USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=15 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 USER MOD Set 1.2: A 34 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 24 TYR OH : rot 180:sc= -0.663 USER MOD Set 2.2: A 26 LYS NZ :NH3+ -110:sc= -0.913 (180deg=-3.51!) USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HE2:sc= -2.15 K(o=-2.1,f=-3.2) USER MOD Single : A 5 ASN : amide:sc= -1.91 K(o=-1.9,f=-3.2!) USER MOD Single : A 6 GLN : amide:sc= -2.49 K(o=-2.5,f=-4.7!) USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 8 SER OG : rot 120:sc= -0.983 USER MOD Single : A 9 SER OG : rot 180:sc= -0.0784 USER MOD Single : A 10 GLN : amide:sc= 0.453 K(o=0.45,f=-4.1!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 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= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0.109 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.178 K(o=-0.18,f=-0.69) USER MOD Single : A 25 LYS NZ :NH3+ 132:sc= 0.0523 (180deg=-0.203) USER MOD Single : A 31 HIS : no HD1:sc= -1.25 X(o=-1.2,f=-0.96) USER MOD Single : A 44 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0235) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= -0.0653 X(o=-0.065,f=-0.096) USER MOD Single : A 52 ASN : amide:sc= -3.2 K(o=-3.2,f=-0.89) USER MOD Single : A 56 THR OG1 : rot 180:sc= -1.08 USER MOD Single : A 60 ASN : amide:sc= -3.49 K(o=-3.5,f=-13!) USER MOD Single : A 61 ASN : amide:sc= -1.63 K(o=-1.6,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.811 13.897 1.406 1.00 0.00 N ATOM 2 CA LEU A 1 3.297 13.269 0.161 1.00 0.00 C ATOM 3 C LEU A 1 1.861 12.785 0.338 1.00 0.00 C ATOM 4 O LEU A 1 1.502 12.248 1.385 1.00 0.00 O ATOM 5 CB LEU A 1 4.211 12.095 -0.204 1.00 0.00 C ATOM 6 CG LEU A 1 4.555 11.980 -1.690 1.00 0.00 C ATOM 7 CD1 LEU A 1 5.762 11.078 -1.890 1.00 0.00 C ATOM 8 CD2 LEU A 1 3.361 11.455 -2.473 1.00 0.00 C ATOM 0 H1 LEU A 1 4.789 14.216 1.255 1.00 0.00 H new ATOM 0 H2 LEU A 1 3.215 14.712 1.655 1.00 0.00 H new ATOM 0 H3 LEU A 1 3.789 13.203 2.180 1.00 0.00 H new ATOM 0 HA LEU A 1 3.296 14.009 -0.640 1.00 0.00 H new ATOM 0 HB2 LEU A 1 5.138 12.187 0.362 1.00 0.00 H new ATOM 0 HB3 LEU A 1 3.733 11.169 0.115 1.00 0.00 H new ATOM 0 HG LEU A 1 4.803 12.973 -2.064 1.00 0.00 H new ATOM 0 HD11 LEU A 1 5.992 11.008 -2.953 1.00 0.00 H new ATOM 0 HD12 LEU A 1 6.619 11.494 -1.360 1.00 0.00 H new ATOM 0 HD13 LEU A 1 5.542 10.084 -1.500 1.00 0.00 H new ATOM 0 HD21 LEU A 1 3.623 11.379 -3.528 1.00 0.00 H new ATOM 0 HD22 LEU A 1 3.083 10.471 -2.096 1.00 0.00 H new ATOM 0 HD23 LEU A 1 2.520 12.139 -2.356 1.00 0.00 H new ATOM 22 N GLU A 2 1.045 12.981 -0.692 1.00 0.00 N ATOM 23 CA GLU A 2 -0.352 12.565 -0.649 1.00 0.00 C ATOM 24 C GLU A 2 -0.516 11.159 -1.222 1.00 0.00 C ATOM 25 O GLU A 2 -0.979 10.987 -2.350 1.00 0.00 O ATOM 26 CB GLU A 2 -1.226 13.559 -1.420 1.00 0.00 C ATOM 27 CG GLU A 2 -2.307 14.207 -0.570 1.00 0.00 C ATOM 28 CD GLU A 2 -2.655 15.607 -1.036 1.00 0.00 C ATOM 29 OE1 GLU A 2 -1.771 16.487 -0.983 1.00 0.00 O ATOM 30 OE2 GLU A 2 -3.812 15.823 -1.453 1.00 0.00 O ATOM 0 H GLU A 2 1.327 13.425 -1.566 1.00 0.00 H new ATOM 0 HA GLU A 2 -0.673 12.550 0.392 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -0.591 14.338 -1.841 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -1.695 13.043 -2.258 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -3.203 13.587 -0.594 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -1.974 14.246 0.467 1.00 0.00 H new ATOM 37 N CYS A 3 -0.130 10.158 -0.439 1.00 0.00 N ATOM 38 CA CYS A 3 -0.228 8.772 -0.864 1.00 0.00 C ATOM 39 C CYS A 3 -1.652 8.248 -0.699 1.00 0.00 C ATOM 40 O CYS A 3 -2.572 9.008 -0.397 1.00 0.00 O ATOM 41 CB CYS A 3 0.742 7.916 -0.054 1.00 0.00 C ATOM 42 SG CYS A 3 2.489 8.405 -0.226 1.00 0.00 S ATOM 0 H CYS A 3 0.255 10.284 0.497 1.00 0.00 H new ATOM 0 HA CYS A 3 0.033 8.716 -1.921 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.463 7.968 0.999 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.635 6.876 -0.361 1.00 0.00 H new ATOM 47 N HIS A 4 -1.826 6.945 -0.902 1.00 0.00 N ATOM 48 CA HIS A 4 -3.138 6.320 -0.778 1.00 0.00 C ATOM 49 C HIS A 4 -3.193 5.397 0.436 1.00 0.00 C ATOM 50 O HIS A 4 -2.160 4.976 0.958 1.00 0.00 O ATOM 51 CB HIS A 4 -3.470 5.533 -2.046 1.00 0.00 C ATOM 52 CG HIS A 4 -3.905 6.398 -3.188 1.00 0.00 C ATOM 53 ND1 HIS A 4 -4.928 7.317 -3.088 1.00 0.00 N ATOM 54 CD2 HIS A 4 -3.449 6.483 -4.460 1.00 0.00 C ATOM 55 CE1 HIS A 4 -5.085 7.927 -4.249 1.00 0.00 C ATOM 56 NE2 HIS A 4 -4.200 7.441 -5.099 1.00 0.00 N ATOM 0 H HIS A 4 -1.075 6.302 -1.153 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.877 7.110 -0.642 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.594 4.959 -2.348 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -4.259 4.815 -1.823 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -5.478 7.498 -2.248 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -2.645 5.906 -4.892 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.814 8.694 -4.466 1.00 0.00 H new ATOM 65 N ASN A 5 -4.407 5.085 0.877 1.00 0.00 N ATOM 66 CA ASN A 5 -4.607 4.211 2.028 1.00 0.00 C ATOM 67 C ASN A 5 -6.013 3.617 2.013 1.00 0.00 C ATOM 68 O ASN A 5 -6.850 3.953 2.851 1.00 0.00 O ATOM 69 CB ASN A 5 -4.378 4.985 3.327 1.00 0.00 C ATOM 70 CG ASN A 5 -5.337 6.148 3.483 1.00 0.00 C ATOM 71 OD1 ASN A 5 -5.261 7.133 2.748 1.00 0.00 O ATOM 72 ND2 ASN A 5 -6.248 6.041 4.444 1.00 0.00 N ATOM 0 H ASN A 5 -5.270 5.426 0.453 1.00 0.00 H new ATOM 0 HA ASN A 5 -3.885 3.396 1.970 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -4.490 4.309 4.174 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -3.354 5.357 3.350 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -6.920 6.793 4.596 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -6.275 5.207 5.030 1.00 0.00 H new ATOM 79 N GLN A 6 -6.267 2.737 1.049 1.00 0.00 N ATOM 80 CA GLN A 6 -7.573 2.103 0.917 1.00 0.00 C ATOM 81 C GLN A 6 -7.449 0.583 0.865 1.00 0.00 C ATOM 82 O GLN A 6 -6.994 0.022 -0.132 1.00 0.00 O ATOM 83 CB GLN A 6 -8.273 2.605 -0.346 1.00 0.00 C ATOM 84 CG GLN A 6 -7.406 2.517 -1.592 1.00 0.00 C ATOM 85 CD GLN A 6 -8.150 1.952 -2.786 1.00 0.00 C ATOM 86 OE1 GLN A 6 -9.340 1.646 -2.704 1.00 0.00 O ATOM 87 NE2 GLN A 6 -7.450 1.811 -3.906 1.00 0.00 N ATOM 0 H GLN A 6 -5.585 2.447 0.348 1.00 0.00 H new ATOM 0 HA GLN A 6 -8.164 2.368 1.793 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -9.182 2.025 -0.503 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -8.577 3.641 -0.197 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -7.032 3.510 -1.840 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -6.538 1.892 -1.382 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -6.466 2.077 -3.929 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.897 1.436 -4.743 