USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 297 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 12 ASN : amide:sc= -1.98 K(o=-3.2,f=-8.8!) USER MOD Set 1.2: A 13 HIS : no HD1:sc= -1.23 X(o=-3.2,f=-3.7) USER MOD Single : A 1 ALA N :NH3+ 165:sc= 1.25 (180deg=1.1) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0.0312 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -1.34! X(o=-1.3!,f=-0.85) USER MOD Single : A 14 THR OG1 : rot -160:sc= -0.206 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -1.85 K(o=-1.9,f=-6.7!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -169:sc= -0.0151 (180deg=-0.154) USER MOD Single : A 40 ASN : amide:sc= -0.452 K(o=-0.45,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.279 7.912 -10.559 1.00 0.00 N ATOM 2 CA ALA A 1 1.355 8.931 -10.543 1.00 0.00 C ATOM 3 C ALA A 1 0.755 10.332 -10.541 1.00 0.00 C ATOM 4 O ALA A 1 1.167 11.205 -11.302 1.00 0.00 O ATOM 5 CB ALA A 1 2.270 8.735 -11.742 1.00 0.00 C ATOM 0 H1 ALA A 1 0.681 6.987 -10.814 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.157 7.852 -9.617 1.00 0.00 H new ATOM 0 H3 ALA A 1 -0.443 8.180 -11.258 1.00 0.00 H new ATOM 0 HA ALA A 1 1.945 8.814 -9.634 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.059 9.487 -11.725 1.00 0.00 H new ATOM 0 HB2 ALA A 1 2.715 7.741 -11.701 1.00 0.00 H new ATOM 0 HB3 ALA A 1 1.692 8.836 -12.661 1.00 0.00 H new ATOM 13 N THR A 2 -0.236 10.534 -9.687 1.00 0.00 N ATOM 14 CA THR A 2 -0.922 11.814 -9.587 1.00 0.00 C ATOM 15 C THR A 2 -0.392 12.643 -8.416 1.00 0.00 C ATOM 16 O THR A 2 -1.165 13.130 -7.590 1.00 0.00 O ATOM 17 CB THR A 2 -2.425 11.581 -9.386 1.00 0.00 C ATOM 18 OG1 THR A 2 -2.847 10.435 -10.144 1.00 0.00 O ATOM 19 CG2 THR A 2 -3.234 12.798 -9.818 1.00 0.00 C ATOM 0 H THR A 2 -0.586 9.821 -9.047 1.00 0.00 H new ATOM 0 HA THR A 2 -0.741 12.361 -10.512 1.00 0.00 H new ATOM 0 HB THR A 2 -2.600 11.408 -8.324 1.00 0.00 H new ATOM 0 HG1 THR A 2 -3.807 10.290 -10.011 1.00 0.00 H new ATOM 0 HG21 THR A 2 -4.295 12.603 -9.664 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.934 13.663 -9.226 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.052 13.000 -10.874 1.00 0.00 H new ATOM 27 N CYS A 3 0.918 12.803 -8.333 1.00 0.00 N ATOM 28 CA CYS A 3 1.499 13.571 -7.241 1.00 0.00 C ATOM 29 C CYS A 3 2.659 14.427 -7.718 1.00 0.00 C ATOM 30 O CYS A 3 3.791 13.948 -7.830 1.00 0.00 O ATOM 31 CB CYS A 3 1.962 12.636 -6.124 1.00 0.00 C ATOM 32 SG CYS A 3 0.639 11.582 -5.452 1.00 0.00 S ATOM 0 H CYS A 3 1.591 12.419 -8.996 1.00 0.00 H new ATOM 0 HA CYS A 3 0.727 14.237 -6.855 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.762 12.001 -6.503 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.384 13.233 -5.315 1.00 0.00 H new ATOM 37 N ASP A 4 2.354 15.698 -7.987 1.00 0.00 N ATOM 38 CA ASP A 4 3.333 16.703 -8.448 1.00 0.00 C ATOM 39 C ASP A 4 3.866 16.417 -9.851 1.00 0.00 C ATOM 40 O ASP A 4 4.010 17.334 -10.659 1.00 0.00 O ATOM 41 CB ASP A 4 4.509 16.828 -7.468 1.00 0.00 C ATOM 42 CG ASP A 4 4.149 17.586 -6.203 1.00 0.00 C ATOM 43 OD1 ASP A 4 3.293 17.102 -5.432 1.00 0.00 O ATOM 44 OD2 ASP A 4 4.720 18.671 -5.974 1.00 0.00 O ATOM 0 H ASP A 4 1.409 16.070 -7.892 1.00 0.00 H new ATOM 0 HA ASP A 4 2.790 17.648 -8.486 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.859 15.831 -7.200 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.337 17.334 -7.965 1.00 0.00 H new ATOM 49 N LEU A 5 4.166 15.151 -10.123 1.00 0.00 N ATOM 50 CA LEU A 5 4.696 14.712 -11.410 1.00 0.00 C ATOM 51 C LEU A 5 6.093 15.285 -11.655 1.00 0.00 C ATOM 52 O LEU A 5 6.527 15.410 -12.799 1.00 0.00 O ATOM 53 CB LEU A 5 3.753 15.101 -12.557 1.00 0.00 C ATOM 54 CG LEU A 5 4.043 14.425 -13.901 1.00 0.00 C ATOM 55 CD1 LEU A 5 3.692 12.947 -13.845 1.00 0.00 C ATOM 56 CD2 LEU A 5 3.279 15.118 -15.019 1.00 0.00 C ATOM 0 H LEU A 5 4.047 14.394 -9.450 1.00 0.00 H new ATOM 0 HA LEU A 5 4.771 13.625 -11.380 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.731 14.862 -12.262 1.00 0.00 H new ATOM 0 HB3 LEU A 5 3.801 16.181 -12.694 1.00 0.00 H new ATOM 0 HG LEU A 5 5.110 14.512 -14.108 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.905 12.486 -14.809 1.00 0.00 H new ATOM 0 HD12 LEU A 5 4.286 12.461 -13.071 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.633 12.833 -13.615 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.496 14.626 -15.967 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.209 15.062 -14.818 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.584 16.163 -15.075 1.00 0.00 H new ATOM 68 N ALA A 6 6.810 15.604 -10.572 1.00 0.00 N ATOM 69 CA ALA A 6 8.170 16.129 -10.691 1.00 0.00 C ATOM 70 C ALA A 6 9.007 15.132 -11.476 1.00 0.00 C ATOM 71 O ALA A 6 9.670 15.472 -12.457 1.00 0.00 O ATOM 72 CB ALA A 6 8.769 16.381 -9.315 1.00 0.00 C ATOM 0 H ALA A 6 6.474 15.508 -9.614 1.00 0.00 H new ATOM 0 HA ALA A 6 8.154 17.083 -11.218 1.00 0.00 H new ATOM 0 HB1 ALA A 6 9.781 16.771 -9.425 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.157 17.106 -8.779 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.799 15.447 -8.755 1.00 0.00 H new ATOM 78 N SER A 7 8.901 13.886 -11.063 1.00 0.00 N ATOM 79 CA SER A 7 9.565 12.786 -11.727 1.00 0.00 C ATOM 80 C SER A 7 8.500 11.992 -12.465 1.00 0.00 C ATOM 81 O SER A 7 8.569 11.778 -13.674 1.00 0.00 O ATOM 82 CB SER A 7 10.270 11.919 -10.687 1.00 0.00 C ATOM 83 OG SER A 7 9.451 11.770 -9.533 1.00 0.00 O ATOM 0 H SER A 7 8.348 13.607 -10.252 1.00 0.00 H new ATOM 0 HA SER A 7 10.317 13.141 -12.432 1.00 0.00 H new ATOM 0 HB2 SER A 7 10.495 10.940 -11.111 1.00 0.00 H new ATOM 0 HB3 SER A 7 11.222 12.372 -10.410 1.00 0.00 H new ATOM 0 HG SER A 7 9.913 11.211 -8.874 1.00 0.00 H new ATOM 89 N LYS A 8 7.489 11.616 -11.698 1.00 0.00 N ATOM 90 CA LYS A 8 6.328 10.888 -12.180 1.00 0.00 C ATOM 91 C LYS A 8 5.330 10.772 -11.037 1.00 0.00 C ATOM 92 O LYS A 8 4.148 11.053 -11.197 1.00 0.00 O ATOM 93 CB LYS A 8 6.698 9.510 -12.754 1.00 0.00 C ATOM 94 CG LYS A 8 7.645 8.687 -11.896 1.00 0.00 C ATOM 95 CD LYS A 8 8.089 7.436 -12.636 1.00 0.00 C ATOM 96 CE LYS A 8 9.121 6.646 -11.851 1.00 0.00 C ATOM 97 NZ LYS A 8 9.612 5.472 -12.617 1.00 0.00 N ATOM 0 H LYS A 8 7.453 11.814 -10.698 1.00 0.00 H new ATOM 0 HA LYS A 8 5.880 11.438 -13.008 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.782 8.939 -12.906 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.152 9.652 -13.735 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.516 9.286 -11.629 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.152 8.409 -10.965 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.222 6.805 -12.833 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.506 7.716 -13.603 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.961 7.294 -11.599 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.684 6.310 -10.