USER MOD reduce.3.24.130724 H: found=0, std=0, add=465, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 459 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 47 ASN : amide:sc= 1.35 K(o=2.5,f=-8.5!) USER MOD Set 1.2: A 49 THR OG1 : rot 66:sc= 1.14 USER MOD Set 2.1: A 2 THR OG1 : rot 164:sc= 2.09 USER MOD Set 2.2: A 5 GLN : amide:sc= 0.924 K(o=3,f=1.3) USER MOD Single : A 1 LEU N :NH3+ -115:sc=-0.00411 (180deg=-1.6!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 75:sc= 1.16 USER MOD Single : A 10 HIS : no HD1:sc=-0.00731 X(o=-0.0073,f=-0.00075) USER MOD Single : A 15 HIS : no HE2:sc= 0.697 K(o=0.7,f=-3.7!) USER MOD Single : A 18 SER OG : rot -25:sc= 1.26 USER MOD Single : A 22 LYS NZ :NH3+ 177:sc= 0.986 (180deg=0.956) USER MOD Single : A 26 ASN : amide:sc= 0.0873 X(o=0.087,f=0) USER MOD Single : A 28 ASN : amide:sc= 0.904 K(o=0.9,f=-0.072) USER MOD Single : A 29 TYR OH : rot -161:sc= 1.2 USER MOD Single : A 33 GLN : amide:sc= 2.81 K(o=2.8,f=-6.2!) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 102:sc= 1.53 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 THR OG1 : rot -89:sc= 1.87 USER MOD Single : A 56 SER OG : rot 180:sc= -0.0296 USER MOD Single : A 59 HIS : no HD1:sc= -0.233 X(o=-0.23,f=-0.15) USER MOD Single : A 60 HIS : no HE2:sc= -2.15 K(o=-2.1,f=-5.7!) USER MOD Single : A 61 ASN : amide:sc= 0 X(o=0,f=-0.054) USER MOD Single : A 63 SER OG : rot 180:sc=5.03e-05 USER MOD Single : A 65 SER OG : rot 82:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 15.000 9.981 0.341 1.00 0.00 N ATOM 2 CA LEU A 1 13.970 8.962 0.499 1.00 0.00 C ATOM 3 C LEU A 1 12.929 9.401 1.549 1.00 0.00 C ATOM 4 O LEU A 1 12.992 10.501 2.098 1.00 0.00 O ATOM 5 CB LEU A 1 14.622 7.597 0.829 1.00 0.00 C ATOM 6 CG LEU A 1 15.078 6.793 -0.407 1.00 0.00 C ATOM 7 CD1 LEU A 1 16.344 7.355 -1.059 1.00 0.00 C ATOM 8 CD2 LEU A 1 15.347 5.340 -0.005 1.00 0.00 C ATOM 0 H1 LEU A 1 14.953 10.376 -0.620 1.00 0.00 H new ATOM 0 H2 LEU A 1 14.847 10.740 1.035 1.00 0.00 H new ATOM 0 H3 LEU A 1 15.936 9.555 0.495 1.00 0.00 H new ATOM 0 HA LEU A 1 13.429 8.840 -0.439 1.00 0.00 H new ATOM 0 HB2 LEU A 1 15.483 7.766 1.475 1.00 0.00 H new ATOM 0 HB3 LEU A 1 13.911 6.996 1.396 1.00 0.00 H new ATOM 0 HG LEU A 1 14.270 6.862 -1.135 1.00 0.00 H new ATOM 0 HD11 LEU A 1 16.611 6.744 -1.922 1.00 0.00 H new ATOM 0 HD12 LEU A 1 16.162 8.380 -1.382 1.00 0.00 H new ATOM 0 HD13 LEU A 1 17.161 7.341 -0.338 1.00 0.00 H new ATOM 0 HD21 LEU A 1 15.669 4.774 -0.879 1.00 0.00 H new ATOM 0 HD22 LEU A 1 16.129 5.311 0.754 1.00 0.00 H new ATOM 0 HD23 LEU A 1 14.435 4.899 0.397 1.00 0.00 H new ATOM 20 N THR A 2 11.945 8.535 1.795 1.00 0.00 N ATOM 21 CA THR A 2 10.863 8.633 2.774 1.00 0.00 C ATOM 22 C THR A 2 10.629 7.250 3.384 1.00 0.00 C ATOM 23 O THR A 2 11.079 6.253 2.817 1.00 0.00 O ATOM 24 CB THR A 2 9.555 9.095 2.106 1.00 0.00 C ATOM 25 OG1 THR A 2 9.264 8.234 1.020 1.00 0.00 O ATOM 26 CG2 THR A 2 9.611 10.541 1.612 1.00 0.00 C ATOM 0 H THR A 2 11.880 7.667 1.264 1.00 0.00 H new ATOM 0 HA THR A 2 11.147 9.359 3.536 1.00 0.00 H new ATOM 0 HB THR A 2 8.771 9.052 2.862 1.00 0.00 H new ATOM 0 HG1 THR A 2 8.330 8.355 0.748 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.659 10.805 1.151 1.00 0.00 H new ATOM 0 HG22 THR A 2 9.804 11.206 2.454 1.00 0.00 H new ATOM 0 HG23 THR A 2 10.410 10.644 0.878 1.00 0.00 H new ATOM 34 N LYS A 3 9.863 7.153 4.483 1.00 0.00 N ATOM 35 CA LYS A 3 9.478 5.864 5.082 1.00 0.00 C ATOM 36 C LYS A 3 8.838 4.916 4.056 1.00 0.00 C ATOM 37 O LYS A 3 9.157 3.729 4.037 1.00 0.00 O ATOM 38 CB LYS A 3 8.554 6.103 6.287 1.00 0.00 C ATOM 39 CG LYS A 3 8.390 4.831 7.136 1.00 0.00 C ATOM 40 CD LYS A 3 7.310 5.016 8.208 1.00 0.00 C ATOM 41 CE LYS A 3 7.103 3.703 8.965 1.00 0.00 C ATOM 42 NZ LYS A 3 6.031 3.829 9.967 1.00 0.00 N ATOM 0 H LYS A 3 9.494 7.963 4.980 1.00 0.00 H new ATOM 0 HA LYS A 3 10.384 5.368 5.430 1.00 0.00 H new ATOM 0 HB2 LYS A 3 8.961 6.904 6.905 1.00 0.00 H new ATOM 0 HB3 LYS A 3 7.577 6.436 5.937 1.00 0.00 H new ATOM 0 HG2 LYS A 3 8.127 3.992 6.492 1.00 0.00 H new ATOM 0 HG3 LYS A 3 9.339 4.583 7.611 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.604 5.804 8.901 1.00 0.00 H new ATOM 0 HD3 LYS A 3 6.375 5.331 7.745 1.00 0.00 H new ATOM 0 HE2 LYS A 3 6.854 2.909 8.260 1.00 0.00 H new ATOM 0 HE3 LYS A 3 8.032 3.413 9.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.913 2.924 10.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.281 4.571 10.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.141 4.082 9.493 1.00 0.00 H new ATOM 56 N CYS A 4 8.015 5.457 3.150 1.00 0.00 N ATOM 57 CA CYS A 4 7.482 4.720 2.010 1.00 0.00 C ATOM 58 C CYS A 4 8.607 4.168 1.124 1.00 0.00 C ATOM 59 O CYS A 4 8.743 2.953 1.005 1.00 0.00 O ATOM 60 CB CYS A 4 6.501 5.597 1.222 1.00 0.00 C ATOM 61 SG CYS A 4 5.560 4.646 0.006 1.00 0.00 S ATOM 0 H CYS A 4 7.701 6.426 3.192 1.00 0.00 H new ATOM 0 HA CYS A 4 6.930 3.857 2.382 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.812 6.081 1.914 1.00 0.00 H new ATOM 0 HB3 CYS A 4 7.051 6.389 0.714 1.00 0.00 H new ATOM 66 N GLN A 5 9.433 5.037 0.527 1.00 0.00 N ATOM 67 CA GLN A 5 10.498 4.627 -0.399 1.00 0.00 C ATOM 68 C GLN A 5 11.532 3.696 0.258 1.00 0.00 C ATOM 69 O GLN A 5 12.051 2.793 -0.398 1.00 0.00 O ATOM 70 CB GLN A 5 11.184 5.874 -0.971 1.00 0.00 C ATOM 71 CG GLN A 5 10.251 6.682 -1.887 1.00 0.00 C ATOM 72 CD GLN A 5 10.843 8.044 -2.216 1.00 0.00 C ATOM 73 OE1 GLN A 5 11.353 8.289 -3.295 1.00 0.00 O ATOM 74 NE2 GLN A 5 10.797 8.978 -1.286 1.00 0.00 N ATOM 0 H GLN A 5 9.382 6.045 0.672 1.00 0.00 H new ATOM 0 HA GLN A 5 10.034 4.055 -1.203 1.00 0.00 H new ATOM 0 HB2 GLN A 5 11.524 6.508 -0.152 1.00 0.00 H new ATOM 0 HB3 GLN A 5 12.070 5.574 -1.531 1.00 0.00 H new ATOM 0 HG2 GLN A 5 10.074 6.128 -2.809 1.00 0.00 H new ATOM 0 HG3 GLN A 5 9.284 6.811 -1.402 1.00 0.00 H new ATOM 0 HE21 GLN A 5 10.371 8.777 -0.381 1.00 0.00 H new ATOM 0 HE22 GLN A 5 11.188 9.902 -1.471 1.00 0.00 H new ATOM 83 N GLU A 6 11.797 3.877 1.555 1.00 0.00 N ATOM 84 CA GLU A 6 12.583 2.973 2.394 1.00 0.00 C ATOM 85 C GLU A 6 11.925 1.597 2.460 1.00 0.00 C ATOM 86 O GLU A 6 12.534 0.620 2.046 1.00 0.00 O ATOM 87 CB GLU A 6 12.716 3.568 3.801 1.00 0.00 C ATOM 88 CG GLU A 6 13.683 4.762 3.850 1.00 0.00 C ATOM 89 CD GLU A 6 13.378 5.716 5.009 1.00 0.00 C ATOM 90 OE1 GLU A 6 13.037 5.217 6.105 1.00 0.00 O ATOM 91 OE2 GLU A 6 13.473 6.942 4.778 1.00 0.00 O ATOM 0 H GLU A 6 11.456 4.690 2.068 1.00 0.00 H new ATOM 0 HA GLU A 6 13.575 2.855 1.958 1.00 0.00 H new ATOM 0 HB2 GLU A 6 11.734 3.886 4.151 1.00 0.00 H new ATOM 0 HB3 GLU A 6 13.064 2.795 4.487 1.00 0.00 H new ATOM 0 HG2 GLU A 6 14.705 4.394 3.945 1.00 0.00 H new ATOM 0 HG3 GLU A 6 13.628 5.309 2.909 1.00 0.00 H new ATOM 98 N GLU A 7 10.678 1.502 2.933 1.00 0.00 N ATOM 99 CA GLU A 7 9.967 0.223 3.027 1.00 0.00 C ATOM 100 C GLU A 7 9.820 -0.468 1.665 1.00 0.00 C ATOM 101 O GLU A 7 10.013 -1.676 1.590 1.00 0.00 O ATOM 102 CB GLU A 7 8.595 0.423 3.681 1.00 0.00 C ATOM 103 CG GLU A 7 8.709 0.690 5.190 1.00 0.00 C ATOM 104 CD GLU A 7 7.360 0.978 5.856 1.00 0.00 C ATOM 105 OE1 GLU A 7 6.434 1.453 5.154 1.00 0.00 O ATOM 106 OE2 GLU A 7 7.273 