1.00 0.00 H new ATOM 96 N GLN A 7 -7.866 -0.079 1.939 1.00 0.00 N ATOM 97 CA GLN A 7 -7.814 -1.530 2.010 1.00 0.00 C ATOM 98 C GLN A 7 -9.030 -2.140 1.320 1.00 0.00 C ATOM 99 O GLN A 7 -10.091 -2.286 1.927 1.00 0.00 O ATOM 100 CB GLN A 7 -7.753 -1.988 3.468 1.00 0.00 C ATOM 101 CG GLN A 7 -8.714 -1.249 4.387 1.00 0.00 C ATOM 102 CD GLN A 7 -8.903 -1.951 5.717 1.00 0.00 C ATOM 103 OE1 GLN A 7 -8.132 -2.839 6.079 1.00 0.00 O ATOM 104 NE2 GLN A 7 -9.935 -1.555 6.454 1.00 0.00 N ATOM 0 H GLN A 7 -8.244 0.370 2.773 1.00 0.00 H new ATOM 0 HA GLN A 7 -6.914 -1.869 1.497 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -7.971 -3.055 3.513 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.737 -1.855 3.838 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -8.340 -0.240 4.562 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -9.680 -1.149 3.892 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -10.549 -0.815 6.115 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -10.113 -1.991 7.359 1.00 0.00 H new ATOM 113 N SER A 8 -8.872 -2.483 0.044 1.00 0.00 N ATOM 114 CA SER A 8 -9.962 -3.064 -0.733 1.00 0.00 C ATOM 115 C SER A 8 -11.058 -2.031 -0.967 1.00 0.00 C ATOM 116 O SER A 8 -11.097 -0.996 -0.301 1.00 0.00 O ATOM 117 CB SER A 8 -10.540 -4.289 -0.020 1.00 0.00 C ATOM 118 OG SER A 8 -9.509 -5.143 0.443 1.00 0.00 O ATOM 0 H SER A 8 -8.000 -2.369 -0.473 1.00 0.00 H new ATOM 0 HA SER A 8 -9.563 -3.379 -1.697 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.155 -3.968 0.820 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.191 -4.836 -0.701 1.00 0.00 H new ATOM 0 HG SER A 8 -9.570 -5.231 1.417 1.00 0.00 H new ATOM 124 N SER A 9 -11.945 -2.311 -1.919 1.00 0.00 N ATOM 125 CA SER A 9 -13.038 -1.399 -2.243 1.00 0.00 C ATOM 126 C SER A 9 -12.524 -0.217 -3.054 1.00 0.00 C ATOM 127 O SER A 9 -11.814 0.645 -2.537 1.00 0.00 O ATOM 128 CB SER A 9 -13.729 -0.903 -0.969 1.00 0.00 C ATOM 129 OG SER A 9 -13.858 -1.946 -0.019 1.00 0.00 O ATOM 0 H SER A 9 -11.928 -3.163 -2.480 1.00 0.00 H new ATOM 0 HA SER A 9 -13.767 -1.945 -2.841 1.00 0.00 H new ATOM 0 HB2 SER A 9 -13.156 -0.082 -0.537 1.00 0.00 H new ATOM 0 HB3 SER A 9 -14.714 -0.508 -1.216 1.00 0.00 H new ATOM 0 HG SER A 9 -14.300 -1.603 0.785 1.00 0.00 H new ATOM 135 N GLN A 10 -12.886 -0.191 -4.333 1.00 0.00 N ATOM 136 CA GLN A 10 -12.467 0.874 -5.239 1.00 0.00 C ATOM 137 C GLN A 10 -12.660 2.255 -4.611 1.00 0.00 C ATOM 138 O GLN A 10 -13.202 2.381 -3.514 1.00 0.00 O ATOM 139 CB GLN A 10 -13.252 0.783 -6.547 1.00 0.00 C ATOM 140 CG GLN A 10 -13.350 -0.629 -7.101 1.00 0.00 C ATOM 141 CD GLN A 10 -14.699 -1.267 -6.835 1.00 0.00 C ATOM 142 OE1 GLN A 10 -14.990 -1.685 -5.714 1.00 0.00 O ATOM 143 NE2 GLN A 10 -15.530 -1.345 -7.868 1.00 0.00 N ATOM 0 H GLN A 10 -13.474 -0.902 -4.769 1.00 0.00 H new ATOM 0 HA GLN A 10 -11.404 0.743 -5.440 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -14.258 1.171 -6.385 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -12.778 1.424 -7.291 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -13.168 -0.607 -8.175 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -12.567 -1.245 -6.658 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -15.246 -0.985 -8.779 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -16.452 -1.765 -7.750 1.00 0.00 H new ATOM 152 N ALA A 11 -12.206 3.287 -5.319 1.00 0.00 N ATOM 153 CA ALA A 11 -12.317 4.664 -4.841 1.00 0.00 C ATOM 154 C ALA A 11 -11.259 4.954 -3.779 1.00 0.00 C ATOM 155 O ALA A 11 -11.575 5.129 -2.602 1.00 0.00 O ATOM 156 CB ALA A 11 -13.712 4.936 -4.293 1.00 0.00 C ATOM 0 H ALA A 11 -11.756 3.195 -6.230 1.00 0.00 H new ATOM 0 HA ALA A 11 -12.146 5.330 -5.687 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -13.771 5.967 -3.943 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -14.449 4.777 -5.080 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -13.915 4.259 -3.463 1.00 0.00 H new ATOM 162 N PRO A 12 -9.979 5.003 -4.188 1.00 0.00 N ATOM 163 CA PRO A 12 -8.856 5.265 -3.279 1.00 0.00 C ATOM 164 C PRO A 12 -9.110 6.434 -2.333 1.00 0.00 C ATOM 165 O PRO A 12 -10.063 7.193 -2.506 1.00 0.00 O ATOM 166 CB PRO A 12 -7.718 5.588 -4.240 1.00 0.00 C ATOM 167 CG PRO A 12 -8.020 4.748 -5.425 1.00 0.00 C ATOM 168 CD PRO A 12 -9.516 4.797 -5.575 1.00 0.00 C ATOM 0 HA PRO A 12 -8.661 4.422 -2.616 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.695 6.648 -4.494 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.747 5.342 -3.810 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.523 5.131 -6.316 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.672 3.725 -5.281 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.830 5.609 -6.231 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.910 3.874 -6.000 1.00 0.00 H new ATOM 176 N THR A 13 -8.243 6.572 -1.334 1.00 0.00 N ATOM 177 CA THR A 13 -8.362 7.647 -0.357 1.00 0.00 C ATOM 178 C THR A 13 -7.029 8.372 -0.190 1.00 0.00 C ATOM 179 O THR A 13 -6.005 7.751 0.092 1.00 0.00 O ATOM 180 CB THR A 13 -8.825 7.091 0.990 1.00 0.00 C ATOM 181 OG1 THR A 13 -9.878 6.161 0.813 1.00 0.00 O ATOM 182 CG2 THR A 13 -9.314 8.161 1.944 1.00 0.00 C ATOM 0 H THR A 13 -7.449 5.951 -1.181 1.00 0.00 H new ATOM 0 HA THR A 13 -9.103 8.359 -0.721 1.00 0.00 H new ATOM 0 HB THR A 13 -7.945 6.615 1.423 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.159 5.815 1.686 1.00 0.00 H new ATOM 0 HG21 THR A 13 -9.627 7.698 2.880 1.00 0.00 H new ATOM 0 HG22 THR A 13 -8.509 8.869 2.141 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.158 8.687 1.499 1.00 0.00 H new ATOM 190 N THR A 14 -7.051 9.688 -0.368 1.00 0.00 N ATOM 191 CA THR A 14 -5.843 10.496 -0.240 1.00 0.00 C ATOM 192 C THR A 14 -5.526 10.776 1.226 1.00 0.00 C ATOM 193 O THR A 14 -6.423 11.049 2.024 1.00 0.00 O ATOM 194 CB THR A 14 -6.002 11.813 -1.001 1.00 0.00 C ATOM 195 OG1 THR A 14 -6.882 12.686 -0.315 1.00 0.00 O ATOM 196 CG2 THR A 14 -6.538 11.633 -2.406 1.00 0.00 C ATOM 0 H THR A 14 -7.891 10.218 -0.601 1.00 0.00 H new ATOM 0 HA THR A 14 -5.014 9.934 -0.670 1.00 0.00 H new ATOM 0 HB THR A 14 -4.998 12.232 -1.063 1.00 0.00 H new ATOM 0 HG1 THR A 14 -6.969 13.523 -0.817 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.626 12.606 -2.889 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.856 11.004 -2.978 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.519 11.159 -2.363 1.00 0.00 H new ATOM 204 N LYS A 15 -4.245 10.707 1.572 1.00 0.00 N ATOM 205 CA LYS A 15 -3.806 10.954 2.941 1.00 0.00 C ATOM 206 C LYS A 15 -2.638 11.935 2.970 1.00 0.00 C ATOM 207 O LYS A 15 -2.328 12.574 1.965 1.00 0.00 O ATOM 208 CB LYS A 15 -3.405 9.640 3.614 1.00 0.00 C ATOM 209 CG LYS A 15 -3.893 9.517 5.049 1.00 0.00 C ATOM 210 CD LYS A 15 -2.964 8.648 5.882 1.00 0.00 C ATOM 211 CE LYS A 15 -3.743 7.724 6.803 1.00 0.00 C ATOM 212 NZ LYS A 15 -3.839 8.268 8.185 1.00 0.00 N ATOM 0 H LYS A 15 -3.491 10.482 0.922 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.638 11.395 3.490 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.801 8.808 3.032 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.319 9.551 3.600 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.964 10.508 5.496 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.896 9.091 5.058 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.329 8.056 5.223 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.304 9.282 6.474 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.745 7.573 6.402 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.260 6.747 6.