.00 C ATOM 910 O ASN A 61 -2.713 1.002 -6.363 1.00 0.00 O ATOM 911 CB ASN A 61 -3.419 4.225 -7.094 1.00 0.00 C ATOM 912 CG ASN A 61 -2.804 3.735 -8.391 1.00 0.00 C ATOM 913 OD1 ASN A 61 -3.425 2.980 -9.139 1.00 0.00 O ATOM 914 ND2 ASN A 61 -1.577 4.164 -8.664 1.00 0.00 N ATOM 915 OXT ASN A 61 -4.803 1.682 -6.257 1.00 0.00 O ATOM 0 H ASN A 61 -1.120 3.859 -6.328 1.00 0.00 H new ATOM 0 HA ASN A 61 -3.621 3.673 -5.027 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -4.500 4.293 -7.212 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -3.057 5.231 -6.882 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -1.112 3.868 -9.523 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -1.099 4.789 -8.015 1.00 0.00 H new TER 922 ASN A 61