USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 443 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 56 SER OG : rot 80:sc= 1.28 USER MOD Set 1.2: A 60 HIS : no HE2:sc= -2.33 K(o=-1,f=-3.5!) USER MOD Set 2.1: A 47 ASN : amide:sc= 1.32 K(o=2.5,f=-8.6!) USER MOD Set 2.2: A 49 THR OG1 : rot 87:sc= 1.16 USER MOD Set 3.1: A 2 THR OG1 : rot 153:sc= 2.2 USER MOD Set 3.2: A 5 GLN : amide:sc= 1.12 K(o=3.3,f=1.2) USER MOD Single : A 1 LEU N :NH3+ 138:sc= -0.24 (180deg=-1.77!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot -26:sc= 1.11 USER MOD Single : A 10 HIS : no HE2:sc= 0.0964 K(o=0.096,f=-2.7!) USER MOD Single : A 15 HIS : no HE2:sc= 0.83 K(o=0.83,f=-3.9!) USER MOD Single : A 18 SER OG : rot -11:sc= 1.16 USER MOD Single : A 22 LYS NZ :NH3+ 166:sc= 0.939 (180deg=0.816) USER MOD Single : A 26 ASN : amide:sc= 1.14 K(o=1.1,f=0) USER MOD Single : A 28 ASN : amide:sc= 0.931 K(o=0.93,f=-0.32) USER MOD Single : A 29 TYR OH : rot -175:sc= 1.27 USER MOD Single : A 33 GLN : amide:sc= 2.88 K(o=2.9,f=-7.2!) USER MOD Single : A 35 TYR OH : rot 36:sc= 1.23 USER MOD Single : A 37 SER OG : rot 72:sc= 1.25 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 -82:sc= 1.83 USER MOD Single : A 59 HIS : no HD1:sc= -0.198 X(o=-0.2,f=-0.2) USER MOD Single : A 61 ASN : amide:sc= 0 X(o=0,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 14.831 10.612 -1.221 1.00 0.00 N ATOM 2 CA LEU A 1 13.828 9.575 -1.013 1.00 0.00 C ATOM 3 C LEU A 1 13.093 9.756 0.331 1.00 0.00 C ATOM 4 O LEU A 1 13.355 10.708 1.065 1.00 0.00 O ATOM 5 CB LEU A 1 14.447 8.176 -1.224 1.00 0.00 C ATOM 6 CG LEU A 1 15.326 7.605 -0.090 1.00 0.00 C ATOM 7 CD1 LEU A 1 15.698 6.160 -0.437 1.00 0.00 C ATOM 8 CD2 LEU A 1 16.623 8.381 0.149 1.00 0.00 C ATOM 0 H1 LEU A 1 15.694 10.186 -1.616 1.00 0.00 H new ATOM 0 H2 LEU A 1 14.462 11.324 -1.883 1.00 0.00 H new ATOM 0 H3 LEU A 1 15.054 11.067 -0.313 1.00 0.00 H new ATOM 0 HA LEU A 1 13.047 9.673 -1.767 1.00 0.00 H new ATOM 0 HB2 LEU A 1 13.634 7.473 -1.406 1.00 0.00 H new ATOM 0 HB3 LEU A 1 15.049 8.208 -2.132 1.00 0.00 H new ATOM 0 HG LEU A 1 14.735 7.680 0.823 1.00 0.00 H new ATOM 0 HD11 LEU A 1 16.319 5.744 0.356 1.00 0.00 H new ATOM 0 HD12 LEU A 1 14.790 5.565 -0.537 1.00 0.00 H new ATOM 0 HD13 LEU A 1 16.249 6.142 -1.377 1.00 0.00 H new ATOM 0 HD21 LEU A 1 17.181 7.915 0.961 1.00 0.00 H new ATOM 0 HD22 LEU A 1 17.226 8.370 -0.759 1.00 0.00 H new ATOM 0 HD23 LEU A 1 16.387 9.411 0.416 1.00 0.00 H new ATOM 20 N THR A 2 12.138 8.869 0.629 1.00 0.00 N ATOM 21 CA THR A 2 11.240 8.910 1.787 1.00 0.00 C ATOM 22 C THR A 2 10.938 7.499 2.296 1.00 0.00 C ATOM 23 O THR A 2 11.191 6.527 1.585 1.00 0.00 O ATOM 24 CB THR A 2 9.905 9.585 1.426 1.00 0.00 C ATOM 25 OG1 THR A 2 9.290 8.862 0.378 1.00 0.00 O ATOM 26 CG2 THR A 2 10.044 11.047 1.002 1.00 0.00 C ATOM 0 H THR A 2 11.961 8.058 0.036 1.00 0.00 H new ATOM 0 HA THR A 2 11.747 9.484 2.563 1.00 0.00 H new ATOM 0 HB THR A 2 9.300 9.578 2.332 1.00 0.00 H new ATOM 0 HG1 THR A 2 8.318 8.981 0.425 1.00 0.00 H new ATOM 0 HG21 THR A 2 9.060 11.452 0.764 1.00 0.00 H new ATOM 0 HG22 THR A 2 10.485 11.622 1.816 1.00 0.00 H new ATOM 0 HG23 THR A 2 10.685 11.112 0.123 1.00 0.00 H new ATOM 34 N LYS A 3 10.341 7.367 3.492 1.00 0.00 N ATOM 35 CA LYS A 3 10.004 6.080 4.126 1.00 0.00 C ATOM 36 C LYS A 3 9.240 5.125 3.199 1.00 0.00 C ATOM 37 O LYS A 3 9.573 3.944 3.128 1.00 0.00 O ATOM 38 CB LYS A 3 9.224 6.342 5.426 1.00 0.00 C ATOM 39 CG LYS A 3 9.073 5.069 6.276 1.00 0.00 C ATOM 40 CD LYS A 3 8.143 5.314 7.468 1.00 0.00 C ATOM 41 CE LYS A 3 7.934 4.009 8.238 1.00 0.00 C ATOM 42 NZ LYS A 3 7.000 4.199 9.362 1.00 0.00 N ATOM 0 H LYS A 3 10.073 8.171 4.059 1.00 0.00 H new ATOM 0 HA LYS A 3 10.941 5.572 4.354 1.00 0.00 H new ATOM 0 HB2 LYS A 3 9.737 7.107 6.008 1.00 0.00 H new ATOM 0 HB3 LYS A 3 8.237 6.735 5.183 1.00 0.00 H new ATOM 0 HG2 LYS A 3 8.677 4.261 5.661 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.051 4.747 6.633 1.00 0.00 H new ATOM 0 HD2 LYS A 3 8.571 6.071 8.126 1.00 0.00 H new ATOM 0 HD3 LYS A 3 7.185 5.699 7.120 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.547 3.244 7.565 1.00 0.00 H new ATOM 0 HE3 LYS A 3 8.891 3.648 8.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.877 3.298 9.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.383 4.912 10.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.080 4.521 8.999 1.00 0.00 H new ATOM 56 N CYS A 4 8.268 5.645 2.440 1.00 0.00 N ATOM 57 CA CYS A 4 7.564 4.885 1.411 1.00 0.00 C ATOM 58 C CYS A 4 8.547 4.292 0.391 1.00 0.00 C ATOM 59 O CYS A 4 8.663 3.073 0.285 1.00 0.00 O ATOM 60 CB CYS A 4 6.497 5.775 0.757 1.00 0.00 C ATOM 61 SG CYS A 4 5.442 4.887 -0.414 1.00 0.00 S ATOM 0 H CYS A 4 7.949 6.610 2.526 1.00 0.00 H new ATOM 0 HA CYS A 4 7.056 4.036 1.869 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.874 6.214 1.536 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.989 6.599 0.240 1.00 0.00 H new ATOM 66 N GLN A 5 9.284 5.159 -0.316 1.00 0.00 N ATOM 67 CA GLN A 5 10.244 4.808 -1.369 1.00 0.00 C ATOM 68 C GLN A 5 11.356 3.877 -0.857 1.00 0.00 C ATOM 69 O GLN A 5 11.716 2.914 -1.534 1.00 0.00 O ATOM 70 CB GLN A 5 10.841 6.100 -1.949 1.00 0.00 C ATOM 71 CG GLN A 5 9.787 6.971 -2.654 1.00 0.00 C ATOM 72 CD GLN A 5 10.369 8.313 -3.076 1.00 0.00 C ATOM 73 OE1 GLN A 5 10.805 8.507 -4.197 1.00 0.00 O ATOM 74 NE2 GLN A 5 10.399 9.289 -2.188 1.00 0.00 N ATOM 0 H GLN A 5 9.224 6.166 -0.163 1.00 0.00 H new ATOM 0 HA GLN A 5 9.715 4.259 -2.148 1.00 0.00 H new ATOM 0 HB2 GLN A 5 11.305 6.674 -1.147 1.00 0.00 H new ATOM 0 HB3 GLN A 5 11.630 5.846 -2.657 1.00 0.00 H new ATOM 0 HG2 GLN A 5 9.406 6.446 -3.530 1.00 0.00 H new ATOM 0 HG3 GLN A 5 8.941 7.133 -1.986 1.00 0.00 H new ATOM 0 HE21 GLN A 5 10.036 9.134 -1.248 1.00 0.00 H new ATOM 0 HE22 GLN A 5 10.785 10.198 -2.442 1.00 0.00 H new ATOM 83 N GLU A 6 11.851 4.133 0.358 1.00 0.00 N ATOM 84 CA GLU A 6 12.785 3.286 1.096 1.00 0.00 C ATOM 85 C GLU A 6 12.226 1.879 1.235 1.00 0.00 C ATOM 86 O GLU A 6 12.872 0.937 0.798 1.00 0.00 O ATOM 87 CB GLU A 6 13.024 3.875 2.489 1.00 0.00 C ATOM 88 CG GLU A 6 13.914 5.125 2.473 1.00 0.00 C ATOM 89 CD GLU A 6 13.766 5.963 3.744 1.00 0.00 C ATOM 90 OE1 GLU A 6 13.667 5.360 4.835 1.00 0.00 O ATOM 91 OE2 GLU A 6 13.729 7.206 3.606 1.00 0.00 O ATOM 0 H GLU A 6 11.598 4.975 0.875 1.00 0.00 H new ATOM 0 HA GLU A 6 13.726 3.243 0.547 1.00 0.00 H new ATOM 0 HB2 GLU A 6 12.064 4.126 2.940 1.00 0.00 H new ATOM 0 HB3 GLU A 6 13.485 3.117 3.123 1.00 0.00 H new ATOM 0 HG2 GLU A 6 14.956 4.825 2.358 1.00 0.00 H new ATOM 0 HG3 GLU A 6 13.661 5.736 1.607 1.00 0.00 H new ATOM 98 N GLU A 7 11.022 1.722 1.795 1.00 0.00 N ATOM 99 CA GLU A 7 10.413 0.402 1.959 1.00 0.00 C ATOM 100 C GLU A 7 10.296 -0.332 0.617 1.00 0.00 C ATOM 101 O GLU A 7 10.683 -1.501 0.540 1.00 0.00 O ATOM 102 CB GLU A 7 9.038 0.512 2.629 1.00 0.00 C ATOM 103 CG GLU A 7 9.126 