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.378 7.608 8.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.884 8.389 8.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.323 9.188 8.163 1.00 0.00 H new ATOM 226 N THR A 16 -1.996 12.052 4.128 1.00 0.00 N ATOM 227 CA THR A 16 -0.863 12.959 4.285 1.00 0.00 C ATOM 228 C THR A 16 0.114 12.437 5.334 1.00 0.00 C ATOM 229 O THR A 16 -0.282 12.078 6.444 1.00 0.00 O ATOM 230 CB THR A 16 -1.349 14.359 4.671 1.00 0.00 C ATOM 231 OG1 THR A 16 -2.755 14.375 4.848 1.00 0.00 O ATOM 232 CG2 THR A 16 -1.004 15.416 3.644 1.00 0.00 C ATOM 0 H THR A 16 -2.240 11.531 4.970 1.00 0.00 H new ATOM 0 HA THR A 16 -0.342 13.016 3.329 1.00 0.00 H new ATOM 0 HB THR A 16 -0.833 14.595 5.602 1.00 0.00 H new ATOM 0 HG1 THR A 16 -3.043 15.278 5.096 1.00 0.00 H new ATOM 0 HG21 THR A 16 -1.377 16.384 3.979 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.078 15.466 3.523 1.00 0.00 H new ATOM 0 HG23 THR A 16 -1.465 15.160 2.690 1.00 0.00 H new ATOM 240 N CYS A 17 1.395 12.400 4.977 1.00 0.00 N ATOM 241 CA CYS A 17 2.433 11.927 5.886 1.00 0.00 C ATOM 242 C CYS A 17 3.467 13.018 6.145 1.00 0.00 C ATOM 243 O CYS A 17 4.528 13.042 5.521 1.00 0.00 O ATOM 244 CB CYS A 17 3.118 10.685 5.312 1.00 0.00 C ATOM 245 SG CYS A 17 2.527 9.113 6.020 1.00 0.00 S ATOM 0 H CYS A 17 1.739 12.693 4.062 1.00 0.00 H new ATOM 0 HA CYS A 17 1.960 11.667 6.833 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.965 10.665 4.233 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.192 10.765 5.480 1.00 0.00 H new ATOM 250 N SER A 18 3.148 13.921 7.066 1.00 0.00 N ATOM 251 CA SER A 18 4.050 15.015 7.406 1.00 0.00 C ATOM 252 C SER A 18 5.234 14.510 8.227 1.00 0.00 C ATOM 253 O SER A 18 5.399 14.876 9.390 1.00 0.00 O ATOM 254 CB SER A 18 3.297 16.100 8.181 1.00 0.00 C ATOM 255 OG SER A 18 2.166 15.562 8.843 1.00 0.00 O ATOM 0 H SER A 18 2.273 13.917 7.590 1.00 0.00 H new ATOM 0 HA SER A 18 4.433 15.441 6.479 1.00 0.00 H new ATOM 0 HB2 SER A 18 3.964 16.560 8.910 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.981 16.887 7.497 1.00 0.00 H new ATOM 0 HG SER A 18 1.704 16.274 9.332 1.00 0.00 H new ATOM 261 N GLY A 19 6.056 13.668 7.611 1.00 0.00 N ATOM 262 CA GLY A 19 7.214 13.126 8.298 1.00 0.00 C ATOM 263 C GLY A 19 7.998 12.156 7.437 1.00 0.00 C ATOM 264 O GLY A 19 9.227 12.218 7.384 1.00 0.00 O ATOM 0 H GLY A 19 5.941 13.351 6.648 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.866 13.944 8.605 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.889 12.619 9.207 1.00 0.00 H new ATOM 268 N GLU A 20 7.288 11.259 6.761 1.00 0.00 N ATOM 269 CA GLU A 20 7.927 10.272 5.899 1.00 0.00 C ATOM 270 C GLU A 20 8.278 10.879 4.545 1.00 0.00 C ATOM 271 O GLU A 20 8.066 12.069 4.312 1.00 0.00 O ATOM 272 CB GLU A 20 7.009 9.063 5.706 1.00 0.00 C ATOM 273 CG GLU A 20 7.170 8.001 6.780 1.00 0.00 C ATOM 274 CD GLU A 20 8.488 7.258 6.673 1.00 0.00 C ATOM 275 OE1 GLU A 20 9.542 7.883 6.914 1.00 0.00 O ATOM 276 OE2 GLU A 20 8.465 6.053 6.346 1.00 0.00 O ATOM 0 H GLU A 20 6.271 11.195 6.793 1.00 0.00 H new ATOM 0 HA GLU A 20 8.849 9.947 6.381 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.973 9.402 5.694 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.210 8.617 4.732 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.100 8.469 7.762 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.348 7.288 6.707 1.00 0.00 H new ATOM 283 N THR A 21 8.819 10.053 3.654 1.00 0.00 N ATOM 284 CA THR A 21 9.200 10.509 2.322 1.00 0.00 C ATOM 285 C THR A 21 8.692 9.551 1.253 1.00 0.00 C ATOM 286 O THR A 21 7.956 9.944 0.348 1.00 0.00 O ATOM 287 CB THR A 21 10.719 10.645 2.222 1.00 0.00 C ATOM 288 OG1 THR A 21 11.265 11.087 3.452 1.00 0.00 O ATOM 289 CG2 THR A 21 11.165 11.613 1.147 1.00 0.00 C ATOM 0 H THR A 21 9.003 9.065 3.831 1.00 0.00 H new ATOM 0 HA THR A 21 8.743 11.485 2.155 1.00 0.00 H new ATOM 0 HB THR A 21 11.081 9.650 1.964 1.00 0.00 H new ATOM 0 HG1 THR A 21 12.238 11.166 3.368 1.00 0.00 H new ATOM 0 HG21 THR A 21 12.254 11.662 1.130 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.802 11.272 0.177 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.761 12.603 1.358 1.00 0.00 H new ATOM 297 N ASN A 22 9.090 8.292 1.368 1.00 0.00 N ATOM 298 CA ASN A 22 8.678 7.267 0.414 1.00 0.00 C ATOM 299 C ASN A 22 7.437 6.533 0.912 1.00 0.00 C ATOM 300 O ASN A 22 7.171 6.489 2.112 1.00 0.00 O ATOM 301 CB ASN A 22 9.806 6.255 0.180 1.00 0.00 C ATOM 302 CG ASN A 22 11.187 6.853 0.375 1.00 0.00 C ATOM 303 OD1 ASN A 22 11.444 7.993 -0.012 1.00 0.00 O ATOM 304 ND2 ASN A 22 12.083 6.082 0.980 1.00 0.00 N ATOM 0 H ASN A 22 9.699 7.953 2.113 1.00 0.00 H new ATOM 0 HA ASN A 22 8.446 7.766 -0.527 1.00 0.00 H new ATOM 0 HB2 ASN A 22 9.680 5.414 0.862 1.00 0.00 H new ATOM 0 HB3 ASN A 22 9.727 5.858 -0.832 1.00 0.00 H new ATOM 0 HD21 ASN A 22 13.029 6.429 1.141 1.00 0.00 H new ATOM 0 HD22 ASN A 22 11.826 5.143 1.284 1.00 0.00 H new ATOM 311 N CYS A 23 6.688 5.955 -0.019 1.00 0.00 N ATOM 312 CA CYS A 23 5.482 5.214 0.316 1.00 0.00 C ATOM 313 C CYS A 23 5.564 3.802 -0.253 1.00 0.00 C ATOM 314 O CYS A 23 6.603 3.402 -0.777 1.00 0.00 O ATOM 315 CB CYS A 23 4.256 5.937 -0.234 1.00 0.00 C ATOM 316 SG CYS A 23 3.476 7.080 0.953 1.00 0.00 S ATOM 0 H CYS A 23 6.898 5.987 -1.017 1.00 0.00 H new ATOM 0 HA CYS A 23 5.393 5.150 1.400 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.545 6.495 -1.124 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.520 5.196 -0.547 1.00 0.00 H new ATOM 321 N TYR A 24 4.477 3.046 -0.152 1.00 0.00 N ATOM 322 CA TYR A 24 4.467 1.681 -0.669 1.00 0.00 C ATOM 323 C TYR A 24 3.053 1.168 -0.899 1.00 0.00 C ATOM 324 O TYR A 24 2.068 1.845 -0.605 1.00 0.00 O ATOM 325 CB TYR A 24 5.202 0.741 0.286 1.00 0.00 C ATOM 326 CG TYR A 24 4.595 0.681 1.672 1.00 0.00 C ATOM 327 CD1 TYR A 24 3.362 0.078 1.891 1.00 0.00 C ATOM 328 CD2 TYR A 24 5.258 1.230 2.762 1.00 0.00 C ATOM 329 CE1 TYR A 24 2.810 0.027 3.157 1.00 0.00 C ATOM 330 CE2 TYR A 24 4.713 1.182 4.030 1.00 0.00 C ATOM 331 CZ TYR A 24 3.488 0.581 4.223 1.00 0.00 C ATOM 332 OH TYR A 24 2.942 0.531 5.487 1.00 0.00 O ATOM 0 H TYR A 24 