0.744 7.081 1.00 0.00 O ATOM 0 H GLU A 7 10.137 2.303 3.259 1.00 0.00 H new ATOM 0 HA GLU A 7 10.570 -0.435 3.653 1.00 0.00 H new ATOM 0 HB2 GLU A 7 8.084 1.259 3.203 1.00 0.00 H new ATOM 0 HB3 GLU A 7 7.982 -0.463 3.515 1.00 0.00 H new ATOM 0 HG2 GLU A 7 9.167 -0.174 5.672 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.375 1.537 5.353 1.00 0.00 H new ATOM 113 N VAL A 8 9.541 0.280 0.589 1.00 0.00 N ATOM 114 CA VAL A 8 9.482 -0.246 -0.785 1.00 0.00 C ATOM 115 C VAL A 8 10.850 -0.745 -1.272 1.00 0.00 C ATOM 116 O VAL A 8 10.922 -1.700 -2.045 1.00 0.00 O ATOM 117 CB VAL A 8 8.907 0.812 -1.752 1.00 0.00 C ATOM 118 CG1 VAL A 8 8.876 0.356 -3.217 1.00 0.00 C ATOM 119 CG2 VAL A 8 7.445 1.119 -1.405 1.00 0.00 C ATOM 0 H VAL A 8 9.347 1.280 0.647 1.00 0.00 H new ATOM 0 HA VAL A 8 8.812 -1.106 -0.773 1.00 0.00 H new ATOM 0 HB VAL A 8 9.568 1.672 -1.640 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.460 1.150 -3.837 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.889 0.130 -3.549 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.257 -0.536 -3.307 1.00 0.00 H new ATOM 0 HG21 VAL A 8 7.056 1.866 -2.097 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.853 0.207 -1.485 1.00 0.00 H new ATOM 0 HG23 VAL A 8 7.386 1.502 -0.386 1.00 0.00 H new ATOM 129 N SER A 9 11.940 -0.119 -0.817 1.00 0.00 N ATOM 130 CA SER A 9 13.313 -0.579 -1.065 1.00 0.00 C ATOM 131 C SER A 9 13.672 -1.821 -0.236 1.00 0.00 C ATOM 132 O SER A 9 14.283 -2.752 -0.755 1.00 0.00 O ATOM 133 CB SER A 9 14.330 0.532 -0.766 1.00 0.00 C ATOM 134 OG SER A 9 14.048 1.702 -1.508 1.00 0.00 O ATOM 0 H SER A 9 11.894 0.733 -0.258 1.00 0.00 H new ATOM 0 HA SER A 9 13.358 -0.845 -2.121 1.00 0.00 H new ATOM 0 HB2 SER A 9 14.317 0.763 0.299 1.00 0.00 H new ATOM 0 HB3 SER A 9 15.334 0.182 -1.004 1.00 0.00 H new ATOM 0 HG SER A 9 13.276 2.161 -1.115 1.00 0.00 H new ATOM 140 N HIS A 10 13.334 -1.828 1.061 1.00 0.00 N ATOM 141 CA HIS A 10 13.697 -2.876 2.020 1.00 0.00 C ATOM 142 C HIS A 10 12.841 -4.143 1.886 1.00 0.00 C ATOM 143 O HIS A 10 13.353 -5.239 2.096 1.00 0.00 O ATOM 144 CB HIS A 10 13.608 -2.314 3.448 1.00 0.00 C ATOM 145 CG HIS A 10 14.483 -1.107 3.705 1.00 0.00 C ATOM 146 ND1 HIS A 10 15.693 -0.822 3.108 1.00 0.00 N ATOM 147 CD2 HIS A 10 14.186 -0.070 4.547 1.00 0.00 C ATOM 148 CE1 HIS A 10 16.105 0.369 3.577 1.00 0.00 C ATOM 149 NE2 HIS A 10 15.220 0.865 4.456 1.00 0.00 N ATOM 0 H HIS A 10 12.783 -1.080 1.483 1.00 0.00 H new ATOM 0 HA HIS A 10 14.720 -3.178 1.798 1.00 0.00 H new ATOM 0 HB2 HIS A 10 12.572 -2.046 3.655 1.00 0.00 H new ATOM 0 HB3 HIS A 10 13.881 -3.101 4.152 1.00 0.00 H new ATOM 0 HD2 HIS A 10 13.308 0.011 5.171 1.00 0.00 H new ATOM 0 HE1 HIS A 10 17.022 0.859 3.286 1.00 0.00 H new ATOM 0 HE2 HIS A 10 15.289 1.750 4.958 1.00 0.00 H new ATOM 157 N ILE A 11 11.557 -4.006 1.532 1.00 0.00 N ATOM 158 CA ILE A 11 10.669 -5.105 1.149 1.00 0.00 C ATOM 159 C ILE A 11 10.764 -5.222 -0.381 1.00 0.00 C ATOM 160 O ILE A 11 10.183 -4.384 -1.071 1.00 0.00 O ATOM 161 CB ILE A 11 9.208 -4.850 1.603 1.00 0.00 C ATOM 162 CG1 ILE A 11 9.108 -4.624 3.131 1.00 0.00 C ATOM 163 CG2 ILE A 11 8.328 -6.043 1.180 1.00 0.00 C ATOM 164 CD1 ILE A 11 7.753 -4.060 3.578 1.00 0.00 C ATOM 0 H ILE A 11 11.095 -3.097 1.504 1.00 0.00 H new ATOM 0 HA ILE A 11 10.971 -6.032 1.636 1.00 0.00 H new ATOM 0 HB ILE A 11 8.855 -3.939 1.120 1.00 0.00 H new ATOM 0 HG12 ILE A 11 9.286 -5.570 3.643 1.00 0.00 H new ATOM 0 HG13 ILE A 11 9.898 -3.940 3.442 1.00 0.00 H new ATOM 0 HG21 ILE A 11 7.300 -5.868 1.497 1.00 0.00 H new ATOM 0 HG22 ILE A 11 8.359 -6.152 0.096 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.701 -6.954 1.647 1.00 0.00 H new ATOM 0 HD11 ILE A 11 7.753 -3.927 4.660 1.00 0.00 H new ATOM 0 HD12 ILE A 11 7.582 -3.099 3.094 1.00 0.00 H new ATOM 0 HD13 ILE A 11 6.960 -4.754 3.298 1.00 0.00 H new ATOM 176 N PRO A 12 11.498 -6.201 -0.945 1.00 0.00 N ATOM 177 CA PRO A 12 11.629 -6.337 -2.394 1.00 0.00 C ATOM 178 C PRO A 12 10.314 -6.806 -3.030 1.00 0.00 C ATOM 179 O PRO A 12 9.427 -7.318 -2.348 1.00 0.00 O ATOM 180 CB PRO A 12 12.749 -7.366 -2.587 1.00 0.00 C ATOM 181 CG PRO A 12 12.595 -8.270 -1.364 1.00 0.00 C ATOM 182 CD PRO A 12 12.200 -7.282 -0.267 1.00 0.00 C ATOM 0 HA PRO A 12 11.861 -5.388 -2.878 1.00 0.00 H new ATOM 0 HB2 PRO A 12 12.632 -7.921 -3.518 1.00 0.00 H new ATOM 0 HB3 PRO A 12 13.731 -6.894 -2.619 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.831 -9.032 -1.517 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.522 -8.791 -1.126 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.561 -7.758 0.477 1.00 0.00 H new ATOM 0 HD3 PRO A 12 13.079 -6.909 0.259 1.00 0.00 H new ATOM 190 N ALA A 13 10.223 -6.724 -4.363 1.00 0.00 N ATOM 191 CA ALA A 13 9.062 -7.193 -5.124 1.00 0.00 C ATOM 192 C ALA A 13 8.733 -8.683 -4.895 1.00 0.00 C ATOM 193 O ALA A 13 7.585 -9.093 -5.059 1.00 0.00 O ATOM 194 CB ALA A 13 9.303 -6.899 -6.608 1.00 0.00 C ATOM 0 H ALA A 13 10.959 -6.327 -4.947 1.00 0.00 H new ATOM 0 HA ALA A 13 8.185 -6.653 -4.766 1.00 0.00 H new ATOM 0 HB1 ALA A 13 8.448 -7.242 -7.190 1.00 0.00 H new ATOM 0 HB2 ALA A 13 9.432 -5.826 -6.750 1.00 0.00 H new ATOM 0 HB3 ALA A 13 10.201 -7.420 -6.941 1.00 0.00 H new ATOM 200 N VAL A 14 9.706 -9.484 -4.437 1.00 0.00 N ATOM 201 CA VAL A 14 9.547 -10.870 -3.964 1.00 0.00 C ATOM 202 C VAL A 14 8.871 -10.909 -2.572 1.00 0.00 C ATOM 203 O VAL A 14 9.320 -11.592 -1.656 1.00 0.00 O ATOM 204 CB VAL A 14 10.902 -11.628 -3.991 1.00 0.00 C ATOM 205 CG1 VAL A 14 10.684 -13.151 -3.986 1.00 0.00 C ATOM 206 CG2 VAL A 14 11.740 -11.315 -5.244 1.00 0.00 C ATOM 0 H VAL A 14 10.674 -9.168 -4.383 1.00 0.00 H new ATOM 0 HA VAL A 14 8.881 -11.393 -4.650 1.00 0.00 H new ATOM 0 HB VAL A 14 11.431 -11.292 -3.099 1.00 0.00 H new ATOM 0 HG11 VAL A 14 11.649 -13.657 -4.005 1.00 0.00 H new ATOM 0 HG12 VAL A 14 10.142 -13.438 -3.085 1.00 0.00 H new ATOM 0 HG13 VAL A 14 10.106 -13.439 -4.864 1.00 0.00 H new ATOM 0 HG21 VAL A 14 12.675 -11.874 -5.205 1.00 0.00 H new ATOM 0 HG22 VAL A 14 11.182 -11.602 -6.136 1.00 0.00 H new ATOM 0 HG23 VAL A 14 11.957 -10.247 -5.279 1.00 0.00 H new ATOM 216 N HIS A 15 7.773 -10.162 -2.411 1.00 0.00 N ATOM 217 CA HIS A 15 6.947 -10.118 -1.203 1.00 0.00 C ATOM 218 C HIS A 15 5.786 -11.143 -1.084 1.00 0.00 C ATOM 219 O HIS A 15 5.238 -11.196 0.024 1.00 0.00 O ATOM 220 CB HIS A 15 6.423 -8.685 -1.010 1.00 0.00 C ATOM 221 CG HIS A 15 5.188 -8.348 -1.807 1.00 0.00 C ATOM 222 ND1 HIS A 15 3.896 -8.400 -1.334 1.00 0.00 N ATOM 223 CD2 HIS A 15 5.147 -7.849 -3.081 1.00 0.00 C ATOM 224 CE1 HIS A 15 3.094 -7.936 -2.307 1.00 0.00 C ATOM 225 NE2 HIS A 15 3.807 -7.595 -3.390 1.00 0.00 N ATOM 0 H HIS A 15 7.424 -9.549 -3.148 1.00 0.00 H new ATOM 0 HA HIS A 15 7.620 -10.428 -0.403 1.00 0.00 H new ATOM 0 HB2 HIS A 15 6.208 -8.532 0.048 1.00 0.00 H new ATOM 0 HB3 HIS A 15 7.214 -7.985 -1.280 1.00 0.00 H new ATOM 0 HD1 HIS A 15 3.602 -8.730 -0.415 1.00 0.00 H new ATOM 0 HD2 HIS A 15 5.995 -7.682 -3.729 1.00 0.00 H new ATOM 0 HE1 HIS A 15 2.020 -7.849 -2.227 1.00 0.00 H new ATOM 233 N PRO A 16 5.369 -11.937 -2.110 1.00 0.00 N ATOM 234 CA PRO A 16 4.291 -12.931 -2.005 1.00 0.00 C ATOM 235 C PRO A 16 