0.778 4.136 1.00 0.00 C ATOM 104 CD GLU A 7 7.730 0.909 4.748 1.00 0.00 C ATOM 105 OE1 GLU A 7 6.995 1.837 4.334 1.00 0.00 O ATOM 106 OE2 GLU A 7 7.405 0.074 5.619 1.00 0.00 O ATOM 0 H GLU A 7 10.452 2.493 2.142 1.00 0.00 H new ATOM 0 HA GLU A 7 11.068 -0.181 2.606 1.00 0.00 H new ATOM 0 HB2 GLU A 7 8.473 1.315 2.156 1.00 0.00 H new ATOM 0 HB3 GLU A 7 8.483 -0.411 2.460 1.00 0.00 H new ATOM 0 HG2 GLU A 7 9.666 -0.034 4.622 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.694 1.691 4.316 1.00 0.00 H new ATOM 113 N VAL A 8 9.847 0.348 -0.452 1.00 0.00 N ATOM 114 CA VAL A 8 9.776 -0.292 -1.783 1.00 0.00 C ATOM 115 C VAL A 8 11.164 -0.743 -2.262 1.00 0.00 C ATOM 116 O VAL A 8 11.289 -1.783 -2.904 1.00 0.00 O ATOM 117 CB VAL A 8 9.146 0.570 -2.905 1.00 0.00 C ATOM 118 CG1 VAL A 8 8.465 -0.341 -3.936 1.00 0.00 C ATOM 119 CG2 VAL A 8 8.091 1.581 -2.463 1.00 0.00 C ATOM 0 H VAL A 8 9.534 1.318 -0.427 1.00 0.00 H new ATOM 0 HA VAL A 8 9.112 -1.140 -1.617 1.00 0.00 H new ATOM 0 HB VAL A 8 9.989 1.135 -3.302 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.023 0.268 -4.724 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.204 -1.015 -4.370 1.00 0.00 H new ATOM 0 HG13 VAL A 8 7.685 -0.924 -3.447 1.00 0.00 H new ATOM 0 HG21 VAL A 8 7.722 2.125 -3.332 1.00 0.00 H new ATOM 0 HG22 VAL A 8 7.263 1.057 -1.985 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.533 2.283 -1.756 1.00 0.00 H new ATOM 129 N SER A 9 12.206 0.021 -1.922 1.00 0.00 N ATOM 130 CA SER A 9 13.615 -0.277 -2.187 1.00 0.00 C ATOM 131 C SER A 9 14.305 -1.180 -1.141 1.00 0.00 C ATOM 132 O SER A 9 15.522 -1.372 -1.250 1.00 0.00 O ATOM 133 CB SER A 9 14.376 1.051 -2.312 1.00 0.00 C ATOM 134 OG SER A 9 15.703 0.798 -2.725 1.00 0.00 O ATOM 0 H SER A 9 12.083 0.907 -1.431 1.00 0.00 H new ATOM 0 HA SER A 9 13.639 -0.853 -3.112 1.00 0.00 H new ATOM 0 HB2 SER A 9 13.878 1.701 -3.031 1.00 0.00 H new ATOM 0 HB3 SER A 9 14.375 1.574 -1.356 1.00 0.00 H new ATOM 0 HG SER A 9 15.968 -0.102 -2.442 1.00 0.00 H new ATOM 140 N HIS A 10 13.600 -1.698 -0.125 1.00 0.00 N ATOM 141 CA HIS A 10 14.204 -2.464 0.982 1.00 0.00 C ATOM 142 C HIS A 10 13.476 -3.772 1.314 1.00 0.00 C ATOM 143 O HIS A 10 14.108 -4.684 1.846 1.00 0.00 O ATOM 144 CB HIS A 10 14.288 -1.598 2.252 1.00 0.00 C ATOM 145 CG HIS A 10 15.147 -0.360 2.158 1.00 0.00 C ATOM 146 ND1 HIS A 10 16.089 -0.070 1.196 1.00 0.00 N ATOM 147 CD2 HIS A 10 15.049 0.729 2.979 1.00 0.00 C ATOM 148 CE1 HIS A 10 16.545 1.172 1.435 1.00 0.00 C ATOM 149 NE2 HIS A 10 15.943 1.698 2.514 1.00 0.00 N ATOM 0 H HIS A 10 12.588 -1.598 -0.045 1.00 0.00 H new ATOM 0 HA HIS A 10 15.199 -2.738 0.633 1.00 0.00 H new ATOM 0 HB2 HIS A 10 13.278 -1.294 2.527 1.00 0.00 H new ATOM 0 HB3 HIS A 10 14.667 -2.217 3.065 1.00 0.00 H new ATOM 0 HD1 HIS A 10 16.387 -0.686 0.439 1.00 0.00 H new ATOM 0 HD2 HIS A 10 14.397 0.824 3.835 1.00 0.00 H new ATOM 0 HE1 HIS A 10 17.292 1.677 0.841 1.00 0.00 H new ATOM 157 N ILE A 11 12.178 -3.895 1.010 1.00 0.00 N ATOM 158 CA ILE A 11 11.420 -5.135 1.232 1.00 0.00 C ATOM 159 C ILE A 11 12.019 -6.260 0.356 1.00 0.00 C ATOM 160 O ILE A 11 12.095 -6.100 -0.864 1.00 0.00 O ATOM 161 CB ILE A 11 9.912 -4.890 0.986 1.00 0.00 C ATOM 162 CG1 ILE A 11 9.342 -4.032 2.142 1.00 0.00 C ATOM 163 CG2 ILE A 11 9.123 -6.213 0.920 1.00 0.00 C ATOM 164 CD1 ILE A 11 7.978 -3.413 1.820 1.00 0.00 C ATOM 0 H ILE A 11 11.624 -3.141 0.604 1.00 0.00 H new ATOM 0 HA ILE A 11 11.505 -5.460 2.269 1.00 0.00 H new ATOM 0 HB ILE A 11 9.807 -4.378 0.030 1.00 0.00 H new ATOM 0 HG12 ILE A 11 9.251 -4.651 3.034 1.00 0.00 H new ATOM 0 HG13 ILE A 11 10.048 -3.236 2.377 1.00 0.00 H new ATOM 0 HG21 ILE A 11 8.068 -5.999 0.746 1.00 0.00 H new ATOM 0 HG22 ILE A 11 9.508 -6.826 0.105 1.00 0.00 H new ATOM 0 HG23 ILE A 11 9.234 -6.750 1.862 1.00 0.00 H new ATOM 0 HD11 ILE A 11 7.635 -2.825 2.671 1.00 0.00 H new ATOM 0 HD12 ILE A 11 8.068 -2.768 0.946 1.00 0.00 H new ATOM 0 HD13 ILE A 11 7.259 -4.205 1.613 1.00 0.00 H new ATOM 176 N PRO A 12 12.466 -7.395 0.928 1.00 0.00 N ATOM 177 CA PRO A 12 13.050 -8.486 0.148 1.00 0.00 C ATOM 178 C PRO A 12 11.981 -9.243 -0.658 1.00 0.00 C ATOM 179 O PRO A 12 10.782 -9.055 -0.466 1.00 0.00 O ATOM 180 CB PRO A 12 13.728 -9.384 1.191 1.00 0.00 C ATOM 181 CG PRO A 12 12.844 -9.209 2.423 1.00 0.00 C ATOM 182 CD PRO A 12 12.441 -7.737 2.344 1.00 0.00 C ATOM 0 HA PRO A 12 13.757 -8.126 -0.599 1.00 0.00 H new ATOM 0 HB2 PRO A 12 13.765 -10.424 0.865 1.00 0.00 H new ATOM 0 HB3 PRO A 12 14.755 -9.074 1.384 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.976 -9.868 2.395 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.384 -9.432 3.343 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.449 -7.580 2.767 1.00 0.00 H new ATOM 0 HD3 PRO A 12 13.131 -7.111 2.910 1.00 0.00 H new ATOM 190 N ALA A 13 12.418 -10.163 -1.529 1.00 0.00 N ATOM 191 CA ALA A 13 11.519 -11.110 -2.196 1.00 0.00 C ATOM 192 C ALA A 13 10.823 -12.059 -1.197 1.00 0.00 C ATOM 193 O ALA A 13 9.743 -12.578 -1.475 1.00 0.00 O ATOM 194 CB ALA A 13 12.322 -11.896 -3.238 1.00 0.00 C ATOM 0 H ALA A 13 13.399 -10.270 -1.789 1.00 0.00 H new ATOM 0 HA ALA A 13 10.722 -10.551 -2.686 1.00 0.00 H new ATOM 0 HB1 ALA A 13 11.666 -12.605 -3.743 1.00 0.00 H new ATOM 0 HB2 ALA A 13 12.743 -11.206 -3.970 1.00 0.00 H new ATOM 0 HB3 ALA A 13 13.129 -12.437 -2.743 1.00 0.00 H new ATOM 200 N VAL A 14 11.404 -12.243 -0.003 1.00 0.00 N ATOM 201 CA VAL A 14 10.790 -12.932 1.139 1.00 0.00 C ATOM 202 C VAL A 14 9.772 -11.993 1.808 1.00 0.00 C ATOM 203 O VAL A 14 9.958 -11.538 2.934 1.00 0.00 O ATOM 204 CB VAL A 14 11.862 -13.465 2.122 1.00 0.00 C ATOM 205 CG1 VAL A 14 11.240 -14.409 3.164 1.00 0.00 C ATOM 206 CG2 VAL A 14 12.960 -14.261 1.396 1.00 0.00 C ATOM 0 H VAL A 14 12.345 -11.905 0.200 1.00 0.00 H new ATOM 0 HA VAL A 14 10.253 -13.814 0.789 1.00 0.00 H new ATOM 0 HB VAL A 14 12.290 -12.585 2.601 1.00 0.00 H new ATOM 0 HG11 VAL A 14 12.017 -14.767 3.840 1.00 0.00 H new ATOM 0 HG12 VAL A 14 10.482 -13.872 3.734 1.00 0.00 H new ATOM 0 HG13 VAL A 14 10.780 -15.258 2.658 1.00 0.00 H new ATOM 0 HG21 VAL A 14 13.692 -14.617 2.122 1.00 0.00 H new ATOM 0 HG22 VAL A 14 12.513 -15.113 0.883 1.00 0.00 H new ATOM 0 HG23 VAL A 14 13.454 -13.618 0.668 1.00 0.00 H new ATOM 216 N HIS A 15 8.681 -11.703 1.091 1.00 0.00 N ATOM 217 CA HIS A 15 7.542 -10.917 1.571 1.00 0.00 C ATOM 218 C HIS A 15 6.256 -11.772 1.553 1.00 0.00 C ATOM 219 O HIS A 15 5.614 -11.876 0.509 1.00 0.00 O ATOM 220 CB HIS A 15 7.454 -9.544 0.867 1.00 0.00 C ATOM 221 CG HIS A 15 7.154 -9.447 -0.614 1.00 0.00 C ATOM 222 ND1 HIS A 15 6.721 -8.298 -1.238 1.00 0.00 N ATOM 223 CD2 HIS A 15 7.274 -10.410 -1.583 1.00 0.00 C ATOM 224 CE1 HIS A 15 6.566 -8.569 -2.545 1.00 0.00 C ATOM 225 NE2 HIS A 15 6.886 -9.843 -2.800 1.00 0.00 N ATOM 0 H HIS A 15 8.564 -12.020 0.129 1.00 0.00 H new ATOM 0 HA HIS A 15 7.690 -10.651 2.618 1.00 0.00 H new ATOM 