3.602 3.348 0.277 1.00 0.00 H new ATOM 0 HA TYR A 24 4.980 1.701 -1.631 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.210 -0.262 -0.141 1.00 0.00 H new ATOM 0 HB3 TYR A 24 6.241 1.061 0.368 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.827 -0.357 1.060 1.00 0.00 H new ATOM 0 HD2 TYR A 24 6.218 1.703 2.615 1.00 0.00 H new ATOM 0 HE1 TYR A 24 1.851 -0.445 3.311 1.00 0.00 H new ATOM 0 HE2 TYR A 24 5.244 1.613 4.866 1.00 0.00 H new ATOM 0 HH TYR A 24 3.548 0.966 6.123 1.00 0.00 H new ATOM 342 N LYS A 25 2.976 -0.051 -1.418 1.00 0.00 N ATOM 343 CA LYS A 25 1.706 -0.707 -1.690 1.00 0.00 C ATOM 344 C LYS A 25 1.883 -2.217 -1.627 1.00 0.00 C ATOM 345 O LYS A 25 2.737 -2.779 -2.312 1.00 0.00 O ATOM 346 CB LYS A 25 1.169 -0.304 -3.066 1.00 0.00 C ATOM 347 CG LYS A 25 -0.340 -0.438 -3.190 1.00 0.00 C ATOM 348 CD LYS A 25 -0.788 -0.369 -4.640 1.00 0.00 C ATOM 349 CE LYS A 25 -0.912 -1.757 -5.251 1.00 0.00 C ATOM 350 NZ LYS A 25 -2.114 -1.876 -6.120 1.00 0.00 N ATOM 0 H LYS A 25 3.793 -0.611 -1.662 1.00 0.00 H new ATOM 0 HA LYS A 25 0.986 -0.393 -0.934 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.452 0.729 -3.270 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.645 -0.921 -3.828 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.659 -1.385 -2.754 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.825 0.355 -2.620 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.748 0.144 -4.702 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.074 0.221 -5.215 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.019 -1.977 -5.835 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.964 -2.500 -4.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.846 -2.310 -7.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.826 -2.470 -5.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.512 -0.931 -6.294 1.00 0.00 H new ATOM 364 N LYS A 26 1.087 -2.872 -0.794 1.00 0.00 N ATOM 365 CA LYS A 26 1.179 -4.317 -0.645 1.00 0.00 C ATOM 366 C LYS A 26 -0.121 -5.002 -1.022 1.00 0.00 C ATOM 367 O LYS A 26 -1.195 -4.405 -0.970 1.00 0.00 O ATOM 368 CB LYS A 26 1.545 -4.689 0.789 1.00 0.00 C ATOM 369 CG LYS A 26 0.841 -3.853 1.846 1.00 0.00 C ATOM 370 CD LYS A 26 1.794 -2.881 2.519 1.00 0.00 C ATOM 371 CE LYS A 26 1.536 -2.795 4.016 1.00 0.00 C ATOM 372 NZ LYS A 26 0.370 -1.923 4.333 1.00 0.00 N ATOM 0 H LYS A 26 0.374 -2.429 -0.214 1.00 0.00 H new ATOM 0 HA LYS A 26 1.962 -4.659 -1.322 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.305 -5.740 0.953 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.622 -4.584 0.916 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.022 -3.300 1.387 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.401 -4.510 2.596 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.822 -3.197 2.343 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.684 -1.893 2.072 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.359 -3.795 4.411 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.424 -2.408 4.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.703 -1.050 4.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.134 -1.685 3.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.274 -2.425 4.977 1.00 0.00 H new ATOM 386 N TRP A 27 -0.010 -6.269 -1.385 1.00 0.00 N ATOM 387 CA TRP A 27 -1.175 -7.062 -1.751 1.00 0.00 C ATOM 388 C TRP A 27 -0.877 -8.548 -1.661 1.00 0.00 C ATOM 389 O TRP A 27 0.281 -8.962 -1.613 1.00 0.00 O ATOM 390 CB TRP A 27 -1.664 -6.731 -3.159 1.00 0.00 C ATOM 391 CG TRP A 27 -0.613 -6.799 -4.202 1.00 0.00 C ATOM 392 CD1 TRP A 27 -0.394 -7.842 -5.024 1.00 0.00 C ATOM 393 CD2 TRP A 27 0.341 -5.788 -4.555 1.00 0.00 C ATOM 394 NE1 TRP A 27 0.642 -7.567 -5.872 1.00 0.00 N ATOM 395 CE2 TRP A 27 1.116 -6.311 -5.605 1.00 0.00 C ATOM 396 CE3 TRP A 27 0.620 -4.499 -4.089 1.00 0.00 C ATOM 397 CZ2 TRP A 27 2.150 -5.594 -6.198 1.00 0.00 C ATOM 398 CZ3 TRP A 27 1.647 -3.788 -4.680 1.00 0.00 C ATOM 399 CH2 TRP A 27 2.402 -4.336 -5.724 1.00 0.00 C ATOM 0 H TRP A 27 0.876 -6.772 -1.435 1.00 0.00 H new ATOM 0 HA TRP A 27 -1.961 -6.809 -1.040 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.467 -7.419 -3.423 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -2.092 -5.729 -3.156 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.956 -8.764 -5.015 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.004 -8.196 -6.589 1.00 0.00 H new ATOM 0 HE3 TRP A 27 0.044 -4.068 -3.283 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 2.733 -6.015 -7.004 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 1.871 -2.791 -4.330 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.199 -3.754 -6.163 1.00 0.00 H new ATOM 410 N TRP A 28 -1.935 -9.342 -1.637 1.00 0.00 N ATOM 411 CA TRP A 28 -1.799 -10.788 -1.553 1.00 0.00 C ATOM 412 C TRP A 28 -3.072 -11.484 -2.026 1.00 0.00 C ATOM 413 O TRP A 28 -4.039 -10.834 -2.421 1.00 0.00 O ATOM 414 CB TRP A 28 -1.496 -11.192 -0.117 1.00 0.00 C ATOM 415 CG TRP A 28 -2.483 -10.646 0.842 1.00 0.00 C ATOM 416 CD1 TRP A 28 -3.638 -11.235 1.232 1.00 0.00 C ATOM 417 CD2 TRP A 28 -2.409 -9.392 1.530 1.00 0.00 C ATOM 418 NE1 TRP A 28 -4.291 -10.432 2.119 1.00 0.00 N ATOM 419 CE2 TRP A 28 -3.560 -9.296 2.325 1.00 0.00 C ATOM 420 CE3 TRP A 28 -1.483 -8.342 1.554 1.00 0.00 C ATOM 421 CZ2 TRP A 28 -3.817 -8.197 3.138 1.00 0.00 C ATOM 422 CZ3 TRP A 28 -1.739 -7.250 2.362 1.00 0.00 C ATOM 423 CH2 TRP A 28 -2.898 -7.187 3.146 1.00 0.00 C ATOM 0 H TRP A 28 -2.899 -9.010 -1.675 1.00 0.00 H new ATOM 0 HA TRP A 28 -0.978 -11.095 -2.201 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -1.484 -12.279 -0.043 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -0.499 -10.843 0.153 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.990 -12.198 0.891 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.186 -10.646 2.560 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -0.587 -8.384 0.953 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.711 -8.144 3.741 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.034 -6.432 2.389 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.068 -6.322 3.770 1.00 0.00 H new ATOM 434 N SER A 29 -3.064 -12.812 -1.972 1.00 0.00 N ATOM 435 CA SER A 29 -4.216 -13.605 -2.384 1.00 0.00 C ATOM 436 C SER A 29 -4.499 -14.712 -1.373 1.00 0.00 C ATOM 437 O SER A 29 -4.081 -15.855 -1.557 1.00 0.00 O ATOM 438 CB SER A 29 -3.975 -14.211 -3.768 1.00 0.00 C ATOM 439 OG SER A 29 -3.538 -13.225 -4.688 1.00 0.00 O ATOM 0 H SER A 29 -2.270 -13.363 -1.646 1.00 0.00 H new ATOM 0 HA SER A 29 -5.084 -12.947 -2.430 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.229 -15.003 -3.697 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.894 -14.671 -4.132 1.00 0.00 H new ATOM 0 HG SER A 29 -3.390 -13.638 -5.564 1.00 0.00 H new ATOM 445 N ASP A 30 -5.207 -14.364 -0.305 1.00 0.00 