4.301 -13.773 -0.722 1.00 0.00 C ATOM 236 O PRO A 16 5.223 -14.545 -0.467 1.00 0.00 O ATOM 237 CB PRO A 16 4.378 -13.790 -3.267 1.00 0.00 C ATOM 238 CG PRO A 16 4.814 -12.762 -4.301 1.00 0.00 C ATOM 239 CD PRO A 16 5.794 -11.900 -3.509 1.00 0.00 C ATOM 0 HA PRO A 16 3.336 -12.410 -1.932 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.100 -14.600 -3.163 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.421 -14.246 -3.520 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.289 -13.229 -5.164 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.972 -12.180 -4.676 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.811 -12.279 -3.612 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.796 -10.876 -3.884 1.00 0.00 H new ATOM 247 N GLY A 17 3.261 -13.576 0.091 1.00 0.00 N ATOM 248 CA GLY A 17 3.112 -14.078 1.460 1.00 0.00 C ATOM 249 C GLY A 17 3.093 -12.954 2.507 1.00 0.00 C ATOM 250 O GLY A 17 2.744 -13.193 3.658 1.00 0.00 O ATOM 0 H GLY A 17 2.452 -13.030 -0.205 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.188 -14.652 1.533 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.931 -14.762 1.683 1.00 0.00 H new ATOM 254 N SER A 18 3.438 -11.724 2.103 1.00 0.00 N ATOM 255 CA SER A 18 3.528 -10.521 2.937 1.00 0.00 C ATOM 256 C SER A 18 2.987 -9.270 2.221 1.00 0.00 C ATOM 257 O SER A 18 2.663 -9.313 1.026 1.00 0.00 O ATOM 258 CB SER A 18 4.993 -10.329 3.350 1.00 0.00 C ATOM 259 OG SER A 18 5.798 -9.978 2.242 1.00 0.00 O ATOM 0 H SER A 18 3.675 -11.533 1.130 1.00 0.00 H new ATOM 0 HA SER A 18 2.902 -10.657 3.819 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.059 -9.552 4.111 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.370 -11.248 3.799 1.00 0.00 H new ATOM 0 HG SER A 18 5.383 -10.308 1.418 1.00 0.00 H new ATOM 265 N PHE A 19 2.866 -8.156 2.952 1.00 0.00 N ATOM 266 CA PHE A 19 2.524 -6.836 2.414 1.00 0.00 C ATOM 267 C PHE A 19 3.760 -6.138 1.824 1.00 0.00 C ATOM 268 O PHE A 19 4.876 -6.337 2.302 1.00 0.00 O ATOM 269 CB PHE A 19 1.930 -5.981 3.550 1.00 0.00 C ATOM 270 CG PHE A 19 1.699 -4.519 3.195 1.00 0.00 C ATOM 271 CD1 PHE A 19 0.672 -4.161 2.304 1.00 0.00 C ATOM 272 CD2 PHE A 19 2.541 -3.516 3.717 1.00 0.00 C ATOM 273 CE1 PHE A 19 0.486 -2.819 1.929 1.00 0.00 C ATOM 274 CE2 PHE A 19 2.347 -2.170 3.356 1.00 0.00 C ATOM 275 CZ PHE A 19 1.319 -1.820 2.461 1.00 0.00 C ATOM 0 H PHE A 19 3.007 -8.149 3.962 1.00 0.00 H new ATOM 0 HA PHE A 19 1.797 -6.957 1.611 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.981 -6.420 3.858 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.598 -6.030 4.410 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.020 -4.924 1.904 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.338 -3.782 4.396 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.296 -2.556 1.233 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.988 -1.404 3.767 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.171 -0.787 2.184 1.00 0.00 H new ATOM 285 N ARG A 20 3.541 -5.259 0.837 1.00 0.00 N ATOM 286 CA ARG A 20 4.535 -4.333 0.290 1.00 0.00 C ATOM 287 C ARG A 20 3.841 -3.000 -0.033 1.00 0.00 C ATOM 288 O ARG A 20 2.808 -3.031 -0.704 1.00 0.00 O ATOM 289 CB ARG A 20 5.185 -4.956 -0.953 1.00 0.00 C ATOM 290 CG ARG A 20 6.334 -4.096 -1.490 1.00 0.00 C ATOM 291 CD ARG A 20 7.015 -4.764 -2.686 1.00 0.00 C ATOM 292 NE ARG A 20 8.264 -4.065 -3.015 1.00 0.00 N ATOM 293 CZ ARG A 20 8.654 -3.554 -4.172 1.00 0.00 C ATOM 294 NH1 ARG A 20 7.923 -3.657 -5.257 1.00 0.00 N ATOM 295 NH2 ARG A 20 9.798 -2.917 -4.238 1.00 0.00 N ATOM 0 H ARG A 20 2.632 -5.172 0.382 1.00 0.00 H new ATOM 0 HA ARG A 20 5.327 -4.141 1.014 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.560 -5.950 -0.707 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.432 -5.083 -1.731 1.00 0.00 H new ATOM 0 HG2 ARG A 20 5.953 -3.118 -1.785 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.065 -3.927 -0.700 1.00 0.00 H new ATOM 0 HD2 ARG A 20 7.224 -5.809 -2.457 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.346 -4.754 -3.547 1.00 0.00 H new ATOM 0 HE ARG A 20 8.923 -3.958 -2.244 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.026 -4.142 -5.224 1.00 0.00 H new ATOM 0 HH12 ARG A 20 8.252 -3.252 -6.134 1.00 0.00 H new ATOM 0 HH21 ARG A 20 10.376 -2.820 -3.404 1.00 0.00 H new ATOM 0 HH22 ARG A 20 10.110 -2.519 -5.124 1.00 0.00 H new ATOM 309 N PRO A 21 4.343 -1.847 0.450 1.00 0.00 N ATOM 310 CA PRO A 21 3.746 -0.549 0.148 1.00 0.00 C ATOM 311 C PRO A 21 4.007 -0.075 -1.294 1.00 0.00 C ATOM 312 O PRO A 21 4.714 -0.720 -2.066 1.00 0.00 O ATOM 313 CB PRO A 21 4.305 0.410 1.207 1.00 0.00 C ATOM 314 CG PRO A 21 5.629 -0.217 1.637 1.00 0.00 C ATOM 315 CD PRO A 21 5.447 -1.713 1.390 1.00 0.00 C ATOM 0 HA PRO A 21 2.658 -0.600 0.193 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.454 1.409 0.797 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.622 0.510 2.050 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.462 0.181 1.058 1.00 0.00 H new ATOM 0 HG3 PRO A 21 5.842 -0.012 2.686 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.358 -2.152 0.983 1.00 0.00 H new ATOM 0 HD3 PRO A 21 5.229 -2.236 2.321 1.00 0.00 H new ATOM 323 N LYS A 22 3.418 1.075 -1.649 1.00 0.00 N ATOM 324 CA LYS A 22 3.580 1.800 -2.921 1.00 0.00 C ATOM 325 C LYS A 22 3.639 3.312 -2.660 1.00 0.00 C ATOM 326 O LYS A 22 2.978 3.787 -1.735 1.00 0.00 O ATOM 327 CB LYS A 22 2.410 1.493 -3.880 1.00 0.00 C ATOM 328 CG LYS A 22 2.161 0.011 -4.211 1.00 0.00 C ATOM 329 CD LYS A 22 1.124 -0.658 -3.289 1.00 0.00 C ATOM 330 CE LYS A 22 0.856 -2.104 -3.715 1.00 0.00 C ATOM 331 NZ LYS A 22 2.026 -2.969 -3.479 1.00 0.00 N ATOM 0 H LYS A 22 2.776 1.555 -1.018 1.00 0.00 H new ATOM 0 HA LYS A 22 4.510 1.471 -3.383 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.498 1.903 -3.447 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.587 2.026 -4.814 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.823 -0.071 -5.244 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.103 -0.532 -4.140 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.483 -0.640 -2.260 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.193 -0.091 -3.312 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.001 -2.493 -3.164 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.593 -2.129 -4.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.789 -3.950 -3.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.822 -2.643 -4.