0 HB2 HIS A 15 6.689 -8.967 1.387 1.00 0.00 H new ATOM 0 HB3 HIS A 15 8.404 -9.037 1.035 1.00 0.00 H new ATOM 0 HD1 HIS A 15 6.548 -7.399 -0.787 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.609 -11.426 -1.432 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.230 -7.858 -3.286 1.00 0.00 H new ATOM 233 N PRO A 16 5.897 -12.450 2.667 1.00 0.00 N ATOM 234 CA PRO A 16 4.788 -13.406 2.743 1.00 0.00 C ATOM 235 C PRO A 16 3.476 -12.929 2.106 1.00 0.00 C ATOM 236 O PRO A 16 2.881 -11.941 2.536 1.00 0.00 O ATOM 237 CB PRO A 16 4.621 -13.734 4.230 1.00 0.00 C ATOM 238 CG PRO A 16 6.046 -13.603 4.758 1.00 0.00 C ATOM 239 CD PRO A 16 6.604 -12.436 3.945 1.00 0.00 C ATOM 0 HA PRO A 16 5.032 -14.287 2.150 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.940 -13.042 4.724 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.222 -14.737 4.382 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.063 -13.395 5.828 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.621 -14.516 4.602 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.448 -11.491 4.465 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.678 -12.545 3.796 1.00 0.00 H new ATOM 247 N GLY A 17 3.044 -13.625 1.048 1.00 0.00 N ATOM 248 CA GLY A 17 1.843 -13.314 0.265 1.00 0.00 C ATOM 249 C GLY A 17 2.004 -12.155 -0.733 1.00 0.00 C ATOM 250 O GLY A 17 1.108 -11.929 -1.553 1.00 0.00 O ATOM 0 H GLY A 17 3.538 -14.448 0.702 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.543 -14.207 -0.283 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.031 -13.073 0.952 1.00 0.00 H new ATOM 254 N SER A 18 3.147 -11.467 -0.720 1.00 0.00 N ATOM 255 CA SER A 18 3.528 -10.286 -1.500 1.00 0.00 C ATOM 256 C SER A 18 2.795 -8.982 -1.153 1.00 0.00 C ATOM 257 O SER A 18 1.629 -8.763 -1.488 1.00 0.00 O ATOM 258 CB SER A 18 3.587 -10.550 -3.007 1.00 0.00 C ATOM 259 OG SER A 18 2.307 -10.817 -3.541 1.00 0.00 O ATOM 0 H SER A 18 3.906 -11.751 -0.101 1.00 0.00 H new ATOM 0 HA SER A 18 4.549 -10.097 -1.169 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.019 -9.685 -3.511 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.247 -11.395 -3.203 1.00 0.00 H new ATOM 0 HG SER A 18 1.668 -10.945 -2.809 1.00 0.00 H new ATOM 265 N PHE A 19 3.542 -8.091 -0.496 1.00 0.00 N ATOM 266 CA PHE A 19 3.191 -6.698 -0.245 1.00 0.00 C ATOM 267 C PHE A 19 4.424 -5.817 -0.458 1.00 0.00 C ATOM 268 O PHE A 19 5.517 -6.156 0.004 1.00 0.00 O ATOM 269 CB PHE A 19 2.685 -6.513 1.189 1.00 0.00 C ATOM 270 CG PHE A 19 2.414 -5.051 1.512 1.00 0.00 C ATOM 271 CD1 PHE A 19 1.254 -4.439 1.008 1.00 0.00 C ATOM 272 CD2 PHE A 19 3.369 -4.268 2.190 1.00 0.00 C ATOM 273 CE1 PHE A 19 1.054 -3.054 1.152 1.00 0.00 C ATOM 274 CE2 PHE A 19 3.165 -2.883 2.347 1.00 0.00 C ATOM 275 CZ PHE A 19 2.011 -2.272 1.818 1.00 0.00 C ATOM 0 H PHE A 19 4.452 -8.338 -0.107 1.00 0.00 H new ATOM 0 HA PHE A 19 2.399 -6.412 -0.936 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.771 -7.091 1.329 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.422 -6.908 1.888 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.509 -5.038 0.505 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.259 -4.730 2.590 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.164 -2.592 0.750 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.896 -2.288 2.875 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.863 -1.207 1.924 1.00 0.00 H new ATOM 285 N ARG A 20 4.234 -4.683 -1.138 1.00 0.00 N ATOM 286 CA ARG A 20 5.192 -3.583 -1.280 1.00 0.00 C ATOM 287 C ARG A 20 4.360 -2.293 -1.290 1.00 0.00 C ATOM 288 O ARG A 20 3.320 -2.288 -1.957 1.00 0.00 O ATOM 289 CB ARG A 20 6.016 -3.706 -2.581 1.00 0.00 C ATOM 290 CG ARG A 20 6.620 -5.103 -2.780 1.00 0.00 C ATOM 291 CD ARG A 20 7.575 -5.212 -3.973 1.00 0.00 C ATOM 292 NE ARG A 20 8.873 -4.591 -3.678 1.00 0.00 N ATOM 293 CZ ARG A 20 9.859 -5.144 -2.987 1.00 0.00 C ATOM 294 NH1 ARG A 20 9.831 -6.383 -2.557 1.00 0.00 N ATOM 295 NH2 ARG A 20 10.925 -4.457 -2.672 1.00 0.00 N ATOM 0 H ARG A 20 3.360 -4.498 -1.631 1.00 0.00 H new ATOM 0 HA ARG A 20 5.913 -3.594 -0.462 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.378 -3.468 -3.432 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.818 -2.968 -2.567 1.00 0.00 H new ATOM 0 HG2 ARG A 20 7.155 -5.387 -1.874 1.00 0.00 H new ATOM 0 HG3 ARG A 20 5.810 -5.821 -2.911 1.00 0.00 H new ATOM 0 HD2 ARG A 20 7.722 -6.261 -4.229 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.129 -4.731 -4.843 1.00 0.00 H new ATOM 0 HE ARG A 20 9.029 -3.649 -4.037 1.00 0.00 H new ATOM 0 HH11 ARG A 20 9.021 -6.972 -2.751 1.00 0.00 H new ATOM 0 HH12 ARG A 20 10.619 -6.757 -2.029 1.00 0.00 H new ATOM 0 HH21 ARG A 20 11.006 -3.481 -2.958 1.00 0.00 H new ATOM 0 HH22 ARG A 20 11.676 -4.896 -2.140 1.00 0.00 H new ATOM 309 N PRO A 21 4.742 -1.226 -0.567 1.00 0.00 N ATOM 310 CA PRO A 21 3.984 0.013 -0.614 1.00 0.00 C ATOM 311 C PRO A 21 4.156 0.719 -1.967 1.00 0.00 C ATOM 312 O PRO A 21 5.079 0.437 -2.731 1.00 0.00 O ATOM 313 CB PRO A 21 4.476 0.846 0.572 1.00 0.00 C ATOM 314 CG PRO A 21 5.894 0.340 0.828 1.00 0.00 C ATOM 315 CD PRO A 21 5.889 -1.104 0.316 1.00 0.00 C ATOM 0 HA PRO A 21 2.911 -0.157 -0.531 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.470 1.911 0.340 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.840 0.707 1.446 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.632 0.945 0.301 1.00 0.00 H new ATOM 0 HG3 PRO A 21 6.145 0.384 1.888 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.813 -1.330 -0.216 1.00 0.00 H new ATOM 0 HD3 PRO A 21 5.817 -1.809 1.144 1.00 0.00 H new ATOM 323 N LYS A 22 3.257 1.665 -2.245 1.00 0.00 N ATOM 324 CA LYS A 22 3.234 2.504 -3.447 1.00 0.00 C ATOM 325 C LYS A 22 3.276 3.977 -3.041 1.00 0.00 C ATOM 326 O LYS A 22 2.695 4.340 -2.015 1.00 0.00 O ATOM 327 CB LYS A 22 1.983 2.207 -4.297 1.00 0.00 C ATOM 328 CG LYS A 22 1.744 0.730 -4.659 1.00 0.00 C ATOM 329 CD LYS A 22 0.838 0.000 -3.652 1.00 0.00 C ATOM 330 CE LYS A 22 0.423 -1.384 -4.158 1.00 0.00 C ATOM 331 NZ LYS A 22 1.577 -2.293 -4.270 1.00 0.00 N ATOM 0 H LYS A 22 2.489 1.878 -1.609 1.00 0.00 H new ATOM 0 HA LYS A 22 4.110 2.278 -4.055 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.108 2.574 -3.760 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.053 2.780 -5.222 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.294 0.673 -5.650 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.704 0.216 -4.714 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.361 -0.103 -2.701 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.052 0.600 -3.463 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.314 -1.814 -3.479 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -0.059 -1.286 -5.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.239 -3.270 -4.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.149 -2.027 -5.