N ATOM 446 CA ASP A 30 -5.541 -15.327 0.738 1.00 0.00 C ATOM 447 C ASP A 30 -6.823 -16.080 0.395 1.00 0.00 C ATOM 448 O ASP A 30 -7.406 -15.882 -0.671 1.00 0.00 O ATOM 449 CB ASP A 30 -5.697 -14.620 2.085 1.00 0.00 C ATOM 450 CG ASP A 30 -6.687 -13.473 2.023 1.00 0.00 C ATOM 451 OD1 ASP A 30 -7.899 -13.743 1.885 1.00 0.00 O ATOM 452 OD2 ASP A 30 -6.250 -12.306 2.114 1.00 0.00 O ATOM 0 H ASP A 30 -5.561 -13.422 -0.138 1.00 0.00 H new ATOM 0 HA ASP A 30 -4.725 -16.047 0.806 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -6.025 -15.340 2.835 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.727 -14.243 2.409 1.00 0.00 H new ATOM 457 N HIS A 31 -7.255 -16.946 1.307 1.00 0.00 N ATOM 458 CA HIS A 31 -8.467 -17.731 1.105 1.00 0.00 C ATOM 459 C HIS A 31 -9.671 -16.824 0.867 1.00 0.00 C ATOM 460 O HIS A 31 -10.453 -17.045 -0.056 1.00 0.00 O ATOM 461 CB HIS A 31 -8.724 -18.631 2.316 1.00 0.00 C ATOM 462 CG HIS A 31 -8.663 -17.904 3.624 1.00 0.00 C ATOM 463 ND1 HIS A 31 -9.779 -17.399 4.257 1.00 0.00 N ATOM 464 CD2 HIS A 31 -7.611 -17.599 4.420 1.00 0.00 C ATOM 465 CE1 HIS A 31 -9.415 -16.812 5.384 1.00 0.00 C ATOM 466 NE2 HIS A 31 -8.106 -16.921 5.507 1.00 0.00 N ATOM 0 H HIS A 31 -6.783 -17.122 2.194 1.00 0.00 H new ATOM 0 HA HIS A 31 -8.324 -18.353 0.221 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -9.705 -19.095 2.212 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.990 -19.437 2.322 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -6.575 -17.843 4.235 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -10.077 -16.326 6.085 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -7.552 -16.560 6.283 1.00 0.00 H new ATOM 475 N ARG A 32 -9.811 -15.802 1.706 1.00 0.00 N ATOM 476 CA ARG A 32 -10.918 -14.861 1.585 1.00 0.00 C ATOM 477 C ARG A 32 -10.892 -14.165 0.228 1.00 0.00 C ATOM 478 O ARG A 32 -11.935 -13.809 -0.318 1.00 0.00 O ATOM 479 CB ARG A 32 -10.859 -13.822 2.707 1.00 0.00 C ATOM 480 CG ARG A 32 -11.698 -14.192 3.920 1.00 0.00 C ATOM 481 CD ARG A 32 -11.870 -13.009 4.861 1.00 0.00 C ATOM 482 NE ARG A 32 -11.000 -13.109 6.030 1.00 0.00 N ATOM 483 CZ ARG A 32 -10.761 -12.101 6.864 1.00 0.00 C ATOM 484 NH1 ARG A 32 -11.323 -10.916 6.662 1.00 0.00 N ATOM 485 NH2 ARG A 32 -9.957 -12.278 7.904 1.00 0.00 N ATOM 0 H ARG A 32 -9.172 -15.605 2.476 1.00 0.00 H new ATOM 0 HA ARG A 32 -11.849 -15.421 1.669 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.822 -13.693 3.018 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -11.198 -12.861 2.320 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -12.677 -14.544 3.593 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -11.225 -15.017 4.453 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.653 -12.085 4.325 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -12.909 -12.952 5.186 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.549 -14.005 6.218 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.942 -10.775 5.864 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -11.136 -10.147 7.305 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -9.522 -13.187 8.064 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -9.773 -11.505 8.544 1.00 0.00 H new ATOM 499 N GLY A 33 -9.691 -13.976 -0.311 1.00 0.00 N ATOM 500 CA GLY A 33 -9.553 -13.325 -1.600 1.00 0.00 C ATOM 501 C GLY A 33 -8.307 -12.465 -1.683 1.00 0.00 C ATOM 502 O GLY A 33 -7.398 -12.597 -0.864 1.00 0.00 O ATOM 0 H GLY A 33 -8.813 -14.262 0.122 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -9.522 -14.081 -2.384 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -10.431 -12.707 -1.788 1.00 0.00 H new ATOM 506 N THR A 34 -8.267 -11.583 -2.676 1.00 0.00 N ATOM 507 CA THR A 34 -7.124 -10.698 -2.863 1.00 0.00 C ATOM 508 C THR A 34 -7.335 -9.376 -2.132 1.00 0.00 C ATOM 509 O THR A 34 -8.409 -8.779 -2.206 1.00 0.00 O ATOM 510 CB THR A 34 -6.893 -10.439 -4.353 1.00 0.00 C ATOM 511 OG1 THR A 34 -6.720 -11.659 -5.052 1.00 0.00 O ATOM 512 CG2 THR A 34 -5.680 -9.577 -4.629 1.00 0.00 C ATOM 0 H THR A 34 -9.012 -11.462 -3.362 1.00 0.00 H new ATOM 0 HA THR A 34 -6.244 -11.187 -2.445 1.00 0.00 H new ATOM 0 HB THR A 34 -7.782 -9.909 -4.696 1.00 0.00 H new ATOM 0 HG1 THR A 34 -6.575 -11.473 -6.003 1.00 0.00 H new ATOM 0 HG21 THR A 34 -5.574 -9.432 -5.704 1.00 0.00 H new ATOM 0 HG22 THR A 34 -5.803 -8.609 -4.143 1.00 0.00 H new ATOM 0 HG23 THR A 34 -4.788 -10.068 -4.239 1.00 0.00 H new ATOM 520 N ILE A 35 -6.303 -8.925 -1.427 1.00 0.00 N ATOM 521 CA ILE A 35 -6.374 -7.673 -0.684 1.00 0.00 C ATOM 522 C ILE A 35 -5.159 -6.798 -0.969 1.00 0.00 C ATOM 523 O ILE A 35 -4.086 -7.303 -1.298 1.00 0.00 O ATOM 524 CB ILE A 35 -6.470 -7.924 0.834 1.00 0.00 C ATOM 525 CG1 ILE A 35 -7.545 -8.968 1.134 1.00 0.00 C ATOM 526 CG2 ILE A 35 -6.764 -6.624 1.569 1.00 0.00 C ATOM 527 CD1 ILE A 35 -7.599 -9.381 2.589 1.00 0.00 C ATOM 0 H ILE A 35 -5.408 -9.408 -1.355 1.00 0.00 H new ATOM 0 HA ILE A 35 -7.276 -7.158 -1.015 1.00 0.00 H new ATOM 0 HB ILE A 35 -5.512 -8.307 1.185 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.517 -8.571 0.841 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.364 -9.851 0.521 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.829 -6.818 2.640 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -5.964 -5.909 1.378 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.710 -6.213 1.217 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -8.385 -10.124 2.727 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -6.640 -9.808 2.882 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.811 -8.509 3.207 1.00 0.00 H new ATOM 539 N ILE A 36 -5.334 -5.487 -0.843 1.00 0.00 N ATOM 540 CA ILE A 36 -4.248 -4.545 -1.092 1.00 0.00 C ATOM 541 C ILE A 36 -4.275 -3.388 -0.093 1.00 0.00 C ATOM 542 O ILE A 36 -5.309 -2.748 0.100 1.00 0.00 O ATOM 543 CB ILE A 36 -4.321 -3.977 -2.528 1.00 0.00 C ATOM 544 CG1 ILE A 36 -5.518 -3.032 -2.680 1.00 0.00 C ATOM 545 CG2 ILE A 36 -4.409 -5.111 -3.540 1.00 0.00 C ATOM 546 CD1 ILE A 36 -5.709 -2.513 -4.090 1.00 0.00 C ATOM 0 H ILE A 36 -6.216 -5.053 -0.570 1.00 0.00 H new ATOM 0 HA ILE A 36 -3.316 -5.096 -0.971 1.00 0.00 H new ATOM 0 HB ILE A 36 -3.411 -3.407 -2.718 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -6.423 -3.553 -2.369 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -5.389 -2.186 -2.005 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.460 -4.697 -4.547 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -3.527 -5.746 -3.453 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.303 -5.703 -3.346 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -6.574 -1.851 -4.120 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -4.820 -1.963 -4.399 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -5.870 -3.351 -4.768 1.00 0.00 H new ATOM 558 N GLU A 37 -3.133 -3.119 0.539 