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.293 -2.926 -2.475 1.00 0.00 H new ATOM 345 N CYS A 23 4.347 4.087 -3.493 1.00 0.00 N ATOM 346 CA CYS A 23 4.562 5.528 -3.284 1.00 0.00 C ATOM 347 C CYS A 23 4.301 6.361 -4.541 1.00 0.00 C ATOM 348 O CYS A 23 4.341 5.860 -5.663 1.00 0.00 O ATOM 349 CB CYS A 23 6.002 5.790 -2.793 1.00 0.00 C ATOM 350 SG CYS A 23 6.732 4.584 -1.652 1.00 0.00 S ATOM 0 H CYS A 23 4.791 3.729 -4.339 1.00 0.00 H new ATOM 0 HA CYS A 23 3.840 5.838 -2.528 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.648 5.859 -3.668 1.00 0.00 H new ATOM 0 HB3 CYS A 23 6.019 6.766 -2.307 1.00 0.00 H new ATOM 355 N ASP A 24 4.028 7.650 -4.329 1.00 0.00 N ATOM 356 CA ASP A 24 3.613 8.611 -5.342 1.00 0.00 C ATOM 357 C ASP A 24 4.754 9.511 -5.863 1.00 0.00 C ATOM 358 O ASP A 24 5.892 9.450 -5.401 1.00 0.00 O ATOM 359 CB ASP A 24 2.403 9.404 -4.803 1.00 0.00 C ATOM 360 CG ASP A 24 2.676 10.232 -3.546 1.00 0.00 C ATOM 361 OD1 ASP A 24 3.783 10.808 -3.443 1.00 0.00 O ATOM 362 OD2 ASP A 24 1.757 10.286 -2.701 1.00 0.00 O ATOM 0 H ASP A 24 4.095 8.068 -3.401 1.00 0.00 H new ATOM 0 HA ASP A 24 3.310 8.061 -6.233 1.00 0.00 H new ATOM 0 HB2 ASP A 24 2.047 10.071 -5.588 1.00 0.00 H new ATOM 0 HB3 ASP A 24 1.596 8.704 -4.589 1.00 0.00 H new ATOM 367 N GLU A 25 4.427 10.406 -6.807 1.00 0.00 N ATOM 368 CA GLU A 25 5.320 11.397 -7.436 1.00 0.00 C ATOM 369 C GLU A 25 5.918 12.438 -6.470 1.00 0.00 C ATOM 370 O GLU A 25 6.683 13.309 -6.878 1.00 0.00 O ATOM 371 CB GLU A 25 4.587 12.090 -8.606 1.00 0.00 C ATOM 372 CG GLU A 25 3.542 13.156 -8.213 1.00 0.00 C ATOM 373 CD GLU A 25 2.487 12.631 -7.239 1.00 0.00 C ATOM 374 OE1 GLU A 25 1.815 11.644 -7.611 1.00 0.00 O ATOM 375 OE2 GLU A 25 2.432 13.151 -6.103 1.00 0.00 O ATOM 0 H GLU A 25 3.477 10.463 -7.175 1.00 0.00 H new ATOM 0 HA GLU A 25 6.179 10.836 -7.803 1.00 0.00 H new ATOM 0 HB2 GLU A 25 5.332 12.560 -9.248 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.090 11.324 -9.202 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.052 14.007 -7.763 1.00 0.00 H new ATOM 0 HG3 GLU A 25 3.047 13.521 -9.113 1.00 0.00 H new ATOM 382 N ASN A 26 5.552 12.382 -5.189 1.00 0.00 N ATOM 383 CA ASN A 26 6.094 13.190 -4.094 1.00 0.00 C ATOM 384 C ASN A 26 6.668 12.295 -2.971 1.00 0.00 C ATOM 385 O ASN A 26 6.813 12.741 -1.832 1.00 0.00 O ATOM 386 CB ASN A 26 5.003 14.173 -3.615 1.00 0.00 C ATOM 387 CG ASN A 26 4.733 15.370 -4.527 1.00 0.00 C ATOM 388 OD1 ASN A 26 3.986 16.264 -4.169 1.00 0.00 O ATOM 389 ND2 ASN A 26 5.324 15.473 -5.703 1.00 0.00 N ATOM 0 H ASN A 26 4.830 11.737 -4.869 1.00 0.00 H new ATOM 0 HA ASN A 26 6.940 13.783 -4.441 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.072 13.619 -3.490 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.286 14.547 -2.631 1.00 0.00 H new ATOM 0 HD21 ASN A 26 5.151 16.288 -6.291 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.953 14.737 -6.024 1.00 0.00 H new ATOM 396 N GLY A 27 6.971 11.021 -3.268 1.00 0.00 N ATOM 397 CA GLY A 27 7.617 10.074 -2.354 1.00 0.00 C ATOM 398 C GLY A 27 6.774 9.685 -1.135 1.00 0.00 C ATOM 399 O GLY A 27 7.265 8.986 -0.248 1.00 0.00 O ATOM 0 H GLY A 27 6.766 10.612 -4.180 1.00 0.00 H new ATOM 0 HA2 GLY A 27 7.869 9.170 -2.908 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.555 10.507 -2.007 1.00 0.00 H new ATOM 403 N ASN A 28 5.523 10.137 -1.069 1.00 0.00 N ATOM 404 CA ASN A 28 4.571 9.812 -0.018 1.00 0.00 C ATOM 405 C ASN A 28 3.871 8.497 -0.385 1.00 0.00 C ATOM 406 O ASN A 28 3.938 8.062 -1.539 1.00 0.00 O ATOM 407 CB ASN A 28 3.597 10.994 0.124 1.00 0.00 C ATOM 408 CG ASN A 28 4.166 12.140 0.950 1.00 0.00 C ATOM 409 OD1 ASN A 28 3.683 12.438 2.030 1.00 0.00 O ATOM 410 ND2 ASN A 28 5.196 12.827 0.494 1.00 0.00 N ATOM 0 H ASN A 28 5.134 10.763 -1.774 1.00 0.00 H new ATOM 0 HA ASN A 28 5.054 9.662 0.947 1.00 0.00 H new ATOM 0 HB2 ASN A 28 3.336 11.363 -0.868 1.00 0.00 H new ATOM 0 HB3 ASN A 28 2.674 10.643 0.587 1.00 0.00 H new ATOM 0 HD21 ASN A 28 5.579 13.597 1.043 1.00 0.00 H new ATOM 0 HD22 ASN A 28 5.609 12.588 -0.407 1.00 0.00 H new ATOM 417 N TYR A 29 3.200 7.857 0.578 1.00 0.00 N ATOM 418 CA TYR A 29 2.467 6.619 0.313 1.00 0.00 C ATOM 419 C TYR A 29 1.358 6.893 -0.702 1.00 0.00 C ATOM 420 O TYR A 29 0.561 7.811 -0.511 1.00 0.00 O ATOM 421 CB TYR A 29 1.898 6.025 1.605 1.00 0.00 C ATOM 422 CG TYR A 29 2.942 5.469 2.555 1.00 0.00 C ATOM 423 CD1 TYR A 29 3.599 6.327 3.458 1.00 0.00 C ATOM 424 CD2 TYR A 29 3.243 4.091 2.554 1.00 0.00 C ATOM 425 CE1 TYR A 29 4.535 5.815 4.372 1.00 0.00 C ATOM 426 CE2 TYR A 29 4.191 3.574 3.459 1.00 0.00 C ATOM 427 CZ TYR A 29 4.832 4.439 4.374 1.00 0.00 C ATOM 428 OH TYR A 29 5.753 3.967 5.252 1.00 0.00 O ATOM 0 H TYR A 29 3.150 8.176 1.545 1.00 0.00 H new ATOM 0 HA TYR A 29 3.155 5.883 -0.103 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.327 6.795 2.123 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.199 5.229 1.347 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.382 7.385 3.448 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.746 3.431 1.858 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.026 6.476 5.072 1.00 0.00 H new ATOM 0 HE2 TYR A 29 4.427 2.520 3.453 1.00 0.00 H new ATOM 0 HH TYR A 29 6.077 3.094 4.948 1.00 0.00 H new ATOM 438 N LEU A 30 1.317 6.098 -1.781 1.00 0.00 N ATOM 439 CA LEU A 30 0.257 6.192 -2.779 1.00 0.00 C ATOM 440 C LEU A 30 -1.105 6.067 -2.072 1.00 0.00 C ATOM 441 O LEU A 30 -1.284 5.073 -1.369 1.00 0.00 O ATOM 442 CB LEU A 30 0.395 5.114 -3.877 1.00 0.00 C ATOM 443 CG LEU A 30 0.867 5.666 -5.232 1.00 0.00 C ATOM 444 CD1 LEU A 30 1.240 4.520 -6.172 1.00 0.00 C ATOM 445 CD2 LEU A 30 -0.207 6.522 -5.912 1.00 0.00 C ATOM 0 H LEU A 30 2.014 5.380 -1.980 1.00 0.00 H new ATOM 0 HA LEU A 30 0.336 7.159 -3.275 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.099 4.353 -3.540 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.567 4.620 -4.012 1.00 0.00 H new ATOM 0 HG LEU A 30 1.736 6.292 -5.030 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.572 4.926 -7.127 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.044 3.932 -5.728 1.00 0.00 H new ATOM 0 HD13 LEU A 30 0.370 3.883 -6.332 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.171 6.890 -6.866 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.098 5.919 -6.084 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.459 7.367 -5.271 1.00 0.00 H new ATOM 457 N PRO A 31 -2.060 7.006 -2.227 1.00 0.00 N ATOM 458 CA PRO A 31 -3.352 6.986 -1.531 1.00 0.00 C ATOM 459 C PRO A 31 -4.189 5.695 -1.593 1.00 0.00 C ATOM 460 O PRO A 31 -5.167 5.612 -0.860 1.00 0.00 O ATOM 461 CB PRO A 31 -4.118 8.205 -2.046 1.00 0.00 C ATOM 462 CG PRO A 31 -2.983 9.197 -2.292 1.00 0.00 C ATOM 463 CD PRO A 31 -1.871 8.310 -2.847 1.00 0.00 C ATOM 0 HA PRO A 31 -3.146 7.021 -0.461 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -4.675 7.985 -2.957 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -4.836 8.577 -1.315 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -3.272 9.974 -3.000 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -2.679 9.699 -1.374 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -1.932 8.240 -3.933 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -0.889 8.718 -2.608 1.00 0.00 H new ATOM 471 N LEU A 32 -3.815 4.698 -2.405 1.00 0.00 N ATOM 472 CA LEU A 32 -4.320 3.322 -2.421 1.00 0.00 C ATOM 473 C LEU A 32 -3.121 2.398 -2.135 1.00 0.00 C ATOM 474 O LEU A 32 -2.105 2.486 -2.825 1.00 0.00 O ATOM 475 CB LEU A 32 -4.950 3.000 -3.791 1.00 0.00 C ATOM 476 CG LEU A 32 -5.532 1.572 -3.908 1.00 0.00 C ATOM 477 CD1 LEU A 32 -6.871 1.408 -3.198 1.00 0.00 C ATOM 478 CD2 LEU A 32 -5.750 1.215 -5.382 1.00 0.00 C ATOM 0 H LEU A 32 -3.101 4.844 -3.118 1.00 0.00 H new ATOM 0 HA LEU A 32 -5.096 3.181 -1.669 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.744 3.720 -3.990 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.195 