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.158 -2.224 -3.410 1.00 0.00 H new ATOM 345 N CYS A 23 3.908 4.832 -3.849 1.00 0.00 N ATOM 346 CA CYS A 23 4.190 6.233 -3.510 1.00 0.00 C ATOM 347 C CYS A 23 3.900 7.173 -4.684 1.00 0.00 C ATOM 348 O CYS A 23 3.900 6.756 -5.840 1.00 0.00 O ATOM 349 CB CYS A 23 5.667 6.372 -3.082 1.00 0.00 C ATOM 350 SG CYS A 23 6.423 4.978 -2.192 1.00 0.00 S ATOM 0 H CYS A 23 4.245 4.567 -4.775 1.00 0.00 H new ATOM 0 HA CYS A 23 3.533 6.518 -2.688 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.260 6.559 -3.977 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.752 7.258 -2.452 1.00 0.00 H new ATOM 355 N ASP A 24 3.650 8.448 -4.375 1.00 0.00 N ATOM 356 CA ASP A 24 3.251 9.472 -5.333 1.00 0.00 C ATOM 357 C ASP A 24 4.383 10.435 -5.734 1.00 0.00 C ATOM 358 O ASP A 24 5.497 10.386 -5.214 1.00 0.00 O ATOM 359 CB ASP A 24 2.004 10.216 -4.808 1.00 0.00 C ATOM 360 CG ASP A 24 2.251 11.200 -3.660 1.00 0.00 C ATOM 361 OD1 ASP A 24 3.389 11.260 -3.147 1.00 0.00 O ATOM 362 OD2 ASP A 24 1.307 11.959 -3.351 1.00 0.00 O ATOM 0 H ASP A 24 3.723 8.803 -3.421 1.00 0.00 H new ATOM 0 HA ASP A 24 2.997 8.961 -6.262 1.00 0.00 H new ATOM 0 HB2 ASP A 24 1.552 10.760 -5.637 1.00 0.00 H new ATOM 0 HB3 ASP A 24 1.275 9.476 -4.477 1.00 0.00 H new ATOM 367 N GLU A 25 4.062 11.381 -6.624 1.00 0.00 N ATOM 368 CA GLU A 25 4.976 12.433 -7.097 1.00 0.00 C ATOM 369 C GLU A 25 5.470 13.391 -5.996 1.00 0.00 C ATOM 370 O GLU A 25 6.415 14.142 -6.214 1.00 0.00 O ATOM 371 CB GLU A 25 4.354 13.208 -8.278 1.00 0.00 C ATOM 372 CG GLU A 25 3.250 14.240 -7.949 1.00 0.00 C ATOM 373 CD GLU A 25 1.913 13.666 -7.463 1.00 0.00 C ATOM 374 OE1 GLU A 25 1.685 12.449 -7.648 1.00 0.00 O ATOM 375 OE2 GLU A 25 1.128 14.460 -6.899 1.00 0.00 O ATOM 0 H GLU A 25 3.136 11.440 -7.048 1.00 0.00 H new ATOM 0 HA GLU A 25 5.870 11.913 -7.441 1.00 0.00 H new ATOM 0 HB2 GLU A 25 5.157 13.729 -8.800 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.939 12.481 -8.976 1.00 0.00 H new ATOM 0 HG2 GLU A 25 3.631 14.918 -7.185 1.00 0.00 H new ATOM 0 HG3 GLU A 25 3.063 14.838 -8.841 1.00 0.00 H new ATOM 382 N ASN A 26 4.852 13.340 -4.811 1.00 0.00 N ATOM 383 CA ASN A 26 5.215 14.096 -3.614 1.00 0.00 C ATOM 384 C ASN A 26 6.088 13.260 -2.654 1.00 0.00 C ATOM 385 O ASN A 26 6.283 13.656 -1.504 1.00 0.00 O ATOM 386 CB ASN A 26 3.927 14.593 -2.924 1.00 0.00 C ATOM 387 CG ASN A 26 2.952 15.234 -3.903 1.00 0.00 C ATOM 388 OD1 ASN A 26 3.229 16.259 -4.503 1.00 0.00 O ATOM 389 ND2 ASN A 26 1.805 14.624 -4.126 1.00 0.00 N ATOM 0 H ASN A 26 4.043 12.738 -4.656 1.00 0.00 H new ATOM 0 HA ASN A 26 5.818 14.956 -3.906 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.439 13.755 -2.426 1.00 0.00 H new ATOM 0 HB3 ASN A 26 4.188 15.315 -2.151 1.00 0.00 H new ATOM 0 HD21 ASN A 26 1.146 15.009 -4.802 1.00 0.00 H new ATOM 0 HD22 ASN A 26 1.577 13.767 -3.622 1.00 0.00 H new ATOM 396 N GLY A 27 6.543 12.066 -3.071 1.00 0.00 N ATOM 397 CA GLY A 27 7.312 11.129 -2.243 1.00 0.00 C ATOM 398 C GLY A 27 6.533 10.568 -1.047 1.00 0.00 C ATOM 399 O GLY A 27 7.120 9.918 -0.181 1.00 0.00 O ATOM 0 H GLY A 27 6.381 11.720 -4.017 1.00 0.00 H new ATOM 0 HA2 GLY A 27 7.647 10.300 -2.866 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.206 11.634 -1.877 1.00 0.00 H new ATOM 403 N ASN A 28 5.229 10.823 -0.972 1.00 0.00 N ATOM 404 CA ASN A 28 4.333 10.350 0.071 1.00 0.00 C ATOM 405 C ASN A 28 3.743 9.000 -0.357 1.00 0.00 C ATOM 406 O ASN A 28 3.815 8.630 -1.532 1.00 0.00 O ATOM 407 CB ASN A 28 3.252 11.424 0.289 1.00 0.00 C ATOM 408 CG ASN A 28 3.710 12.563 1.194 1.00 0.00 C ATOM 409 OD1 ASN A 28 3.194 12.747 2.284 1.00 0.00 O ATOM 410 ND2 ASN A 28 4.673 13.372 0.795 1.00 0.00 N ATOM 0 H ASN A 28 4.750 11.391 -1.670 1.00 0.00 H new ATOM 0 HA ASN A 28 4.853 10.192 1.016 1.00 0.00 H new ATOM 0 HB2 ASN A 28 2.955 11.833 -0.677 1.00 0.00 H new ATOM 0 HB3 ASN A 28 2.368 10.957 0.723 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.976 14.139 1.395 1.00 0.00 H new ATOM 0 HD22 ASN A 28 5.114 13.231 -0.114 1.00 0.00 H new ATOM 417 N TYR A 29 3.134 8.268 0.580 1.00 0.00 N ATOM 418 CA TYR A 29 2.409 7.041 0.252 1.00 0.00 C ATOM 419 C TYR A 29 1.243 7.385 -0.680 1.00 0.00 C ATOM 420 O TYR A 29 0.501 8.338 -0.430 1.00 0.00 O ATOM 421 CB TYR A 29 1.924 6.335 1.525 1.00 0.00 C ATOM 422 CG TYR A 29 3.038 5.764 2.387 1.00 0.00 C ATOM 423 CD1 TYR A 29 3.726 6.596 3.293 1.00 0.00 C ATOM 424 CD2 TYR A 29 3.386 4.400 2.295 1.00 0.00 C ATOM 425 CE1 TYR A 29 4.748 6.076 4.105 1.00 0.00 C ATOM 426 CE2 TYR A 29 4.419 3.874 3.097 1.00 0.00 C ATOM 427 CZ TYR A 29 5.100 4.715 4.007 1.00 0.00 C ATOM 428 OH TYR A 29 6.114 4.242 4.778 1.00 0.00 O ATOM 0 H TYR A 29 3.130 8.505 1.572 1.00 0.00 H new ATOM 0 HA TYR A 29 3.077 6.348 -0.260 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.346 7.042 2.120 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.248 5.527 1.243 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.466 7.642 3.364 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.859 3.756 1.607 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.263 6.719 4.803 1.00 0.00 H new ATOM 0 HE2 TYR A 29 4.690 2.832 3.017 1.00 0.00 H new ATOM 0 HH TYR A 29 6.294 3.307 4.545 1.00 0.00 H new ATOM 438 N LEU A 30 1.091 6.622 -1.769 1.00 0.00 N ATOM 439 CA LEU A 30 -0.048 6.768 -2.666 1.00 0.00 C ATOM 440 C LEU A 30 -1.337 6.530 -1.853 1.00 0.00 C ATOM 441 O LEU A 30 -1.364 5.564 -1.088 1.00 0.00 O ATOM 442 CB LEU A 30 0.037 5.787 -3.855 1.00 0.00 C ATOM 443 CG LEU A 30 0.432 6.451 -5.187 1.00 0.00 C ATOM 444 CD1 LEU A 30 0.770 5.382 -6.227 1.00 0.00 C ATOM 445 CD2 LEU A 30 -0.677 7.344 -5.751 1.00 0.00 C ATOM 0 H LEU A 30 1.750 5.895 -2.046 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.049 7.773 -3.087 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.763 5.009 -3.619 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.928 5.296 -3.978 1.00 0.00 H new ATOM 0 HG LEU A 30 1.300 7.076 -4.978 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.048 5.862 -7.165 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.602 4.776 -5.869 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.099 4.745 -6.389 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.345 7.787 -6.690 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.571 6.746 -5.927 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.905 8.136 -5.037 1.00 0.00 H new ATOM 457 N PRO A 31 -2.404 7.343 -1.998 1.00 0.00 N ATOM 458 CA PRO A 31 -3.629 7.214 -1.203 1.00 0.00 C ATOM 459 C PRO A 31 -4.312 5.837 -1.197 1.00 0.00 C ATOM 460 O PRO A 31 -5.131 5.602 -0.316 1.00 0.00 O ATOM 461 CB PRO A 31 -4.578 8.288 -1.741 1.00 0.00 C ATOM 462 CG PRO A 31 -3.625 9.372 -2.229 1.00 0.00 C ATOM 463 CD PRO A 31 -2.459 8.564 -2.789 1.00 0.00 C ATOM 0 HA PRO A 31 -3.359 7.339 -0.154 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -5.203 7.907 -2.548 