1.00 0.00 N ATOM 559 CA GLU A 37 -3.038 -2.033 1.509 1.00 0.00 C ATOM 560 C GLU A 37 -1.911 -1.075 1.141 1.00 0.00 C ATOM 561 O GLU A 37 -1.169 -1.311 0.186 1.00 0.00 O ATOM 562 CB GLU A 37 -2.824 -2.583 2.922 1.00 0.00 C ATOM 563 CG GLU A 37 -2.300 -4.007 2.955 1.00 0.00 C ATOM 564 CD GLU A 37 -1.666 -4.365 4.284 1.00 0.00 C ATOM 565 OE1 GLU A 37 -2.023 -3.733 5.301 1.00 0.00 O ATOM 566 OE2 GLU A 37 -0.814 -5.278 4.309 1.00 0.00 O ATOM 0 H GLU A 37 -2.266 -3.636 0.397 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.979 -1.484 1.490 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.124 -1.936 3.451 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -3.769 -2.541 3.464 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.119 -4.696 2.750 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -1.566 -4.139 2.160 1.00 0.00 H new ATOM 573 N ARG A 38 -1.789 0.010 1.898 1.00 0.00 N ATOM 574 CA ARG A 38 -0.754 1.004 1.642 1.00 0.00 C ATOM 575 C ARG A 38 -0.137 1.507 2.944 1.00 0.00 C ATOM 576 O ARG A 38 -0.499 1.057 4.031 1.00 0.00 O ATOM 577 CB ARG A 38 -1.336 2.179 0.856 1.00 0.00 C ATOM 578 CG ARG A 38 -1.786 1.805 -0.548 1.00 0.00 C ATOM 579 CD ARG A 38 -3.301 1.713 -0.641 1.00 0.00 C ATOM 580 NE ARG A 38 -3.755 1.515 -2.016 1.00 0.00 N ATOM 581 CZ ARG A 38 -3.600 0.378 -2.692 1.00 0.00 C ATOM 582 NH1 ARG A 38 -3.003 -0.663 -2.126 1.00 0.00 N ATOM 583 NH2 ARG A 38 -4.044 0.283 -3.938 1.00 0.00 N ATOM 0 H ARG A 38 -2.393 0.223 2.692 1.00 0.00 H new ATOM 0 HA ARG A 38 0.031 0.528 1.054 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -2.185 2.588 1.404 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.588 2.969 0.791 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.421 2.547 -1.258 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -1.344 0.849 -0.830 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -3.653 0.888 -0.021 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -3.745 2.625 -0.241 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.218 2.293 -2.486 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -2.660 -0.595 -1.168 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -2.887 -1.531 -2.649 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.504 1.080 -4.378 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -3.926 -0.587 -4.457 1.00 0.00 H new ATOM 597 N GLY A 39 0.797 2.446 2.823 1.00 0.00 N ATOM 598 CA GLY A 39 1.453 2.999 3.994 1.00 0.00 C ATOM 599 C GLY A 39 2.739 3.722 3.645 1.00 0.00 C ATOM 600 O GLY A 39 3.384 3.408 2.644 1.00 0.00 O ATOM 0 H GLY A 39 1.111 2.834 1.934 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.775 3.690 4.495 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.670 2.197 4.699 1.00 0.00 H new ATOM 604 N CYS A 40 3.109 4.698 4.467 1.00 0.00 N ATOM 605 CA CYS A 40 4.316 5.473 4.242 1.00 0.00 C ATOM 606 C CYS A 40 5.555 4.714 4.711 1.00 0.00 C ATOM 607 O CYS A 40 5.556 4.107 5.782 1.00 0.00 O ATOM 608 CB CYS A 40 4.206 6.809 4.971 1.00 0.00 C ATOM 609 SG CYS A 40 2.744 7.788 4.497 1.00 0.00 S ATOM 0 H CYS A 40 2.585 4.970 5.299 1.00 0.00 H new ATOM 0 HA CYS A 40 4.421 5.650 3.172 1.00 0.00 H new ATOM 0 HB2 CYS A 40 4.176 6.625 6.045 1.00 0.00 H new ATOM 0 HB3 CYS A 40 5.104 7.395 4.773 1.00 0.00 H new ATOM 614 N GLY A 41 6.607 4.753 3.898 1.00 0.00 N ATOM 615 CA GLY A 41 7.840 4.066 4.238 1.00 0.00 C ATOM 616 C GLY A 41 8.223 3.029 3.200 1.00 0.00 C ATOM 617 O GLY A 41 7.767 3.090 2.057 1.00 0.00 O ATOM 0 H GLY A 41 6.627 5.250 3.007 1.00 0.00 H new ATOM 0 HA2 GLY A 41 8.645 4.795 4.335 1.00 0.00 H new ATOM 0 HA3 GLY A 41 7.729 3.582 5.208 1.00 0.00 H new ATOM 621 N CYS A 42 9.059 2.074 3.594 1.00 0.00 N ATOM 622 CA CYS A 42 9.493 1.018 2.686 1.00 0.00 C ATOM 623 C CYS A 42 10.031 -0.185 3.460 1.00 0.00 C ATOM 624 O CYS A 42 11.204 -0.539 3.339 1.00 0.00 O ATOM 625 CB CYS A 42 10.559 1.542 1.723 1.00 0.00 C ATOM 626 SG CYS A 42 11.070 0.330 0.459 1.00 0.00 S ATOM 0 H CYS A 42 9.449 2.009 4.534 1.00 0.00 H new ATOM 0 HA CYS A 42 8.626 0.696 2.110 1.00 0.00 H new ATOM 0 HB2 CYS A 42 10.178 2.434 1.225 1.00 0.00 H new ATOM 0 HB3 CYS A 42 11.435 1.846 2.296 1.00 0.00 H new ATOM 631 N PRO A 43 9.176 -0.831 4.271 1.00 0.00 N ATOM 632 CA PRO A 43 9.570 -1.996 5.066 1.00 0.00 C ATOM 633 C PRO A 43 9.596 -3.279 4.242 1.00 0.00 C ATOM 634 O PRO A 43 9.129 -3.307 3.103 1.00 0.00 O ATOM 635 CB PRO A 43 8.476 -2.066 6.128 1.00 0.00 C ATOM 636 CG PRO A 43 7.266 -1.517 5.454 1.00 0.00 C ATOM 637 CD PRO A 43 7.758 -0.475 4.481 1.00 0.00 C ATOM 0 HA PRO A 43 10.578 -1.901 5.469 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.313 -3.090 6.463 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.740 -1.481 7.009 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.719 -2.305 4.936 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.582 -1.078 6.180 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.196 -0.502 3.547 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.654 0.532 4.886 1.00 0.00 H new ATOM 645 N LYS A 44 10.144 -4.340 4.826 1.00 0.00 N ATOM 646 CA LYS A 44 10.229 -5.628 4.146 1.00 0.00 C ATOM 647 C LYS A 44 8.953 -6.437 4.354 1.00 0.00 C ATOM 648 O LYS A 44 8.007 -5.968 4.987 1.00 0.00 O ATOM 649 CB LYS A 44 11.438 -6.417 4.652 1.00 0.00 C ATOM 650 CG LYS A 44 12.675 -6.258 3.782 1.00 0.00 C ATOM 651 CD LYS A 44 13.876 -6.966 4.387 1.00 0.00 C ATOM 652 CE LYS A 44 14.755 -7.588 3.314 1.00 0.00 C ATOM 653 NZ LYS A 44 14.145 -8.818 2.739 1.00 0.00 N ATOM 0 H LYS A 44 10.536 -4.333 5.768 1.00 0.00 H new ATOM 0 HA LYS A 44 10.349 -5.441 3.079 1.00 0.00 H new ATOM 0 HB2 LYS A 44 11.673 -6.095 5.666 1.00 0.00 H new ATOM 0 HB3 LYS A 44 11.175 -7.473 4.706 1.00 0.00 H new ATOM 0 HG2 LYS A 44 12.477 -6.660 2.789 1.00 0.00 H new ATOM 0 HG3 LYS A 44 12.900 -5.199 3.658 1.00 0.00 H new ATOM 0 HD2 LYS A 44 14.461 -6.257 4.972 1.00 0.00 H new ATOM 0 HD3 LYS A 44 13.535 -7.741 5.074 1.00 0.00 H new ATOM 0 HE2 LYS A 44 14.926 -6.862 2.519 1.00 0.00 H new ATOM 0 HE3 LYS A 44 15.729 -7.831 3.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 14.837 -9.294 2.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 13.865 -9.459 3.