3.136 -4.565 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.804 0.914 -3.433 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -7.224 0.384 -3.319 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.750 1.627 -2.137 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -7.598 2.096 -3.630 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.160 0.208 -5.456 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -6.447 1.924 -5.829 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.798 1.259 -5.912 1.00 0.00 H new ATOM 490 N GLN A 33 -3.240 1.506 -1.147 1.00 0.00 N ATOM 491 CA GLN A 33 -2.254 0.460 -0.853 1.00 0.00 C ATOM 492 C GLN A 33 -2.922 -0.913 -0.961 1.00 0.00 C ATOM 493 O GLN A 33 -4.096 -1.058 -0.618 1.00 0.00 O ATOM 494 CB GLN A 33 -1.676 0.638 0.561 1.00 0.00 C ATOM 495 CG GLN A 33 -0.942 1.962 0.805 1.00 0.00 C ATOM 496 CD GLN A 33 0.371 2.111 0.047 1.00 0.00 C ATOM 497 OE1 GLN A 33 1.351 1.429 0.304 1.00 0.00 O ATOM 498 NE2 GLN A 33 0.470 3.049 -0.866 1.00 0.00 N ATOM 0 H GLN A 33 -4.041 1.490 -0.516 1.00 0.00 H new ATOM 0 HA GLN A 33 -1.440 0.536 -1.574 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -2.489 0.554 1.282 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -0.987 -0.183 0.760 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.602 2.784 0.527 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -0.743 2.060 1.872 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -0.339 3.627 -1.093 1.00 0.00 H new ATOM 0 HE22 GLN A 33 1.356 3.199 -1.349 1.00 0.00 H new ATOM 507 N CYS A 34 -2.168 -1.923 -1.409 1.00 0.00 N ATOM 508 CA CYS A 34 -2.682 -3.267 -1.665 1.00 0.00 C ATOM 509 C CYS A 34 -1.759 -4.360 -1.119 1.00 0.00 C ATOM 510 O CYS A 34 -0.590 -4.464 -1.491 1.00 0.00 O ATOM 511 CB CYS A 34 -2.929 -3.453 -3.163 1.00 0.00 C ATOM 512 SG CYS A 34 -4.220 -2.398 -3.872 1.00 0.00 S ATOM 0 H CYS A 34 -1.172 -1.826 -1.605 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.627 -3.367 -1.131 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.996 -3.264 -3.694 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.194 -4.495 -3.344 1.00 0.00 H new ATOM 517 N TYR A 35 -2.316 -5.226 -0.273 1.00 0.00 N ATOM 518 CA TYR A 35 -1.685 -6.434 0.246 1.00 0.00 C ATOM 519 C TYR A 35 -1.884 -7.554 -0.784 1.00 0.00 C ATOM 520 O TYR A 35 -2.651 -8.496 -0.585 1.00 0.00 O ATOM 521 CB TYR A 35 -2.262 -6.696 1.650 1.00 0.00 C ATOM 522 CG TYR A 35 -1.558 -7.664 2.592 1.00 0.00 C ATOM 523 CD1 TYR A 35 -0.748 -8.723 2.133 1.00 0.00 C ATOM 524 CD2 TYR A 35 -1.744 -7.487 3.979 1.00 0.00 C ATOM 525 CE1 TYR A 35 -0.138 -9.595 3.056 1.00 0.00 C ATOM 526 CE2 TYR A 35 -1.116 -8.340 4.906 1.00 0.00 C ATOM 527 CZ TYR A 35 -0.304 -9.397 4.441 1.00 0.00 C ATOM 528 OH TYR A 35 0.332 -10.222 5.315 1.00 0.00 O ATOM 0 H TYR A 35 -3.263 -5.096 0.084 1.00 0.00 H new ATOM 0 HA TYR A 35 -0.606 -6.352 0.379 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -2.325 -5.735 2.160 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -3.283 -7.055 1.520 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.595 -8.866 1.073 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -2.376 -6.687 4.334 1.00 0.00 H new ATOM 0 HE1 TYR A 35 0.461 -10.420 2.700 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -1.254 -8.187 5.966 1.00 0.00 H new ATOM 0 HH TYR A 35 0.117 -9.954 6.233 1.00 0.00 H new ATOM 538 N GLY A 36 -1.165 -7.419 -1.909 1.00 0.00 N ATOM 539 CA GLY A 36 -1.270 -8.267 -3.102 1.00 0.00 C ATOM 540 C GLY A 36 -1.266 -9.772 -2.817 1.00 0.00 C ATOM 541 O GLY A 36 -2.025 -10.503 -3.444 1.00 0.00 O ATOM 0 H GLY A 36 -0.466 -6.684 -2.015 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.188 -8.013 -3.632 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -0.441 -8.035 -3.771 1.00 0.00 H new ATOM 545 N SER A 37 -0.496 -10.215 -1.816 1.00 0.00 N ATOM 546 CA SER A 37 -0.429 -11.600 -1.328 1.00 0.00 C ATOM 547 C SER A 37 -1.778 -12.215 -0.924 1.00 0.00 C ATOM 548 O SER A 37 -1.900 -13.437 -0.932 1.00 0.00 O ATOM 549 CB SER A 37 0.508 -11.659 -0.122 1.00 0.00 C ATOM 550 OG SER A 37 1.788 -11.169 -0.478 1.00 0.00 O ATOM 0 H SER A 37 0.125 -9.591 -1.301 1.00 0.00 H new ATOM 0 HA SER A 37 -0.066 -12.189 -2.170 1.00 0.00 H new ATOM 0 HB2 SER A 37 0.098 -11.067 0.697 1.00 0.00 H new ATOM 0 HB3 SER A 37 0.589 -12.685 0.236 1.00 0.00 H new ATOM 0 HG SER A 37 1.894 -10.255 -0.140 1.00 0.00 H new ATOM 556 N ILE A 38 -2.786 -11.395 -0.595 1.00 0.00 N ATOM 557 CA ILE A 38 -4.176 -11.795 -0.356 1.00 0.00 C ATOM 558 C ILE A 38 -5.165 -11.059 -1.281 1.00 0.00 C ATOM 559 O ILE A 38 -6.370 -11.297 -1.211 1.00 0.00 O ATOM 560 CB ILE A 38 -4.529 -11.600 1.134 1.00 0.00 C ATOM 561 CG1 ILE A 38 -4.255 -10.166 1.636 1.00 0.00 C ATOM 562 CG2 ILE A 38 -3.804 -12.647 1.997 1.00 0.00 C ATOM 563 CD1 ILE A 38 -4.888 -9.849 2.997 1.00 0.00 C ATOM 0 H ILE A 38 -2.646 -10.391 -0.484 1.00 0.00 H new ATOM 0 HA ILE A 38 -4.270 -12.853 -0.600 1.00 0.00 H new ATOM 0 HB ILE A 38 -5.604 -11.749 1.231 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -3.178 -10.016 1.704 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -4.630 -9.456 0.899 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -4.063 -12.497 3.045 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -4.108 -13.647 1.688 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -2.727 -12.540 1.870 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -4.649 -8.824 3.279 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -5.970 -9.965 2.931 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -4.495 -10.533 3.749 1.00 0.00 H new ATOM 575 N GLY A 39 -4.676 -10.162 -2.148 1.00 0.00 N ATOM 576 CA GLY A 39 -5.457 -9.361 -3.094 1.00 0.00 C ATOM 577 C GLY A 39 -6.321 -8.261 -2.461 1.00 0.00 C ATOM 578 O GLY A 39 -7.200 -7.734 -3.137 1.00 0.00 O ATOM 0 H GLY A 39 -3.677 -9.968 -2.210 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.773 -8.899 -3.806 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -6.105 -10.028 -3.662 1.00 0.00 H new ATOM 582 N TYR A 40 -6.125 -7.948 -1.175 1.00 0.00 N ATOM 583 CA TYR A 40 -6.867 -6.886 -0.482 1.00 0.00 C ATOM 584 C TYR A 40 -6.222 -5.518 -0.729 1.00 0.00 C ATOM 585 O TYR A 40 -5.006 -5.426 -0.901 1.00 0.00 O ATOM 586 CB TYR A 40 -6.901 -7.149 1.035 1.00 0.00 C ATOM 587 CG TYR A 40 -8.116 -7.914 1.528 1.00 0.00 C ATOM 588 CD1 TYR A 40 -8.367 -9.226 1.083 1.00 0.00 C ATOM 589 CD2 TYR A 40 -9.001 -7.302 2.439 1.00 0.00 C ATOM 590 CE1 TYR A 40 -9.499 -9.921 1.548 1.00 0.00 C ATOM 591 CE2 TYR A 40 -10.135 -7.991 2.902 1.00 0.00 C ATOM 592 CZ TYR A 40 -10.385 -9.307 2.458 1.00 0.00 C ATOM 593 OH TYR A 40 -11.480 -9.981 2.899 1.00 0.00 O ATOM 0 H TYR A 40 -5.445 -8.425 -0.583 1.00 0.00 H new ATOM 0 HA TYR A 40 -7.883 -6.885 -0.878 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -6.005 -7.704 1.312 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -6.858 -6.192 1.555 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -7.691 -9.699 0.385 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -8.806 -6.297 2.783 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -9.690 -10.928 1.207 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -10.813 -7.515 3.595 1.00 0.00 H new ATOM 0 HH TYR A 40 -11.984 -9.415 3.521 1.00 0.00 H new ATOM 603 N CYS A 41 -7.020 -4.450 -0.639 1.00 0.00 N ATOM 604 CA CYS A 41 -6.534 -3.070 -0.647 1.00 0.00 C ATOM 605 C CYS A 41 -7.255 -2.202 0.388 1.00 0.00 C ATOM 606 O CYS A 41 -8.306 -2.571 0.911 1.00 0.00 O ATOM 607 CB CYS A 41 -6.696 -2.448 -2.043 1.00 0.00 C ATOM 608 SG CYS A 41 -5.985 -3.342 -3.453 1.00 0.00 S ATOM 0 H CYS A 41 -8.034 -4.522 -0.558 1.00 0.00 H new ATOM 0 HA CYS A 41 -5.477 -3.103 -0.383 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.762 -2.319 -2.231 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.253 -1.452 -2.020 1.00 0.00 H new ATOM 613 N TRP A 42 -6.678 -1.032 0.661 1.00 0.00 N ATOM 614 CA TRP A 42 -7.268 0.060 1.436 1.00 0.00 C ATOM 615 C TRP A 42 -6.763 1.400 0.892 1.00 0.00 C ATOM 616 O TRP A 42 -5.732 1.457 0.215 1.00 0.00 O ATOM 617 CB TRP A 42 -6.929 -0.082 2.920 1.00 0.00 C ATOM 618 CG TRP A 42 -5.486 -0.223 3.251 1.00 0.00 C ATOM 619 CD1 TRP A 42 -4.637 0.786 3.542 1.00 0.00 C ATOM 620 CD2 TRP A 42 -4.710 -1.452 3.314 1.00 0.00 C ATOM 621 NE1 TRP A 42 -3.383 0.259 3.799 1.00 0.00 N ATOM 622 CE2 TRP A 42 -3.368 -1.112 3.644 1.00 0.00 C ATOM 623 CE3 TRP A 42 -5.010 -2.817 3.119 1.00 0.00 C ATOM 624 CZ2 TRP A 42 -2.360 -2.080 3.756 1.00 0.00 C ATOM 625 CZ3 TRP A 42 -4.011 -3.798 3.236 1.00 0.00 C ATOM 626 CH2 TRP A 42 -2.689 -3.433 3.549 1.00 0.00 C ATOM 0 H TRP A 42 -5.739 -0.809 0.331 1.00 0.00 H new ATOM 0 HA TRP A 42 -8.353 0.020 1.338 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -7.318 0.790 3.446 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -7.457 -0.952 3.311 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -4.895 1.834 3.570 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.571 0.815 4.069 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -6.020 -3.111 2.877 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -1.347 -1.792 3.997 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -4.259 -4.838 3.085 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -1.925 -4.192 3.631 1.00 0.00 H new ATOM 637 N CYS A 43 -7.453 2.492 1.227 1.00 0.00 N ATOM 638 CA CYS A 43 -6.926 3.827 0.966 1.00 0.00 C ATOM 639 C CYS A 43 -6.032 4.230 2.143 1.00 0.00 C ATOM 640 O CYS A 43 -6.262 3.801 3.276 1.00 0.00 O ATOM 641 CB CYS A 43 -8.038 4.872 0.786 1.00 0.00 C ATOM 642 SG CYS A 43 -9.162 4.696 -0.623 1.00 0.00 S ATOM 0 H CYS A 43 -8.369 2.476 1.675 1.00 0.00 H new ATOM 0 HA CYS A 43 -6.363 3.796 0.033 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -8.641 4.875 1.694 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.565 5.851 0.714 1.00 0.00 H new ATOM 647 N VAL A 44 -5.059 5.110 1.904 1.00 0.00 N ATOM 648 CA VAL A 44 -4.212 5.693 2.951 1.00 0.00 C ATOM 649 C VAL A 44 -4.100 7.206 2.806 1.00 0.00 C ATOM 650 O VAL A 44 -4.262 7.761 1.718 1.00 0.00 O ATOM 651 CB VAL A 44 -2.784 5.105 2.971 1.00 0.00 C ATOM 652 CG1 VAL A 44 -2.775 3.614 3.304 1.00 0.00 C ATOM 653 CG2 VAL A 44 -2.017 5.333 1.665 1.00 0.00 C ATOM 0 H VAL A 44 -4.832 5.444 0.967 1.00 0.00 H new ATOM 0 HA VAL A 44 -4.708 5.440 3.888 1.00 0.00 H new ATOM 0 HB VAL A 44 -2.273 5.651 3.764 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.748 3.248 3.306 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -3.217 3.458 4.288 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -3.353 3.071 2.556 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -1.022 4.895 1.746 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.554 4.863 0.841 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -1.929 6.403 1.477 1.00 0.00 H new ATOM 663 N PHE A 45 -3.785 7.869 3.916 1.00 0.00 N ATOM 664 CA PHE A 45 -3.347 9.260 3.899 1.00 0.00 C ATOM 665 C PHE A 45 -1.877 9.270 3.409 1.00 0.00 C ATOM 666 O PHE A 45 -1.209 8.237 3.503 1.00 0.00 O ATOM 667 CB PHE A 45 -3.503 9.839 5.313 1.00 0.00 C ATOM 668 CG PHE A 45 -4.945 9.875 5.796 1.00 0.00 C ATOM 669 CD1 PHE A 45 -5.821 10.877 5.332 1.00 0.00 C ATOM 670 CD2 PHE A 45 -5.428 8.896 6.687 1.00 0.00 C ATOM 671 CE1 PHE A 45 -7.163 10.897 5.758 1.00 0.00 C ATOM 672 CE2 PHE A 45 -6.768 8.913 7.112 1.00 0.00 C ATOM 673 CZ PHE A 45 -7.636 9.916 6.647 1.00 0.00 C ATOM 0 H PHE A 45 -3.826 7.458 4.849 1.00 0.00 H new ATOM 0 HA PHE A 45 -3.942 9.880 3.229 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.910 9.245 6.008 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -3.097 10.850 5.330 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -5.462 11.632 4.648 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -4.762 8.125 7.047 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -7.830 11.668 5.401 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -7.129 8.157 7.794 1.00 0.00 H new ATOM 0 HZ PHE A 45 -8.666 9.933 6.972 1.00 0.00 H new ATOM 683 N PRO A 46 -1.316 10.396 2.920 1.00 0.00 N ATOM 684 CA PRO A 46 0.052 10.449 2.373 1.00 0.00 C ATOM 685 C PRO A 46 1.158 9.880 3.287 1.00 0.00 C ATOM 686 O PRO A 46 2.175 9.386 2.802 1.00 0.00 O ATOM 687 CB PRO A 46 0.294 11.930 2.060 1.00 0.00 C ATOM 688 CG PRO A 46 -1.106 12.457 1.755 1.00 0.00 C ATOM 689 CD PRO A 46 -1.990 11.671 2.720 1.00 0.00 C ATOM 0 HA PRO A 46 0.114 9.802 1.498 1.00 0.00 H new ATOM 0 HB2 PRO A 46 0.745 12.451 2.904 1.00 0.00 H new ATOM 0 HB3 PRO A 46 0.966 12.057 1.211 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -1.178 13.531 1.926 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -1.386 12.280 0.717 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -2.110 12.203 3.664 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -2.988 11.526 2.307 1.00 0.00 H new ATOM 697 N ASN A 47 0.935 9.903 4.608 1.00 0.00 N ATOM 698 CA ASN A 47 1.781 9.323 5.647 1.00 0.00 C ATOM 699 C ASN A 47 1.707 7.782 5.781 1.00 0.00 C ATOM 700 O ASN A 47 2.503 7.215 6.525 1.00 0.00 O ATOM 701 CB ASN A 47 1.441 10.011 6.983 1.00 0.00 C ATOM 702 CG ASN A 47 -0.010 9.811 7.402 1.00 0.00 C ATOM 703 OD1 ASN A 47 -0.495 8.699 7.549 1.00 0.00 O ATOM 704 ND2 ASN A 47 -0.760 10.879 7.583 1.00 0.00 N ATOM 0 H ASN A 47 0.108 10.355 4.998 1.00 0.00 H new ATOM 0 HA ASN A 47 2.814 9.507 5.352 1.00 0.00 H new ATOM 0 HB2 ASN A 47 2.096 9.622 7.763 1.00 0.00 H new ATOM 0 HB3 ASN A 47 1.645 11.078 6.898 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -1.740 10.775 7.845 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -0.360 11.809 7.462 1.00 0.00 H new ATOM 711 N GLY A 48 0.780 7.108 5.083 1.00 0.00 N ATOM 712 CA GLY A 48 0.617 5.650 5.074 1.00 0.00 C ATOM 713 C GLY A 48 -0.479 5.106 6.000 1.00 0.00 C ATOM 714 O GLY A 48 -0.724 3.901 5.996 1.00 0.00 O ATOM 0 H GLY A 48 0.100 7.582 4.489 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.399 5.332 4.055 1.00 0.00 H new ATOM 0 HA3 GLY A 48 1.566 5.193 5.354 1.00 0.00 H new ATOM 718 N THR A 49 -1.153 5.960 6.781 1.00 0.00 N ATOM 719 CA THR A 49 -2.229 5.557 7.702 1.00 0.00 C ATOM 720 C THR A 49 -3.487 5.216 6.907 1.00 0.00 C ATOM 721 O THR A 49 -3.898 6.009 6.063 1.00 0.00 O ATOM 722 CB THR A 49 -2.556 6.676 8.707 1.00 0.00 C ATOM 723 OG1 THR A 49 -1.385 7.120 9.344 1.00 0.00 O ATOM 724 CG2 THR A 49 -3.525 6.224 9.801 1.00 0.00 C