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -5.249 8.659 -0.966 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -4.084 10.002 -2.991 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -3.310 10.030 -1.419 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -2.611 8.339 -3.845 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -1.525 9.121 -2.713 1.00 0.00 H new ATOM 471 N LEU A 32 -3.973 4.929 -2.124 1.00 0.00 N ATOM 472 CA LEU A 32 -4.390 3.526 -2.176 1.00 0.00 C ATOM 473 C LEU A 32 -3.171 2.610 -1.975 1.00 0.00 C ATOM 474 O LEU A 32 -2.129 2.831 -2.591 1.00 0.00 O ATOM 475 CB LEU A 32 -5.033 3.268 -3.554 1.00 0.00 C ATOM 476 CG LEU A 32 -5.578 1.838 -3.753 1.00 0.00 C ATOM 477 CD1 LEU A 32 -6.915 1.625 -3.053 1.00 0.00 C ATOM 478 CD2 LEU A 32 -5.787 1.560 -5.243 1.00 0.00 C ATOM 0 H LEU A 32 -3.363 5.173 -2.904 1.00 0.00 H new ATOM 0 HA LEU A 32 -5.109 3.314 -1.385 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.849 3.976 -3.698 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.294 3.472 -4.329 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.840 1.162 -3.322 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -7.256 0.604 -3.223 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.796 1.795 -1.983 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -7.650 2.324 -3.452 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.172 0.549 -5.374 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -6.501 2.276 -5.650 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.837 1.658 -5.768 1.00 0.00 H new ATOM 490 N GLN A 33 -3.323 1.546 -1.178 1.00 0.00 N ATOM 491 CA GLN A 33 -2.342 0.462 -1.028 1.00 0.00 C ATOM 492 C GLN A 33 -3.056 -0.897 -1.150 1.00 0.00 C ATOM 493 O GLN A 33 -4.239 -1.004 -0.826 1.00 0.00 O ATOM 494 CB GLN A 33 -1.628 0.579 0.327 1.00 0.00 C ATOM 495 CG GLN A 33 -0.956 1.934 0.617 1.00 0.00 C ATOM 496 CD GLN A 33 0.268 2.257 -0.235 1.00 0.00 C ATOM 497 OE1 GLN A 33 1.192 1.468 -0.356 1.00 0.00 O ATOM 498 NE2 GLN A 33 0.369 3.447 -0.791 1.00 0.00 N ATOM 0 H GLN A 33 -4.155 1.410 -0.603 1.00 0.00 H new ATOM 0 HA GLN A 33 -1.593 0.539 -1.816 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -2.352 0.378 1.116 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -0.869 -0.201 0.385 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.694 2.723 0.475 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -0.663 1.957 1.667 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -0.393 4.119 -0.700 1.00 0.00 H new ATOM 0 HE22 GLN A 33 1.209 3.697 -1.312 1.00 0.00 H new ATOM 507 N CYS A 34 -2.339 -1.937 -1.599 1.00 0.00 N ATOM 508 CA CYS A 34 -2.877 -3.288 -1.806 1.00 0.00 C ATOM 509 C CYS A 34 -1.860 -4.383 -1.449 1.00 0.00 C ATOM 510 O CYS A 34 -0.654 -4.147 -1.487 1.00 0.00 O ATOM 511 CB CYS A 34 -3.305 -3.460 -3.273 1.00 0.00 C ATOM 512 SG CYS A 34 -4.527 -2.300 -3.944 1.00 0.00 S ATOM 0 H CYS A 34 -1.349 -1.860 -1.833 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.734 -3.397 -1.142 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.410 -3.397 -3.892 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.703 -4.468 -3.389 1.00 0.00 H new ATOM 517 N TYR A 35 -2.356 -5.595 -1.165 1.00 0.00 N ATOM 518 CA TYR A 35 -1.605 -6.774 -0.717 1.00 0.00 C ATOM 519 C TYR A 35 -2.066 -7.998 -1.529 1.00 0.00 C ATOM 520 O TYR A 35 -3.212 -8.435 -1.414 1.00 0.00 O ATOM 521 CB TYR A 35 -1.809 -6.911 0.801 1.00 0.00 C ATOM 522 CG TYR A 35 -0.872 -7.808 1.601 1.00 0.00 C ATOM 523 CD1 TYR A 35 -0.334 -9.006 1.082 1.00 0.00 C ATOM 524 CD2 TYR A 35 -0.531 -7.415 2.913 1.00 0.00 C ATOM 525 CE1 TYR A 35 0.558 -9.776 1.849 1.00 0.00 C ATOM 526 CE2 TYR A 35 0.358 -8.185 3.685 1.00 0.00 C ATOM 527 CZ TYR A 35 0.916 -9.363 3.150 1.00 0.00 C ATOM 528 OH TYR A 35 1.801 -10.087 3.885 1.00 0.00 O ATOM 0 H TYR A 35 -3.354 -5.789 -1.247 1.00 0.00 H new ATOM 0 HA TYR A 35 -0.533 -6.682 -0.892 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -1.752 -5.911 1.231 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.825 -7.270 0.964 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.609 -9.333 0.090 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -0.957 -6.514 3.329 1.00 0.00 H new ATOM 0 HE1 TYR A 35 0.971 -10.687 1.441 1.00 0.00 H new ATOM 0 HE2 TYR A 35 0.613 -7.873 4.687 1.00 0.00 H new ATOM 0 HH TYR A 35 2.489 -10.459 3.295 1.00 0.00 H new ATOM 538 N GLY A 36 -1.152 -8.531 -2.353 1.00 0.00 N ATOM 539 CA GLY A 36 -1.370 -9.529 -3.402 1.00 0.00 C ATOM 540 C GLY A 36 -2.209 -10.756 -3.039 1.00 0.00 C ATOM 541 O GLY A 36 -3.389 -10.820 -3.377 1.00 0.00 O ATOM 0 H GLY A 36 -0.172 -8.254 -2.297 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -1.847 -9.032 -4.247 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -0.395 -9.876 -3.745 1.00 0.00 H new ATOM 545 N SER A 37 -1.603 -11.752 -2.383 1.00 0.00 N ATOM 546 CA SER A 37 -2.214 -13.083 -2.192 1.00 0.00 C ATOM 547 C SER A 37 -3.484 -13.101 -1.339 1.00 0.00 C ATOM 548 O SER A 37 -4.249 -14.059 -1.421 1.00 0.00 O ATOM 549 CB SER A 37 -1.217 -14.079 -1.593 1.00 0.00 C ATOM 550 OG SER A 37 -0.037 -14.131 -2.366 1.00 0.00 O ATOM 0 H SER A 37 -0.676 -11.664 -1.968 1.00 0.00 H new ATOM 0 HA SER A 37 -2.503 -13.377 -3.201 1.00 0.00 H new ATOM 0 HB2 SER A 37 -0.975 -13.789 -0.571 1.00 0.00 H new ATOM 0 HB3 SER A 37 -1.670 -15.069 -1.544 1.00 0.00 H new ATOM 0 HG SER A 37 0.471 -13.302 -2.243 1.00 0.00 H new ATOM 556 N ILE A 38 -3.732 -12.057 -0.539 1.00 0.00 N ATOM 557 CA ILE A 38 -4.968 -11.887 0.224 1.00 0.00 C ATOM 558 C ILE A 38 -6.024 -11.064 -0.533 1.00 0.00 C ATOM 559 O ILE A 38 -7.146 -10.926 -0.044 1.00 0.00 O ATOM 560 CB ILE A 38 -4.662 -11.323 1.628 1.00 0.00 C ATOM 561 CG1 ILE A 38 -3.987 -9.934 1.596 1.00 0.00 C ATOM 562 CG2 ILE A 38 -3.833 -12.340 2.433 1.00 0.00 C ATOM 563 CD1 ILE A 38 -3.854 -9.298 2.988 1.00 0.00 C ATOM 0 H ILE A 38 -3.067 -11.296 -0.404 1.00 0.00 H new ATOM 0 HA ILE A 38 -5.416 -12.872 0.355 1.00 0.00 H new ATOM 0 HB ILE A 38 -5.618 -11.167 2.129 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -2.997 -10.028 1.150 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -4.565 -9.270 0.953 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -3.621 -11.935 3.422 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -4.395 -13.269 2.534 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -2.895 -12.538 1.913 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.372 -8.324 2.899 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -4.844 -9.174 3.428 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -3.251 -9.944 3.627 1.00 0.00 H new ATOM 575 N GLY A 39 -5.706 -10.533 -1.723 1.00 0.00 N ATOM 576 CA GLY A 39 -6.630 -9.825 -2.617 1.00 0.00 C ATOM 577 C GLY A 39 -7.127 -8.474 -2.094 1.00 0.00 C ATOM 578 O GLY A 39 -8.070 -7.920 -2.651 1.00 0.00 O ATOM 0 H GLY A 39 -4.761 -10.588 -2.102 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -6.135 -9.667 -3.575 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -7.492 -10.465 -2.805 1.00 0.00 H new ATOM 582 N TYR A 40 -6.532 -7.956 -1.014 1.00 0.00 N ATOM 583 CA TYR A 40 -7.031 -6.770 -0.324 1.00 0.00 C ATOM 584 C TYR A 40 -6.364 -5.475 -0.782 1.00 0.00 C ATOM 585 O TYR A 40 -5.158 -5.429 -1.029 1.00 0.00 O ATOM 586 CB TYR A 40 -6.804 -6.887 1.197 1.00 0.00 C ATOM 587 CG TYR A 40 -7.950 -7.494 1.980 1.00 0.00 C ATOM 588 CD1 TYR A 40 -9.146 -6.765 2.133 1.00 0.00 C ATOM 589 CD2 TYR A 40 -7.812 -8.753 2.592 1.00 0.00 C ATOM 590 CE1 TYR A 40 -10.209 -7.302 2.880 1.00 0.00 C ATOM 591 CE2 TYR A 40 -8.868 -9.293 3.348 1.00 0.00 C ATOM 592 CZ TYR A 40 -10.072 -8.567 3.493 1.00 0.00 C ATOM 593 OH TYR A 40 -11.107 -9.082 4.206 1.00 0.00 O ATOM 0 H TYR A 40 -5.690 -8.351 -0.596 1.00 0.00 H new ATOM 0 HA TYR A 40 -8.092 -6.724 -0.569 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -5.911 -7.487 1.369 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -6.601 -5.893 1.595 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -9.246 -5.792 1.676 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -6.892 -9.307 2.481 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -11.130 -6.748 2.985 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -8.759 -10.260 3.817 1.00 0.00 H new ATOM 0 HH TYR A 40 -10.854 -9.959 4.563 1.00 0.00 H new ATOM 603 N CYS A 41 -7.160 -4.406 -0.764 1.00 0.00 N ATOM 604 CA CYS A 41 -6.720 -3.024 -0.861 1.00 0.00 C ATOM 605 C CYS A 41 -7.384 -2.223 0.259 1.00 0.00 C ATOM 606 O CYS A 41 -8.447 -2.593 0.768 1.00 0.00 O ATOM 607 CB CYS A 41 -7.031 -2.378 -2.213 1.00 0.00 C ATOM 608 SG CYS A 41 -6.348 -3.189 -3.680 1.00 0.00 S ATOM 0 H CYS A 41 -8.173 -4.489 -0.677 1.00 0.00 H new ATOM 0 HA CYS A 41 -5.634 -3.019 -0.764 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -8.114 -2.329 -2.325 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.666 -1.351 -2.191 1.00 0.00 H new ATOM 613 N TRP A 42 -6.747 -1.114 0.614 1.00 0.00 N ATOM 614 CA TRP A 42 -7.251 -0.109 1.539 1.00 0.00 C ATOM 615 C TRP A 42 -6.734 1.261 1.106 1.00 0.00 C ATOM 616 O TRP A 42 -5.733 1.369 0.387 1.00 0.00 O ATOM 617 CB TRP A 42 -6.803 -0.446 2.966 1.00 0.00 C ATOM 618 CG TRP A 42 -5.321 -0.534 3.166 1.00 0.00 C ATOM 619 CD1 TRP A 42 -4.519 0.471 3.588 1.00 0.00 C ATOM 620 CD2 TRP A 42 -4.438 -1.661 2.880 1.00 0.00 C ATOM 621 NE1 TRP A 42 -3.214 0.018 3.652 1.00 0.00 N ATOM 622 CE2 TRP A 42 -3.104 -1.277 3.197 1.00 0.00 C ATOM 623 CE3 TRP A 42 -4.624 -2.961 2.362 1.00 0.00 C ATOM 624 CZ2 TRP A 42 -2.010 -2.133 3.014 1.00 0.00 C ATOM 625 CZ3 TRP A 42 -3.535 -3.828 2.160 1.00 0.00 C ATOM 626 CH2 TRP A 42 -2.231 -3.419 2.490 1.00 0.00 C ATOM 0 H TRP A 42 -5.824 -0.881 0.248 1.00 0.00 H new ATOM 0 HA TRP A 42 -8.341 -0.095 1.526 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -7.200 0.311 3.643 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -7.249 -1.398 3.255 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -4.847 1.470 3.836 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.430 0.574 3.994 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -5.621 -3.296 2.116 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -1.012 -1.810 3.271 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -3.701 -4.813 1.749 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -1.400 -4.092 2.341 1.00 0.00 H new ATOM 637 N CYS A 43 -7.387 2.318 1.587 1.00 0.00 N ATOM 638 CA CYS A 43 -6.834 3.661 1.426 1.00 0.00 C ATOM 639 C CYS A 43 -5.879 3.957 2.585 1.00 0.00 C ATOM 640 O CYS A 43 -6.068 3.462 3.697 1.00 0.00 O ATOM 641 CB CYS A 43 -7.916 4.746 1.351 1.00 0.00 C ATOM 642 SG CYS A 43 -9.105 4.619 -0.007 1.00 0.00 S ATOM 0 H CYS A 43 -8.279 2.274 2.080 1.00 0.00 H new ATOM 0 HA CYS A 43 -6.300 3.682 0.476 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -8.470 4.739 2.290 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.421 5.715 1.280 1.00 0.00 H new ATOM 647 N VAL A 44 -4.896 4.823 2.354 1.00 0.00 N ATOM 648 CA VAL A 44 -4.006 5.371 3.383 1.00 0.00 C ATOM 649 C VAL A 44 -3.968 6.894 3.284 1.00 0.00 C ATOM 650 O VAL A 44 -4.244 7.464 2.225 1.00 0.00 O ATOM 651 CB VAL A 44 -2.563 4.834 3.270 1.00 0.00 C ATOM 652 CG1 VAL A 44 -2.484 3.323 3.492 1.00 0.00 C ATOM 653 CG2 VAL A 44 -1.892 5.175 1.936 1.00 0.00 C ATOM 0 H VAL A 44 -4.688 5.175 1.420 1.00 0.00 H new ATOM 0 HA VAL A 44 -4.410 5.055 4.345 1.00 0.00 H new ATOM 0 HB VAL A 44 -2.020 5.343 4.066 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.448 2.996 3.402 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -2.856 3.082 4.488 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -3.092 2.813 2.745 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.881 4.768 1.923 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.468 4.742 1.118 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -1.849 6.258 1.817 1.00 0.00 H new ATOM 663 N PHE A 45 -3.622 7.565 4.380 1.00 0.00 N ATOM 664 CA PHE A 45 -3.271 8.981 4.346 1.00 0.00 C ATOM 665 C PHE A 45 -1.868 9.110 3.708 1.00 0.00 C ATOM 666 O PHE A 45 -1.123 8.127 3.702 1.00 0.00 O ATOM 667 CB PHE A 45 -3.317 9.543 5.774 1.00 0.00 C ATOM 668 CG PHE A 45 -4.727 9.651 6.327 1.00 0.00 C ATOM 669 CD1 PHE A 45 -5.564 10.706 5.911 1.00 0.00 C ATOM 670 CD2 PHE A 45 -5.216 8.698 7.241 1.00 0.00 C ATOM 671 CE1 PHE A 45 -6.877 10.803 6.406 1.00 0.00 C ATOM 672 CE2 PHE A 45 -6.528 8.797 7.739 1.00 0.00 C ATOM 673 CZ PHE A 45 -7.359 9.849 7.318 1.00 0.00 C ATOM 0 H PHE A 45 -3.577 7.146 5.309 1.00 0.00 H new ATOM 0 HA PHE A 45 -3.976 9.558 3.747 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.724 8.904 6.429 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -2.852 10.529 5.785 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -5.196 11.441 5.211 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -4.580 7.886 7.562 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -7.516 11.612 6.084 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -6.896 8.066 8.444 1.00 0.00 H new ATOM 0 HZ PHE A 45 -8.368 9.924 7.695 1.00 0.00 H new ATOM 683 N PRO A 46 -1.449 10.290 3.207 1.00 0.00 N ATOM 684 CA PRO A 46 -0.128 10.482 2.587 1.00 0.00 C ATOM 685 C PRO A 46 1.074 9.999 3.427 1.00 0.00 C ATOM 686 O PRO A 46 2.101 9.602 2.878 1.00 0.00 O ATOM 687 CB PRO A 46 -0.047 11.985 2.295 1.00 0.00 C ATOM 688 CG PRO A 46 -1.506 12.380 2.077 1.00 0.00 C ATOM 689 CD PRO A 46 -2.254 11.496 3.072 1.00 0.00 C ATOM 0 HA PRO A 46 -0.052 9.863 1.693 1.00 0.00 H new ATOM 0 HB2 PRO A 46 0.398 12.533 3.126 1.00 0.00 H new ATOM 0 HB3 PRO A 46 0.561 12.191 1.415 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -1.671 13.439 2.275 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -1.826 12.193 1.052 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -2.371 11.999 4.032 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -3.255 11.261 