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 13.306 -8.561 2.180 1.00 0.00 H new ATOM 667 N VAL A 45 8.934 -7.654 3.819 1.00 0.00 N ATOM 668 CA VAL A 45 7.772 -8.524 3.949 1.00 0.00 C ATOM 669 C VAL A 45 8.179 -9.994 3.953 1.00 0.00 C ATOM 670 O VAL A 45 9.297 -10.341 3.573 1.00 0.00 O ATOM 671 CB VAL A 45 6.762 -8.287 2.810 1.00 0.00 C ATOM 672 CG1 VAL A 45 6.026 -6.973 3.014 1.00 0.00 C ATOM 673 CG2 VAL A 45 7.464 -8.311 1.460 1.00 0.00 C ATOM 0 H VAL A 45 9.708 -8.059 3.293 1.00 0.00 H new ATOM 0 HA VAL A 45 7.301 -8.279 4.901 1.00 0.00 H new ATOM 0 HB VAL A 45 6.028 -9.093 2.826 1.00 0.00 H new ATOM 0 HG11 VAL A 45 5.317 -6.823 2.200 1.00 0.00 H new ATOM 0 HG12 VAL A 45 5.489 -7.000 3.962 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.743 -6.152 3.026 1.00 0.00 H new ATOM 0 HG21 VAL A 45 6.735 -8.142 0.668 1.00 0.00 H new ATOM 0 HG22 VAL A 45 8.221 -7.527 1.430 1.00 0.00 H new ATOM 0 HG23 VAL A 45 7.940 -9.281 1.314 1.00 0.00 H new ATOM 683 N LYS A 46 7.263 -10.852 4.391 1.00 0.00 N ATOM 684 CA LYS A 46 7.515 -12.277 4.455 1.00 0.00 C ATOM 685 C LYS A 46 7.356 -12.922 3.079 1.00 0.00 C ATOM 686 O LYS A 46 6.854 -12.295 2.146 1.00 0.00 O ATOM 687 CB LYS A 46 6.557 -12.931 5.454 1.00 0.00 C ATOM 688 CG LYS A 46 6.995 -12.785 6.904 1.00 0.00 C ATOM 689 CD LYS A 46 8.378 -13.371 7.131 1.00 0.00 C ATOM 690 CE LYS A 46 8.491 -14.015 8.503 1.00 0.00 C ATOM 691 NZ LYS A 46 7.955 -15.405 8.509 1.00 0.00 N ATOM 0 H LYS A 46 6.334 -10.576 4.708 1.00 0.00 H new ATOM 0 HA LYS A 46 8.542 -12.430 4.787 1.00 0.00 H new ATOM 0 HB2 LYS A 46 5.567 -12.491 5.336 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.465 -13.991 5.216 1.00 0.00 H new ATOM 0 HG2 LYS A 46 6.996 -11.731 7.180 1.00 0.00 H new ATOM 0 HG3 LYS A 46 6.276 -13.284 7.554 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.591 -14.113 6.361 1.00 0.00 H new ATOM 0 HD3 LYS A 46 9.128 -12.586 7.033 1.00 0.00 H new ATOM 0 HE2 LYS A 46 9.536 -14.027 8.814 1.00 0.00 H new ATOM 0 HE3 LYS A 46 7.949 -13.413 9.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 8.050 -15.810 9.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 6.951 -15.391 8.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 8.489 -15.986 7.832 1.00 0.00 H new ATOM 705 N PRO A 47 7.779 -14.191 2.935 1.00 0.00 N ATOM 706 CA PRO A 47 7.676 -14.909 1.676 1.00 0.00 C ATOM 707 C PRO A 47 6.263 -15.426 1.425 1.00 0.00 C ATOM 708 O PRO A 47 5.911 -16.531 1.840 1.00 0.00 O ATOM 709 CB PRO A 47 8.657 -16.072 1.829 1.00 0.00 C ATOM 710 CG PRO A 47 9.031 -16.155 3.263 1.00 0.00 C ATOM 711 CD PRO A 47 8.380 -15.013 3.989 1.00 0.00 C ATOM 0 HA PRO A 47 7.903 -14.267 0.825 1.00 0.00 H new ATOM 0 HB2 PRO A 47 8.201 -17.005 1.497 1.00 0.00 H new ATOM 0 HB3 PRO A 47 9.541 -15.912 1.211 1.00 0.00 H new ATOM 0 HG2 PRO A 47 8.707 -17.106 3.685 1.00 0.00 H new ATOM 0 HG3 PRO A 47 10.114 -16.108 3.376 1.00 0.00 H new ATOM 0 HD2 PRO A 47 7.626 -15.369 4.691 1.00 0.00 H new ATOM 0 HD3 PRO A 47 9.109 -14.444 4.566 1.00 0.00 H new ATOM 719 N GLY A 48 5.459 -14.617 0.744 1.00 0.00 N ATOM 720 CA GLY A 48 4.091 -15.001 0.447 1.00 0.00 C ATOM 721 C GLY A 48 3.227 -13.805 0.094 1.00 0.00 C ATOM 722 O GLY A 48 2.266 -13.926 -0.665 1.00 0.00 O ATOM 0 H GLY A 48 5.731 -13.699 0.391 1.00 0.00 H new ATOM 0 HA2 GLY A 48 4.085 -15.709 -0.382 1.00 0.00 H new ATOM 0 HA3 GLY A 48 3.664 -15.515 1.308 1.00 0.00 H new ATOM 726 N VAL A 49 3.576 -12.647 0.646 1.00 0.00 N ATOM 727 CA VAL A 49 2.834 -11.420 0.389 1.00 0.00 C ATOM 728 C VAL A 49 3.629 -10.486 -0.517 1.00 0.00 C ATOM 729 O VAL A 49 4.842 -10.342 -0.361 1.00 0.00 O ATOM 730 CB VAL A 49 2.498 -10.683 1.700 1.00 0.00 C ATOM 731 CG1 VAL A 49 1.581 -9.501 1.432 1.00 0.00 C ATOM 732 CG2 VAL A 49 1.870 -11.637 2.706 1.00 0.00 C ATOM 0 H VAL A 49 4.370 -12.534 1.276 1.00 0.00 H new ATOM 0 HA VAL A 49 1.905 -11.704 -0.106 1.00 0.00 H new ATOM 0 HB VAL A 49 3.426 -10.302 2.126 1.00 0.00 H new ATOM 0 HG11 VAL A 49 1.356 -8.995 2.371 1.00 0.00 H new ATOM 0 HG12 VAL A 49 2.074 -8.805 0.753 1.00 0.00 H new ATOM 0 HG13 VAL A 49 0.654 -9.855 0.980 1.00 0.00 H new ATOM 0 HG21 VAL A 49 1.640 -11.097 3.625 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.952 -12.052 2.290 1.00 0.00 H new ATOM 0 HG23 VAL A 49 2.567 -12.446 2.925 1.00 0.00 H new ATOM 742 N ASN A 50 2.944 -9.854 -1.466 1.00 0.00 N ATOM 743 CA ASN A 50 3.599 -8.938 -2.395 1.00 0.00 C ATOM 744 C ASN A 50 3.646 -7.526 -1.824 1.00 0.00 C ATOM 745 O ASN A 50 2.758 -7.114 -1.079 1.00 0.00 O ATOM 746 CB ASN A 50 2.883 -8.923 -3.747 1.00 0.00 C ATOM 747 CG ASN A 50 2.251 -10.258 -4.096 1.00 0.00 C ATOM 748 OD1 ASN A 50 2.924 -11.171 -4.573 1.00 0.00 O ATOM 749 ND2 ASN A 50 0.951 -10.377 -3.858 1.00 0.00 N ATOM 0 H ASN A 50 1.940 -9.959 -1.612 1.00 0.00 H new ATOM 0 HA ASN A 50 4.619 -9.294 -2.542 1.00 0.00 H new ATOM 0 HB2 ASN A 50 2.111 -8.153 -3.735 1.00 0.00 H new ATOM 0 HB3 ASN A 50 3.594 -8.649 -4.526 1.00 0.00 H new ATOM 0 HD21 ASN A 50 0.471 -11.251 -4.072 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.431 -9.594 -3.461 1.00 0.00 H new ATOM 756 N LEU A 51 4.694 -6.793 -2.179 1.00 0.00 N ATOM 757 CA LEU A 51 4.874 -5.428 -1.709 1.00 0.00 C ATOM 758 C LEU A 51 5.845 -4.674 -2.616 1.00 0.00 C ATOM 759 O LEU A 51 6.777 -5.264 -3.164 1.00 0.00 O ATOM 760 CB LEU A 51 5.394 -5.443 -0.269 1.00 0.00 C ATOM 761 CG LEU A 51 5.966 -4.119 0.241 1.00 0.00 C ATOM 762 CD1 LEU A 51 4.846 -3.157 0.596 1.00 0.00 C ATOM 763 CD2 LEU A 51 6.866 -4.365 1.440 1.00 0.00 C ATOM 0 H LEU A 51 5.436 -7.125 -2.795 1.00 0.00 H new ATOM 0 HA LEU A 51 3.913 -4.915 -1.736 1.00 0.00 H new ATOM 0 HB2 LEU A 51 4.579 -5.744 0.389 1.00 0.00 H new ATOM 0 HB3 LEU A 51 6.167 -6.207 -0.189 1.00 0.00 H new ATOM 0 HG LEU A 51 6.562 -3.666 -0.551 1.00 0.00 H new ATOM 0 HD11 LEU A 51 5.271 -2.221 0.957 1.00 0.00 H new ATOM 0 HD12 LEU A 51 4.239 -2.963 -0.288 1.00 0.00 H new ATOM 0 HD13 LEU A 51 4.222 -3.596 1.375 1.00 0.00 H new ATOM 0 HD21 LEU A 51 7.267 -3.416 1.794 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.290 -4.836 2.237 1.00 0.00 H new ATOM 0 HD23 LEU A 51 7.687 -5.021 1.150 1.00 0.00 H new ATOM 775 N ASN A 52 5.629 -3.371 -2.771 1.00 0.00 N ATOM 776 CA ASN A 52 6.501 -2.554 -3.612 1.00 0.00 C ATOM 777 C ASN A 52 6.472 -1.084 -3.190 1.00 0.00 C ATOM 778 O ASN A 52 5.410 -0.467 -3.123 1.00 0.00 O ATOM 779 CB ASN A 52 6.108 -2.700 -5.089 1.00 0.00 C ATOM 780 CG ASN A 52 4.984 -1.766 -5.504 1.00 0.00 C ATOM 781 OD1 ASN A 52 5.095 -1.048 -6.498 1.00 0.00 O ATOM 782 ND2 ASN A 52 3.894 -1.771 -4.746 1.00 0.00 N ATOM 0 H ASN A 52 4.864 -2.860 -2.330 1.00 0.00 H new ATOM 0 HA ASN A 52 7.522 -2.913 -3.483 1.00 0.00 H new ATOM 0 HB2 ASN A 52 6.981 -2.506 -5.712 1.00 0.00 H new ATOM 0 HB3 ASN A 52 5.804 -3.730 -5.278 1.00 0.00 H new ATOM 0 HD21 ASN A 52 3.108 -1.164 -4.979 1.00 0.00 H new ATOM 0 HD22 ASN A 52 3.843 -2.382 -3.931 1.00 0.00 H new ATOM 789 N CYS A 53 7.651 -0.531 -2.909 1.00 0.00 N ATOM 790 CA CYS A 53 7.769 0.858 -2.498 1.00 0.00 C ATOM 791 C CYS A 53 7.806 1.788 -3.706 1.00 0.00 C ATOM 792 O CYS A 53 8.115 1.365 -4.820 1.00 0.00 O ATOM 793 CB CYS A 53 9.041 1.049 -1.673 1.00 0.00 C ATOM 794 SG CYS A 53 9.323 -0.234 -0.410 1.00 0.00 S ATOM 0 H CYS A 53 8.539 -1.030 -2.960 1.00 0.00 H new ATOM 0 HA CYS A 53 6.896 1.107 -1.895 1.00 0.00 H new ATOM 0 HB2 CYS A 53 9.897 1.071 -2.348 1.00 0.00 H new ATOM 0 HB3 CYS A 53 8.998 2.021 -1.182 1.00 0.00 H new ATOM 799 N CYS A 54 7.499 3.060 -3.475 1.00 0.00 N ATOM 800 CA CYS A 54 7.509 4.059 -4.537 1.00 0.00 C ATOM 801 C CYS A 54 7.603 5.453 -3.970 1.00 0.00 C ATOM 802 O CYS A 54 7.280 5.700 -2.808 1.00 0.00 O ATOM 803 CB CYS A 54 6.272 3.936 -5.424 1.00 0.00 C ATOM 804 SG CYS A 54 4.725 3.621 -4.515 1.00 0.00 S ATOM 0 H CYS A 54 7.239 3.424 -2.558 1.00 0.00 H new ATOM 0 HA CYS A 54 8.391 3.873 -5.149 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.160 4.854 -6.001 1.00 0.00 H new ATOM 0 HB3 CYS A 54 6.431 3.128 -6.138 1.00 0.00 H new ATOM 809 N ARG A 55 8.090 6.350 -4.800 1.00 0.00 N ATOM 810 CA ARG A 55 8.288 7.723 -4.415 1.00 0.00 C ATOM 811 C ARG A 55 7.520 8.676 -5.329 1.00 0.00 C ATOM 812 O ARG A 55 8.018 9.744 -5.685 1.00 0.00 O ATOM 813 CB ARG A 55 9.783 8.023 -4.462 1.00 0.00 C ATOM 814 CG ARG A 55 10.647 6.825 -4.833 1.00 0.00 C ATOM 815 CD ARG A 55 12.122 7.103 -4.593 1.00 0.00 C ATOM 816 NE ARG A 55 12.794 5.971 -3.956 1.00 0.00 N ATOM 817 CZ ARG A 55 14.107 5.757 -4.015 1.00 0.00 C ATOM 818 NH1 ARG A 55 14.896 6.598 -4.671 1.00 0.00 N ATOM 819 NH2 ARG A 55 14.631 4.699 -3.412 1.00 0.00 N ATOM 0 H ARG A 55 8.359 6.143 -5.762 1.00 0.00 H new ATOM 0 HA ARG A 55 7.905 7.873 -3.405 1.00 0.00 H new ATOM 0 HB2 ARG A 55 9.960 8.822 -5.182 1.00 0.00 H new ATOM 0 HB3 ARG A 55 10.098 8.397 -3.488 1.00 0.00 H new ATOM 0 HG2 ARG A 55 10.339 5.959 -4.247 1.00 0.00 H new ATOM 0 HG3 ARG A 55 10.490 6.573 -5.882 1.00 0.00 H new ATOM 0 HD2 ARG A 55 12.608 7.326 -5.543 1.00 0.00 H new ATOM 0 HD3 ARG A 55 12.227 7.988 -3.965 1.00 0.00 H new ATOM 0 HE ARG A 55 12.223 5.305 -3.435 1.00 0.00 H new ATOM 0 HH11 ARG A 55 14.498 7.415 -5.134 1.00 0.00 H new ATOM 0 HH12 ARG A 55 15.901 6.428 -4.712 1.00 0.00 H new ATOM 0 HH21 ARG A 55 14.029 4.051 -2.904 1.00 0.00 H new ATOM 0 HH22 ARG A 55 15.636 4.533 -3.456 1.00 0.00 H new ATOM 833 N THR A 56 6.307 8.284 -5.706 1.00 0.00 N ATOM 834 CA THR A 56 5.477 9.109 -6.577 1.00 0.00 C ATOM 835 C THR A 56 4.094 9.324 -5.970 1.00 0.00 C ATOM 836 O THR A 56 3.596 8.484 -5.219 1.00 0.00 O ATOM 837 CB THR A 56 5.348 8.460 -7.957 1.00 0.00 C ATOM 838 OG1 THR A 56 5.575 7.065 -7.878 1.00 0.00 O ATOM 839 CG2 THR A 56 6.315 9.026 -8.975 1.00 0.00 C ATOM 0 H THR A 56 5.878 7.403 -5.423 1.00 0.00 H new ATOM 0 HA THR A 56 5.960 10.080 -6.684 1.00 0.00 H new ATOM 0 HB THR A 56 4.331 8.676 -8.285 1.00 0.00 H new ATOM 0 HG1 THR A 56 5.486 6.668 -8.770 1.00 0.00 H new ATOM 0 HG21 THR A 56 6.172 8.523 -9.932 1.00 0.00 H new ATOM 0 HG22 THR A 56 6.133 10.094 -9.095 1.00 0.00 H new ATOM 0 HG23 THR A 56 7.338 8.869 -8.632 1.00 0.00 H new ATOM 847 N ASP A 57 3.477 10.454 -6.301 1.00 0.00 N ATOM 848 CA ASP A 57 2.150 10.777 -5.790 1.00 0.00 C ATOM 849 C ASP A 57 1.122 9.761 -6.276 1.00 0.00 C ATOM 850 O ASP A 57 1.015 9.497 -7.473 1.00 0.00 O ATOM 851 CB ASP A 57 1.744 12.188 -6.227 1.00 0.00 C ATOM 852 CG ASP A 57 1.335 13.059 -5.055 1.00 0.00 C ATOM 853 OD1 ASP A 57 0.137 13.054 -4.700 1.00 0.00 O ATOM 854 OD2 ASP A 57 2.212 13.746 -4.491 1.00 0.00 O ATOM 0 H ASP A 57 3.874 11.160 -6.920 1.00 0.00 H new ATOM 0 HA ASP A 57 2.183 10.739 -4.701 1.00 0.00 H new ATOM 0 HB2 ASP A 57 2.576 12.657 -6.752 1.00 0.00 H new ATOM 0 HB3 ASP A 57 0.917 12.123 -6.934 1.00 0.00 H new ATOM 859 N ARG A 58 0.368 9.192 -5.340 1.00 0.00 N ATOM 860 CA ARG A 58 -0.648 8.202 -5.677 1.00 0.00 C ATOM 861 C ARG A 58 -0.022 6.992 -6.364 1.00 0.00 C ATOM 862 O ARG A 58 -0.679 6.298 -7.140 1.00 0.00 O ATOM 863 CB ARG A 58 -1.712 8.824 -6.585 1.00 0.00 C ATOM 864 CG ARG A 58 -2.452 9.986 -5.942 1.00 0.00 C ATOM 865 CD ARG A 58 -3.501 10.563 -6.878 1.00 0.00 C ATOM 866 NE ARG A 58 -4.696 10.998 -6.160 1.00 0.00 N ATOM 867 CZ ARG A 58 -5.592 11.849 -6.656 1.00 0.00 C ATOM 868 NH1 ARG A 58 -5.432 12.358 -7.872 1.00 0.00 N ATOM 869 NH2 ARG A 58 -6.650 12.191 -5.935 1.00 0.00 N ATOM 0 H ARG A 58 0.442 9.399 -4.344 1.00 0.00 H new ATOM 0 HA ARG A 58 -1.118 7.869 -4.751 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -1.238 9.169 -7.504 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -2.432 8.056 -6.867 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -2.929 9.650 -5.021 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -1.740 10.764 -5.667 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -3.077 11.408 -7.421 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -3.777 9.813 -7.620 1.00 0.00 H new ATOM 0 HE ARG A 58 -4.854 10.628 -5.223 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -4.620 12.097 -8.431 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -6.122 13.009 -8.247 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -6.778 11.802 -5.001 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -7.337 12.843 -6.314 1.00 0.00 H new ATOM 883 N CYS A 59 1.252 6.748 -6.075 1.00 0.00 N ATOM 884 CA CYS A 59 1.971 5.629 -6.663 1.00 0.00 C ATOM 885 C CYS A 59 1.392 4.294 -6.199 1.00 0.00 C ATOM 886 O CYS A 59 1.489 3.288 -6.901 1.00 0.00 O ATOM 887 CB CYS A 59 3.450 5.716 -6.291 1.00 0.00 C ATOM 888 SG CYS A 59 3.797 5.426 -4.526 1.00 0.00 S ATOM 0 H CYS A 59 1.808 7.314 -5.434 1.00 0.00 H new ATOM 0 HA CYS A 59 1.863 5.683 -7.746 1.00 0.00 H new ATOM 0 HB2 CYS A 59 4.005 4.988 -6.883 1.00 0.00 H new ATOM 0 HB3 CYS A 59 3.824 6.702 -6.566 1.00 0.00 H new ATOM 893 N ASN A 60 0.798 4.291 -5.010 1.00 0.00 N ATOM 894 CA ASN A 60 0.212 3.079 -4.452 1.00 0.00 C ATOM 895 C ASN A 60 -1.299 3.056 -4.661 1.00 0.00 C ATOM 896 O ASN A 60 -2.043 2.529 -3.832 1.00 0.00 O ATOM 897 CB ASN A 60 0.536 2.977 -2.960 1.00 0.00 C ATOM 898 CG ASN A 60 0.141 4.223 -2.194 1.00 0.00 C ATOM 899 OD1 ASN A 60 -0.398 5.172 -2.762 1.00 0.00 O ATOM 900 ND2 ASN A 60 0.411 4.225 -0.894 1.00 0.00 N ATOM 0 H ASN A 60 0.710 5.115 -4.415 1.00 0.00 H new ATOM 0 HA ASN A 60 0.642 2.223 -4.972 1.00 0.00 H new ATOM 0 HB2 ASN A 60 0.019 2.115 -2.537 1.00 0.00 H new ATOM 0 HB3 ASN A 60 1.604 2.801 -2.835 1.00 0.00 H new ATOM 0 HD21 ASN A 60 0.170 5.036 -0.324 1.00 0.00 H new ATOM 0 HD22 ASN A 60 0.859 3.415 -0.465 1.00 0.00 H new ATOM 907 N ASN A 61 -1.747 3.630 -5.773 1.00 0.00 N ATOM 908 CA ASN A 61 -3.164 3.676 -6.094 1.00 0.00 C ATOM 909 C ASN A 61 -3.701 2.280 -6.392 1.00 0.00 C ATOM 910 O ASN A 61 -4.903 2.166 -6.711 1.00 0.00 O ATOM 911 CB ASN A 61 -3.393 4.592 -7.294 1.00 0.00 C ATOM 912 CG ASN A 61 -2.549 4.198 -8.491 1.00 0.00 C ATOM 913 OD1 ASN A 61 -2.464 3.022 -8.846 1.00 0.00 O ATOM 914 ND2 ASN A 61 -1.919 5.183 -9.121 1.00 0.00 N ATOM 915 OXT ASN A 61 -2.915 1.313 -6.303 1.00 0.00 O ATOM 0 H ASN A 61 -1.144 4.071 -6.468 1.00 0.00 H new ATOM 0 HA ASN A 61 -3.701 4.070 -5.231 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -4.447 4.566 -7.572 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -3.162 5.620 -7.013 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -1.337 4.979 -9.933 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -2.017 6.144 -8.793 1.00 0.00 H new