ATOM 0 H THR A 49 -0.966 6.963 6.793 1.00 0.00 H new ATOM 0 HA THR A 49 -1.885 4.684 8.256 1.00 0.00 H new ATOM 0 HB THR A 49 -3.021 7.472 8.126 1.00 0.00 H new ATOM 0 HG1 THR A 49 -0.800 7.554 8.688 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.719 7.054 10.481 1.00 0.00 H new ATOM 0 HG22 THR A 49 -4.461 5.900 9.347 1.00 0.00 H new ATOM 0 HG23 THR A 49 -3.086 5.395 10.356 1.00 0.00 H new ATOM 732 N GLU A 50 -4.107 4.062 7.176 1.00 0.00 N ATOM 733 CA GLU A 50 -5.341 3.623 6.514 1.00 0.00 C ATOM 734 C GLU A 50 -6.506 4.607 6.726 1.00 0.00 C ATOM 735 O GLU A 50 -6.718 5.110 7.829 1.00 0.00 O ATOM 736 CB GLU A 50 -5.692 2.195 6.982 1.00 0.00 C ATOM 737 CG GLU A 50 -6.818 1.511 6.171 1.00 0.00 C ATOM 738 CD GLU A 50 -8.210 1.437 6.820 1.00 0.00 C ATOM 739 OE1 GLU A 50 -8.386 1.993 7.925 1.00 0.00 O ATOM 740 OE2 GLU A 50 -9.095 0.802 6.197 1.00 0.00 O ATOM 0 H GLU A 50 -3.762 3.398 7.869 1.00 0.00 H new ATOM 0 HA GLU A 50 -5.168 3.607 5.438 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.795 1.578 6.926 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -5.988 2.233 8.030 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -6.916 2.036 5.221 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -6.498 0.494 5.941 1.00 0.00 H new ATOM 747 N VAL A 51 -7.293 4.832 5.669 1.00 0.00 N ATOM 748 CA VAL A 51 -8.553 5.580 5.721 1.00 0.00 C ATOM 749 C VAL A 51 -9.637 4.598 6.196 1.00 0.00 C ATOM 750 O VAL A 51 -9.880 3.609 5.488 1.00 0.00 O ATOM 751 CB VAL A 51 -8.924 6.165 4.347 1.00 0.00 C ATOM 752 CG1 VAL A 51 -10.241 6.951 4.413 1.00 0.00 C ATOM 753 CG2 VAL A 51 -7.837 7.109 3.814 1.00 0.00 C ATOM 0 H VAL A 51 -7.067 4.492 4.734 1.00 0.00 H new ATOM 0 HA VAL A 51 -8.458 6.425 6.402 1.00 0.00 H new ATOM 0 HB VAL A 51 -9.028 5.313 3.675 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -10.475 7.352 3.427 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -11.044 6.289 4.736 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -10.140 7.772 5.123 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -8.139 7.500 2.842 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -7.700 7.936 4.511 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -6.900 6.563 3.710 1.00 0.00 H new ATOM 763 N PRO A 52 -10.246 4.819 7.383 1.00 0.00 N ATOM 764 CA PRO A 52 -11.126 3.866 8.057 1.00 0.00 C ATOM 765 C PRO A 52 -12.142 3.150 7.172 1.00 0.00 C ATOM 766 O PRO A 52 -12.842 3.766 6.369 1.00 0.00 O ATOM 767 CB PRO A 52 -11.807 4.652 9.178 1.00 0.00 C ATOM 768 CG PRO A 52 -10.725 5.647 9.579 1.00 0.00 C ATOM 769 CD PRO A 52 -10.055 5.980 8.247 1.00 0.00 C ATOM 0 HA PRO A 52 -10.520 3.037 8.423 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -12.712 5.152 8.833 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -12.096 4.008 10.009 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -11.147 6.534 10.051 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -10.020 5.213 10.288 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -10.498 6.871 7.802 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -8.994 6.188 8.388 1.00 0.00 H new ATOM 777 N ASN A 53 -12.240 1.833 7.384 1.00 0.00 N ATOM 778 CA ASN A 53 -13.163 0.907 6.729 1.00 0.00 C ATOM 779 C ASN A 53 -12.971 0.774 5.206 1.00 0.00 C ATOM 780 O ASN A 53 -13.809 0.149 4.556 1.00 0.00 O ATOM 781 CB ASN A 53 -14.610 1.257 7.123 1.00 0.00 C ATOM 782 CG ASN A 53 -14.797 1.371 8.626 1.00 0.00 C ATOM 783 OD1 ASN A 53 -14.638 0.415 9.367 1.00 0.00 O ATOM 784 ND2 ASN A 53 -15.122 2.547 9.125 1.00 0.00 N ATOM 0 H ASN A 53 -11.640 1.359 8.059 1.00 0.00 H new ATOM 0 HA ASN A 53 -12.926 -0.092 7.096 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -14.892 2.199 6.653 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -15.283 0.493 6.734 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -15.241 2.659 10.132 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -15.255 3.345 8.504 1.00 0.00 H new ATOM 791 N THR A 54 -11.882 1.300 4.620 1.00 0.00 N ATOM 792 CA THR A 54 -11.603 1.062 3.192 1.00 0.00 C ATOM 793 C THR A 54 -11.024 -0.324 2.955 1.00 0.00 C ATOM 794 O THR A 54 -11.168 -0.828 1.847 1.00 0.00 O ATOM 795 CB THR A 54 -10.684 2.105 2.539 1.00 0.00 C ATOM 796 OG1 THR A 54 -9.493 2.299 3.275 1.00 0.00 O ATOM 797 CG2 THR A 54 -11.398 3.453 2.423 1.00 0.00 C ATOM 0 H THR A 54 -11.194 1.880 5.099 1.00 0.00 H new ATOM 0 HA THR A 54 -12.578 1.150 2.713 1.00 0.00 H new ATOM 0 HB THR A 54 -10.431 1.720 1.551 1.00 0.00 H new ATOM 0 HG1 THR A 54 -9.634 2.998 3.947 1.00 0.00 H new ATOM 0 HG21 THR A 54 -10.731 4.179 1.958 1.00 0.00 H new ATOM 0 HG22 THR A 54 -12.293 3.339 1.812 1.00 0.00 H new ATOM 0 HG23 THR A 54 -11.679 3.803 3.416 1.00 0.00 H new ATOM 805 N ARG A 55 -10.421 -0.958 3.974 1.00 0.00 N ATOM 806 CA ARG A 55 -9.834 -2.296 3.886 1.00 0.00 C ATOM 807 C ARG A 55 -10.824 -3.317 3.301 1.00 0.00 C ATOM 808 O ARG A 55 -11.748 -3.763 3.986 1.00 0.00 O ATOM 809 CB ARG A 55 -9.219 -2.698 5.241 1.00 0.00 C ATOM 810 CG ARG A 55 -8.405 -4.010 5.167 1.00 0.00 C ATOM 811 CD ARG A 55 -8.970 -5.145 6.037 1.00 0.00 C ATOM 812 NE ARG A 55 -10.372 -5.424 5.708 1.00 0.00 N ATOM 813 CZ ARG A 55 -11.131 -6.433 6.093 1.00 0.00 C ATOM 814 NH1 ARG A 55 -10.666 -7.414 6.827 1.00 0.00 N ATOM 815 NH2 ARG A 55 -12.389 -6.438 5.721 1.00 0.00 N ATOM 0 H ARG A 55 -10.328 -0.541 4.900 1.00 0.00 H new ATOM 0 HA ARG A 55 -9.010 -2.282 3.173 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -8.572 -1.895 5.593 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -10.016 -2.812 5.976 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -8.368 -4.345 4.130 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -7.379 -3.807 5.474 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -8.375 -6.047 5.893 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -8.889 -4.874 7.090 1.00 0.00 H new ATOM 0 HE ARG A 55 -10.823 -4.744 5.097 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -9.689 -7.414 7.119 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -11.281 -8.178 7.106 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -12.755 -5.676 5.150 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -13.001 -7.204 6.003 1.00 0.00 H new ATOM 829 N SER A 56 -10.623 -3.676 2.031 1.00 0.00 N ATOM 830 CA SER A 56 -11.562 -4.449 1.221 1.00 0.00 C ATOM 831 C SER A 56 -10.865 -5.407 0.244 1.00 0.00 C ATOM 832 O SER A 56 -9.653 -5.352 0.038 1.00 0.00 O ATOM 833 CB SER A 56 -12.473 -3.464 0.470 1.00 0.00 C ATOM 834 OG SER A 56 -13.553 -4.157 -0.125 1.00 0.00 O ATOM 0 H SER A 56 -9.774 -3.428 1.523 1.00 0.00 H new ATOM 0 HA SER A 56 -12.149 -5.084 1.885 1.00 0.00 H new ATOM 0 HB2 SER A 56 -12.851 -2.709 1.159 1.00 0.00 H new ATOM 0 HB3 SER A 56 -11.901 -2.940 -0.296 1.00 0.00 H new ATOM 0 HG SER A 56 -14.128 -3.521 -0.599 1.00 0.00 H new ATOM 840 N ARG A 57 -11.677 -6.264 -0.385 1.00 0.00 N ATOM 841 CA ARG A 57 -11.361 -7.392 -1.278 1.00 0.00 C ATOM 842 C ARG A 57 -10.661 -7.015 -2.597 1.00 0.00 C ATOM 843 O ARG A 57 -10.301 -7.901 -3.370 1.00 0.00 O ATOM 844 CB ARG A 57 -12.680 -8.160 -1.539 1.00 0.00 C ATOM 845 CG ARG A 57 -12.734 -9.539 -0.852 1.00 0.00 C ATOM 846 CD ARG A 57 -12.202 -10.672 -1.741 1.00 0.00 C ATOM 847 NE ARG A 57 -10.873 -10.363 -2.273 1.00 0.00 N ATOM 848 CZ ARG A 57 -9.703 -10.889 -1.971 1.00 0.00 C ATOM 849 NH1 ARG A 57 -9.555 -11.979 -1.260 1.00 0.00 N ATOM 850 NH2 ARG A 57 -8.624 -10.284 -2.388 1.00 0.00 N ATOM 0 H ARG A 57 -12.687 -6.176 -0.269 1.00 0.00 H new ATOM 0 HA ARG A 57 -10.622 -8.014 -0.772 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -13.518 -7.556 -1.191 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -12.808 -8.293 -2.613 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -12.152 -9.503 0.069 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -13.764 -9.759 -0.570 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -12.158 -11.596 -1.165 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -12.894 -10.843 -2.566 1.00 0.00 H new ATOM 0 HE ARG A 57 -10.849 -9.631 -2.983 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -10.375 -12.472 -0.905 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -8.620 -12.335 -1.061 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -8.699 -9.425 -2.934 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -7.706 -10.670 -2.168 1.00 0.00 H new ATOM 864 N GLY A 58 -10.475 -5.724 -2.856 1.00 0.00 N ATOM 865 CA GLY A 58 -9.838 -5.184 -4.055 1.00 0.00 C ATOM 866 C GLY A 58 -9.726 -3.658 -4.025 1.00 0.00 C ATOM 867 O GLY A 58 -10.006 -3.030 -3.002 1.00 0.00 O ATOM 0 H GLY A 58 -10.776 -4.994 -2.210 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -8.843 -5.616 -4.159 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -10.409 -5.486 -4.933 1.00 0.00 H new ATOM 871 N HIS A 59 -9.289 -3.084 -5.152 1.00 0.00 N ATOM 872 CA HIS A 59 -9.027 -1.653 -5.350 1.00 0.00 C ATOM 873 C HIS A 59 -10.241 -0.743 -5.079 1.00 0.00 C ATOM 874 O HIS A 59 -11.392 -1.182 -5.087 1.00 0.00 O ATOM 875 CB HIS A 59 -8.561 -1.426 -6.801 1.00 0.00 C ATOM 876 CG HIS A 59 -7.461 -2.339 -7.283 1.00 0.00 C ATOM 877 ND1 HIS A 59 -7.565 -3.253 -8.308 1.00 0.00 N ATOM 878 CD2 HIS A 59 -6.169 -2.371 -6.832 1.00 0.00 C ATOM 879 CE1 HIS A 59 -6.356 -3.819 -8.463 1.00 0.00 C ATOM 880 NE2 HIS A 59 -5.478 -3.321 -7.583 1.00 0.00 N ATOM 0 H HIS A 59 -9.099 -3.631 -5.992 1.00 0.00 H new ATOM 0 HA HIS A 59 -8.262 -1.380 -4.623 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -9.420 -1.542 -7.462 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -8.221 -0.395 -6.897 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -5.758 -1.768 -6.036 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -6.124 -4.575 -9.199 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -4.498 -3.584 -7.482 1.00 0.00 H new ATOM 888 N HIS A 60 -9.975 0.560 -4.925 1.00 0.00 N ATOM 889 CA HIS A 60 -10.982 1.623 -4.850 1.00 0.00 C ATOM 890 C HIS A 60 -10.383 2.969 -5.303 1.00 0.00 C ATOM 891 O HIS A 60 -9.168 3.113 -5.447 1.00 0.00 O ATOM 892 CB HIS A 60 -11.635 1.684 -3.450 1.00 0.00 C ATOM 893 CG HIS A 60 -10.909 0.943 -2.353 1.00 0.00 C ATOM 894 ND1 HIS A 60 -11.222 -0.304 -1.863 1.00 0.00 N ATOM 895 CD2 HIS A 60 -9.778 1.354 -1.715 1.00 0.00 C ATOM 896 CE1 HIS A 60 -10.307 -0.603 -0.923 1.00 0.00 C ATOM 897 NE2 HIS A 60 -9.402 0.373 -0.815 1.00 0.00 N ATOM 0 H HIS A 60 -9.022 0.914 -4.847 1.00 0.00 H new ATOM 0 HA HIS A 60 -11.790 1.391 -5.544 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -11.726 2.730 -3.157 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -12.647 1.285 -3.524 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -12.002 -0.892 -2.157 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -9.262 2.288 -1.883 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -10.305 -1.509 -0.336 1.00 0.00 H new ATOM 905 N ASN A 61 -11.241 3.965 -5.540 1.00 0.00 N ATOM 906 CA ASN A 61 -10.937 5.233 -6.190 1.00 0.00 C ATOM 907 C ASN A 61 -10.388 6.264 -5.195 1.00 0.00 C ATOM 908 O ASN A 61 -10.994 7.311 -4.971 1.00 0.00 O ATOM 909 CB ASN A 61 -12.204 5.725 -6.918 1.00 0.00 C ATOM 910 CG ASN A 61 -12.736 4.711 -7.918 1.00 0.00 C ATOM 911 OD1 ASN A 61 -13.445 3.782 -7.564 1.00 0.00 O ATOM 912 ND2 ASN A 61 -12.405 4.844 -9.187 1.00 0.00 N ATOM 0 H ASN A 61 -12.221 3.900 -5.266 1.00 0.00 H new ATOM 0 HA ASN A 61 -10.144 5.091 -6.924 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -12.978 5.945 -6.183 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -11.982 6.658 -7.436 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -12.741 4.170 -9.875 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -11.813 5.621 -9.481 1.00 0.00 H new ATOM 919 N CYS A 62 -9.253 5.946 -4.568 1.00 0.00 N ATOM 920 CA CYS A 62 -8.650 6.835 -3.579 1.00 0.00 C ATOM 921 C CYS A 62 -8.090 8.127 -4.212 1.00 0.00 C ATOM 922 O CYS A 62 -7.941 8.229 -5.430 1.00 0.00 O ATOM 923 CB CYS A 62 -7.530 6.105 -2.830 1.00 0.00 C ATOM 924 SG CYS A 62 -7.931 4.458 -2.223 1.00 0.00 S ATOM 0 H CYS A 62 -8.736 5.081 -4.729 1.00 0.00 H new ATOM 0 HA CYS A 62 -9.439 7.123 -2.885 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.668 6.027 -3.492 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.226 6.719 -1.982 1.00 0.00 H new ATOM 929 N SER A 63 -7.689 9.089 -3.371 1.00 0.00 N ATOM 930 CA SER A 63 -7.172 10.431 -3.698 1.00 0.00 C ATOM 931 C SER A 63 -5.816 10.482 -4.436 1.00 0.00 C ATOM 932 O SER A 63 -5.039 11.419 -4.250 1.00 0.00 O ATOM 933 CB SER A 63 -7.079 11.242 -2.394 1.00 0.00 C ATOM 934 OG SER A 63 -8.260 11.099 -1.626 1.00 0.00 O ATOM 0 H SER A 63 -7.719 8.940 -2.362 1.00 0.00 H new ATOM 0 HA SER A 63 -7.880 10.853 -4.411 1.00 0.00 H new ATOM 0 HB2 SER A 63 -6.220 10.907 -1.813 1.00 0.00 H new ATOM 0 HB3 SER A 63 -6.916 12.294 -2.626 1.00 0.00 H new ATOM 0 HG SER A 63 -8.179 11.621 -0.801 1.00 0.00 H new ATOM 940 N GLU A 64 -5.519 9.500 -5.296 1.00 0.00 N ATOM 941 CA GLU A 64 -4.227 9.207 -5.953 1.00 0.00 C ATOM 942 C GLU A 64 -3.649 10.288 -6.882 1.00 0.00 C ATOM 943 O GLU A 64 -2.591 10.109 -7.477 1.00 0.00 O ATOM 944 CB GLU A 64 -4.292 7.834 -6.649 1.00 0.00 C ATOM 945 CG GLU A 64 -4.498 6.686 -5.651 1.00 0.00 C ATOM 946 CD GLU A 64 -4.598 5.340 -6.366 1.00 0.00 C ATOM 947 OE1 GLU A 64 -3.523 4.771 -6.658 1.00 0.00 O ATOM 948 OE2 GLU A 64 -5.745 4.900 -6.595 1.00 0.00 O ATOM 0 H GLU A 64 -6.234 8.829 -5.578 1.00 0.00 H new ATOM 0 HA GLU A 64 -3.505 9.194 -5.136 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -5.107 7.834 -7.373 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -3.370 7.667 -7.206 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -3.669 6.664 -4.943 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -5.406 6.862 -5.074 1.00 0.00 H new ATOM 955 N SER A 65 -4.334 11.423 -6.937 1.00 0.00 N ATOM 956 CA SER A 65 -3.971 12.721 -7.509 1.00 0.00 C ATOM 957 C SER A 65 -2.966 12.636 -8.659 1.00 0.00 C ATOM 958 O SER A 65 -2.798 13.602 -9.401 1.00 0.00 O ATOM 959 CB SER A 65 -3.419 13.604 -6.382 1.00 0.00 C ATOM 960 OG SER A 65 -4.360 13.728 -5.325 1.00 0.00 O ATOM 0 H SER A 65 -5.270 11.464 -6.534 1.00 0.00 H new ATOM 0 HA SER A 65 -4.872 13.151 -7.947 1.00 0.00 H new ATOM 0 HB2 SER A 65 -2.492 13.176 -6.000 1.00 0.00 H new ATOM 0 HB3 SER A 65 -3.176 14.591 -6.775 1.00 0.00 H new ATOM 0 HG SER A 65 -4.302 12.943 -4.742 1.00 0.00 H new TER 966 SER A 65