2.711 1.00 0.00 H new ATOM 697 N ASN A 47 0.928 9.974 4.759 1.00 0.00 N ATOM 698 CA ASN A 47 1.887 9.443 5.724 1.00 0.00 C ATOM 699 C ASN A 47 1.936 7.898 5.830 1.00 0.00 C ATOM 700 O ASN A 47 2.819 7.379 6.508 1.00 0.00 O ATOM 701 CB ASN A 47 1.599 10.087 7.093 1.00 0.00 C ATOM 702 CG ASN A 47 0.197 9.790 7.610 1.00 0.00 C ATOM 703 OD1 ASN A 47 -0.228 8.648 7.712 1.00 0.00 O ATOM 704 ND2 ASN A 47 -0.580 10.805 7.928 1.00 0.00 N ATOM 0 H ASN A 47 0.092 10.344 5.211 1.00 0.00 H new ATOM 0 HA ASN A 47 2.880 9.707 5.361 1.00 0.00 H new ATOM 0 HB2 ASN A 47 2.330 9.729 7.817 1.00 0.00 H new ATOM 0 HB3 ASN A 47 1.730 11.166 7.015 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -1.531 10.636 8.257 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -0.231 11.760 7.845 1.00 0.00 H new ATOM 711 N GLY A 48 1.015 7.170 5.182 1.00 0.00 N ATOM 712 CA GLY A 48 0.937 5.704 5.165 1.00 0.00 C ATOM 713 C GLY A 48 -0.107 5.092 6.111 1.00 0.00 C ATOM 714 O GLY A 48 -0.294 3.877 6.093 1.00 0.00 O ATOM 0 H GLY A 48 0.274 7.606 4.633 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.716 5.380 4.148 1.00 0.00 H new ATOM 0 HA3 GLY A 48 1.917 5.301 5.422 1.00 0.00 H new ATOM 718 N THR A 49 -0.801 5.899 6.923 1.00 0.00 N ATOM 719 CA THR A 49 -1.788 5.425 7.908 1.00 0.00 C ATOM 720 C THR A 49 -3.066 4.970 7.206 1.00 0.00 C ATOM 721 O THR A 49 -3.707 5.773 6.532 1.00 0.00 O ATOM 722 CB THR A 49 -2.137 6.517 8.934 1.00 0.00 C ATOM 723 OG1 THR A 49 -0.965 7.020 9.525 1.00 0.00 O ATOM 724 CG2 THR A 49 -3.028 5.998 10.065 1.00 0.00 C ATOM 0 H THR A 49 -0.693 6.913 6.916 1.00 0.00 H new ATOM 0 HA THR A 49 -1.338 4.585 8.436 1.00 0.00 H new ATOM 0 HB THR A 49 -2.672 7.290 8.383 1.00 0.00 H new ATOM 0 HG1 THR A 49 -0.605 7.745 8.973 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.243 6.810 10.760 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.962 5.620 9.648 1.00 0.00 H new ATOM 0 HG23 THR A 49 -2.515 5.195 10.593 1.00 0.00 H new ATOM 732 N GLU A 50 -3.443 3.698 7.364 1.00 0.00 N ATOM 733 CA GLU A 50 -4.672 3.117 6.815 1.00 0.00 C ATOM 734 C GLU A 50 -5.953 3.846 7.256 1.00 0.00 C ATOM 735 O GLU A 50 -6.179 4.080 8.442 1.00 0.00 O ATOM 736 CB GLU A 50 -4.713 1.623 7.179 1.00 0.00 C ATOM 737 CG GLU A 50 -5.991 0.919 6.691 1.00 0.00 C ATOM 738 CD GLU A 50 -5.922 -0.609 6.771 1.00 0.00 C ATOM 739 OE1 GLU A 50 -4.811 -1.178 6.668 1.00 0.00 O ATOM 740 OE2 GLU A 50 -7.005 -1.219 6.907 1.00 0.00 O ATOM 0 H GLU A 50 -2.887 3.025 7.892 1.00 0.00 H new ATOM 0 HA GLU A 50 -4.647 3.239 5.732 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -3.844 1.126 6.748 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.637 1.516 8.261 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -6.836 1.267 7.285 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -6.185 1.211 5.659 1.00 0.00 H new ATOM 747 N VAL A 51 -6.816 4.140 6.278 1.00 0.00 N ATOM 748 CA VAL A 51 -8.183 4.631 6.458 1.00 0.00 C ATOM 749 C VAL A 51 -9.093 3.408 6.678 1.00 0.00 C ATOM 750 O VAL A 51 -9.301 2.631 5.733 1.00 0.00 O ATOM 751 CB VAL A 51 -8.659 5.429 5.227 1.00 0.00 C ATOM 752 CG1 VAL A 51 -10.040 6.048 5.483 1.00 0.00 C ATOM 753 CG2 VAL A 51 -7.700 6.564 4.841 1.00 0.00 C ATOM 0 H VAL A 51 -6.567 4.037 5.294 1.00 0.00 H new ATOM 0 HA VAL A 51 -8.221 5.304 7.314 1.00 0.00 H new ATOM 0 HB VAL A 51 -8.698 4.711 4.408 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -10.357 6.607 4.602 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -10.761 5.257 5.690 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -9.984 6.721 6.339 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -8.089 7.088 3.968 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -7.609 7.262 5.673 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -6.720 6.148 4.607 1.00 0.00 H new ATOM 763 N PRO A 52 -9.621 3.191 7.899 1.00 0.00 N ATOM 764 CA PRO A 52 -10.405 2.000 8.216 1.00 0.00 C ATOM 765 C PRO A 52 -11.709 1.943 7.410 1.00 0.00 C ATOM 766 O PRO A 52 -12.152 2.934 6.829 1.00 0.00 O ATOM 767 CB PRO A 52 -10.648 2.057 9.728 1.00 0.00 C ATOM 768 CG PRO A 52 -10.604 3.551 10.035 1.00 0.00 C ATOM 769 CD PRO A 52 -9.550 4.070 9.058 1.00 0.00 C ATOM 0 HA PRO A 52 -9.877 1.087 7.942 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -11.609 1.619 9.998 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -9.883 1.510 10.279 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -11.572 4.025 9.874 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -10.324 3.742 11.071 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -9.751 5.104 8.778 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -8.556 4.048 9.506 1.00 0.00 H new ATOM 777 N ASN A 53 -12.320 0.755 7.367 1.00 0.00 N ATOM 778 CA ASN A 53 -13.518 0.411 6.593 1.00 0.00 C ATOM 779 C ASN A 53 -13.390 0.553 5.060 1.00 0.00 C ATOM 780 O ASN A 53 -14.316 0.169 4.352 1.00 0.00 O ATOM 781 CB ASN A 53 -14.735 1.166 7.157 1.00 0.00 C ATOM 782 CG ASN A 53 -14.886 0.990 8.660 1.00 0.00 C ATOM 783 OD1 ASN A 53 -14.989 -0.113 9.170 1.00 0.00 O ATOM 784 ND2 ASN A 53 -14.881 2.069 9.417 1.00 0.00 N ATOM 0 H ASN A 53 -11.971 -0.040 7.903 1.00 0.00 H new ATOM 0 HA ASN A 53 -13.661 -0.662 6.722 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -14.639 2.227 6.927 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -15.639 0.813 6.661 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -14.963 1.982 10.430 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -14.795 2.991 8.990 1.00 0.00 H new ATOM 791 N THR A 54 -12.254 1.027 4.522 1.00 0.00 N ATOM 792 CA THR A 54 -11.976 0.984 3.074 1.00 0.00 C ATOM 793 C THR A 54 -11.676 -0.441 2.617 1.00 0.00 C ATOM 794 O THR A 54 -11.984 -0.793 1.480 1.00 0.00 O ATOM 795 CB THR A 54 -10.822 1.916 2.661 1.00 0.00 C ATOM 796 OG1 THR A 54 -9.617 1.627 3.352 1.00 0.00 O ATOM 797 CG2 THR A 54 -11.212 3.370 2.933 1.00 0.00 C ATOM 0 H THR A 54 -11.506 1.448 5.073 1.00 0.00 H new ATOM 0 HA THR A 54 -12.880 1.341 2.580 1.00 0.00 H new ATOM 0 HB THR A 54 -10.645 1.755 1.598 1.00 0.00 H new ATOM 0 HG1 THR A 54 -9.636 2.052 4.235 1.00 0.00 H new ATOM 0 HG21 THR A 54 -10.393 4.027 2.640 1.00 0.00 H new ATOM 0 HG22 THR A 54 -12.103 3.621 2.358 1.00 0.00 H new ATOM 0 HG23 THR A 54 -11.418 3.499 3.996 1.00 0.00 H new ATOM 805 N ARG A 55 -11.128 -1.266 3.522 1.00 0.00 N ATOM 806 CA ARG A 55 -10.636 -2.625 3.307 1.00 0.00 C ATOM 807 C ARG A 55 -11.537 -3.452 2.380 1.00 0.00 C ATOM 808 O ARG A 55 -12.595 -3.921 2.794 1.00 0.00 O ATOM 809 CB ARG A 55 -10.457 -3.327 4.665 1.00 0.00 C ATOM 810 CG ARG A 55 -9.104 -3.045 5.291 1.00 0.00 C ATOM 811 CD ARG A 55 -8.048 -3.966 4.679 1.00 0.00 C ATOM 812 NE ARG A 55 -6.772 -3.653 5.299 1.00 0.00 N ATOM 813 CZ ARG A 55 -5.627 -4.303 5.159 1.00 0.00 C ATOM 814 NH1 ARG A 55 -5.565 -5.438 4.504 1.00 0.00 N ATOM 815 NH2 ARG A 55 -4.524 -3.808 5.669 1.00 0.00 N ATOM 0 H ARG A 55 -11.011 -0.974 4.492 1.00 0.00 H new ATOM 0 HA ARG A 55 -9.674 -2.548 2.800 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -11.244 -3.001 5.345 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -10.576 -4.402 4.533 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -8.828 -2.003 5.129 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -9.153 -3.198 6.369 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -8.309 -5.011 4.848 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -7.994 -3.821 3.600 1.00 0.00 H new ATOM 0 HE ARG A 55 -6.756 -2.839 5.913 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -6.409 -5.835 4.091 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -4.673 -5.923 4.407 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -4.548 -2.922 6.174 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -3.642 -4.309 5.561 1.00 0.00 H new ATOM 829 N SER A 56 -11.115 -3.617 1.125 1.00 0.00 N ATOM 830 CA SER A 56 -11.919 -4.231 0.059 1.00 0.00 C ATOM 831 C SER A 56 -11.114 -5.261 -0.731 1.00 0.00 C ATOM 832 O SER A 56 -9.888 -5.207 -0.764 1.00 0.00 O ATOM 833 CB SER A 56 -12.422 -3.161 -0.920 1.00 0.00 C ATOM 834 OG SER A 56 -13.205 -2.155 -0.307 1.00 0.00 O ATOM 0 H SER A 56 -10.189 -3.324 0.812 1.00 0.00 H new ATOM 0 HA SER A 56 -12.760 -4.727 0.543 1.00 0.00 H new ATOM 0 HB2 SER A 56 -11.566 -2.696 -1.408 1.00 0.00 H new ATOM 0 HB3 SER A 56 -13.011 -3.643 -1.700 1.00 0.00 H new ATOM 0 HG SER A 56 -12.617 -1.500 0.124 1.00 0.00 H new ATOM 840 N ARG A 57 -11.821 -6.137 -1.456 1.00 0.00 N ATOM 841 CA ARG A 57 -11.367 -7.229 -2.334 1.00 0.00 C ATOM 842 C ARG A 57 -10.740 -6.744 -3.655 1.00 0.00 C ATOM 843 O ARG A 57 -10.682 -7.471 -4.644 1.00 0.00 O ATOM 844 CB ARG A 57 -12.582 -8.141 -2.610 1.00 0.00 C ATOM 845 CG ARG A 57 -13.357 -8.602 -1.356 1.00 0.00 C ATOM 846 CD ARG A 57 -12.463 -9.184 -0.255 1.00 0.00 C ATOM 847 NE ARG A 57 -11.624 -10.264 -0.788 1.00 0.00 N ATOM 848 CZ ARG A 57 -10.335 -10.467 -0.556 1.00 0.00 C ATOM 849 NH1 ARG A 57 -9.628 -9.709 0.240 1.00 0.00 N ATOM 850 NH2 ARG A 57 -9.683 -11.450 -1.123 1.00 0.00 N ATOM 0 H ARG A 57 -12.840 -6.095 -1.441 1.00 0.00 H new ATOM 0 HA ARG A 57 -10.569 -7.769 -1.824 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -13.271 -7.612 -3.269 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -12.238 -9.023 -3.150 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -13.911 -7.755 -0.951 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -14.091 -9.352 -1.650 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -11.833 -8.399 0.162 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -13.080 -9.564 0.559 1.00 0.00 H new ATOM 0 HE ARG A 57 -12.084 -10.933 -1.406 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -10.066 -8.920 0.715 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -8.638 -9.907 0.386 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -10.167 -12.082 -1.761 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -8.691 -11.584 -0.927 1.00 0.00 H new ATOM 864 N GLY A 58 -10.360 -5.470 -3.680 1.00 0.00 N ATOM 865 CA GLY A 58 -9.897 -4.722 -4.843 1.00 0.00 C ATOM 866 C GLY A 58 -9.864 -3.212 -4.584 1.00 0.00 C ATOM 867 O GLY A 58 -10.154 -2.756 -3.478 1.00 0.00 O ATOM 0 H GLY A 58 -10.368 -4.897 -2.836 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -8.899 -5.064 -5.119 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -10.551 -4.929 -5.690 1.00 0.00 H new ATOM 871 N HIS A 59 -9.473 -2.452 -5.612 1.00 0.00 N ATOM 872 CA HIS A 59 -9.211 -1.010 -5.558 1.00 0.00 C ATOM 873 C HIS A 59 -10.434 -0.160 -5.158 1.00 0.00 C ATOM 874 O HIS A 59 -11.581 -0.580 -5.302 1.00 0.00 O ATOM 875 CB HIS A 59 -8.705 -0.550 -6.939 1.00 0.00 C ATOM 876 CG HIS A 59 -7.700 -1.466 -7.596 1.00 0.00 C ATOM 877 ND1 HIS A 59 -7.867 -2.105 -8.806 1.00 0.00 N ATOM 878 CD2 HIS A 59 -6.479 -1.835 -7.100 1.00 0.00 C ATOM 879 CE1 HIS A 59 -6.763 -2.839 -9.032 1.00 0.00 C ATOM 880 NE2 HIS A 59 -5.895 -2.709 -8.019 1.00 0.00 N ATOM 0 H HIS A 59 -9.324 -2.841 -6.543 1.00 0.00 H new ATOM 0 HA HIS A 59 -8.466 -0.855 -4.778 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -9.562 -0.441 -7.604 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -8.257 0.438 -6.833 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -6.045 -1.509 -6.166 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -6.599 -3.449 -9.908 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -4.984 -3.161 -7.936 1.00 0.00 H new ATOM 888 N HIS A 60 -10.178 1.087 -4.743 1.00 0.00 N ATOM 889 CA HIS A 60 -11.193 2.119 -4.496 1.00 0.00 C ATOM 890 C HIS A 60 -10.625 3.524 -4.775 1.00 0.00 C ATOM 891 O HIS A 60 -9.412 3.721 -4.867 1.00 0.00 O ATOM 892 CB HIS A 60 -11.810 1.979 -3.084 1.00 0.00 C ATOM 893 CG HIS A 60 -11.001 1.183 -2.089 1.00 0.00 C ATOM 894 ND1 HIS A 60 -11.315 -0.060 -1.596 1.00 0.00 N ATOM 895 CD2 HIS A 60 -9.789 1.526 -1.564 1.00 0.00 C ATOM 896 CE1 HIS A 60 -10.298 -0.443 -0.806 1.00 0.00 C ATOM 897 NE2 HIS A 60 -9.346 0.490 -0.755 1.00 0.00 N ATOM 0 H HIS A 60 -9.229 1.416 -4.564 1.00 0.00 H new ATOM 0 HA HIS A 60 -12.015 1.972 -5.196 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -11.970 2.978 -2.677 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -12.791 1.514 -3.181 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -12.162 -0.593 -1.793 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -9.262 2.451 -1.748 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -10.257 -1.385 -0.280 1.00 0.00 H new ATOM 905 N ASN A 61 -11.514 4.512 -4.916 1.00 0.00 N ATOM 906 CA ASN A 61 -11.261 5.862 -5.409 1.00 0.00 C ATOM 907 C ASN A 61 -10.678 6.784 -4.326 1.00 0.00 C ATOM 908 O ASN A 61 -11.265 7.823 -4.001 1.00 0.00 O ATOM 909 CB ASN A 61 -12.573 6.414 -6.006 1.00 0.00 C ATOM 910 CG ASN A 61 -13.163 5.507 -7.077 1.00 0.00 C ATOM 911 OD1 ASN A 61 -13.782 4.498 -6.781 1.00 0.00 O ATOM 912 ND2 ASN A 61 -12.983 5.827 -8.343 1.00 0.00 N ATOM 0 H ASN A 61 -12.495 4.377 -4.671 1.00 0.00 H new ATOM 0 HA ASN A 61 -10.498 5.824 -6.186 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -13.302 6.547 -5.207 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -12.386 7.399 -6.434 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -13.362 5.230 -9.079 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -12.465 6.671 -8.587 1.00 0.00 H new ATOM 919 N CYS A 62 -9.534 6.389 -3.752 1.00 0.00 N ATOM 920 CA CYS A 62 -8.927 7.076 -2.614 1.00 0.00 C ATOM 921 C CYS A 62 -8.575 8.534 -2.941 1.00 0.00 C ATOM 922 O CYS A 62 -7.517 8.861 -3.480 1.00 0.00 O ATOM 923 CB CYS A 62 -7.694 6.356 -2.096 1.00 0.00 C ATOM 924 SG CYS A 62 -7.930 4.624 -1.667 1.00 0.00 S ATOM 0 H CYS A 62 -9.003 5.578 -4.069 1.00 0.00 H new ATOM 0 HA CYS A 62 -9.682 7.069 -1.828 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.912 6.421 -2.853 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.330 6.884 -1.215 1.00 0.00 H new