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 10.315 4.957 -12.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.814 4.842 -12.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.051 5.794 -13.503 1.00 0.00 H new ATOM 111 N TRP A 9 5.825 10.411 -9.861 1.00 0.00 N ATOM 112 CA TRP A 9 4.983 10.312 -8.677 1.00 0.00 C ATOM 113 C TRP A 9 5.695 10.921 -7.475 1.00 0.00 C ATOM 114 O TRP A 9 5.540 10.471 -6.339 1.00 0.00 O ATOM 115 CB TRP A 9 4.559 8.863 -8.407 1.00 0.00 C ATOM 116 CG TRP A 9 5.611 7.826 -8.681 1.00 0.00 C ATOM 117 CD1 TRP A 9 6.943 7.882 -8.376 1.00 0.00 C ATOM 118 CD2 TRP A 9 5.398 6.557 -9.309 1.00 0.00 C ATOM 119 NE1 TRP A 9 7.564 6.724 -8.775 1.00 0.00 N ATOM 120 CE2 TRP A 9 6.638 5.897 -9.352 1.00 0.00 C ATOM 121 CE3 TRP A 9 4.275 5.916 -9.840 1.00 0.00 C ATOM 122 CZ2 TRP A 9 6.787 4.628 -9.904 1.00 0.00 C ATOM 123 CZ3 TRP A 9 4.425 4.657 -10.386 1.00 0.00 C ATOM 124 CH2 TRP A 9 5.672 4.024 -10.414 1.00 0.00 C ATOM 0 H TRP A 9 6.806 10.182 -9.702 1.00 0.00 H new ATOM 0 HA TRP A 9 4.070 10.879 -8.857 1.00 0.00 H new ATOM 0 HB2 TRP A 9 4.252 8.780 -7.364 1.00 0.00 H new ATOM 0 HB3 TRP A 9 3.683 8.638 -9.016 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.434 8.714 -7.893 1.00 0.00 H new ATOM 0 HE1 TRP A 9 8.555 6.514 -8.660 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.308 6.397 -9.823 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 7.749 4.138 -9.928 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.564 4.152 -10.799 1.00 0.00 H new ATOM 0 HH2 TRP A 9 5.755 3.038 -10.847 1.00 0.00 H new ATOM 135 N ASN A 10 6.455 11.970 -7.768 1.00 0.00 N ATOM 136 CA ASN A 10 7.215 12.733 -6.780 1.00 0.00 C ATOM 137 C ASN A 10 8.085 11.841 -5.886 1.00 0.00 C ATOM 138 O ASN A 10 8.921 11.088 -6.386 1.00 0.00 O ATOM 139 CB ASN A 10 6.286 13.616 -5.940 1.00 0.00 C ATOM 140 CG ASN A 10 7.028 14.790 -5.326 1.00 0.00 C ATOM 141 OD1 ASN A 10 7.669 15.563 -6.032 1.00 0.00 O ATOM 142 ND2 ASN A 10 6.938 14.936 -4.015 1.00 0.00 N ATOM 0 H ASN A 10 6.564 12.323 -8.719 1.00 0.00 H new ATOM 0 HA ASN A 10 7.897 13.377 -7.335 1.00 0.00 H new ATOM 0 HB2 ASN A 10 5.473 13.986 -6.565 1.00 0.00 H new ATOM 0 HB3 ASN A 10 5.833 13.018 -5.149 1.00 0.00 H new ATOM 0 HD21 ASN A 10 7.412 15.713 -3.555 1.00 0.00 H new ATOM 0 HD22 ASN A 10 6.395 14.271 -3.464 1.00 0.00 H new ATOM 149 N TRP A 11 7.914 11.961 -4.570 1.00 0.00 N ATOM 150 CA TRP A 11 8.709 11.204 -3.611 1.00 0.00 C ATOM 151 C TRP A 11 8.464 9.691 -3.735 1.00 0.00 C ATOM 152 O TRP A 11 9.384 8.943 -4.053 1.00 0.00 O ATOM 153 CB TRP A 11 8.456 11.732 -2.178 1.00 0.00 C ATOM 154 CG TRP A 11 7.169 11.292 -1.528 1.00 0.00 C ATOM 155 CD1 TRP A 11 7.050 10.457 -0.453 1.00 0.00 C ATOM 156 CD2 TRP A 11 5.830 11.649 -1.905 1.00 0.00 C ATOM 157 NE1 TRP A 11 5.726 10.279 -0.138 1.00 0.00 N ATOM 158 CE2 TRP A 11 4.959 10.998 -1.014 1.00 0.00 C ATOM 159 CE3 TRP A 11 5.283 12.457 -2.905 1.00 0.00 C ATOM 160 CZ2 TRP A 11 3.574 11.128 -1.094 1.00 0.00 C ATOM 161 CZ3 TRP A 11 3.911 12.585 -2.984 1.00 0.00 C ATOM 162 CH2 TRP A 11 3.071 11.924 -2.083 1.00 0.00 C ATOM 0 H TRP A 11 7.226 12.581 -4.144 1.00 0.00 H new ATOM 0 HA TRP A 11 9.764 11.354 -3.839 1.00 0.00 H new ATOM 0 HB2 TRP A 11 9.286 11.417 -1.545 1.00 0.00 H new ATOM 0 HB3 TRP A 11 8.472 12.822 -2.206 1.00 0.00 H new ATOM 0 HD1 TRP A 11 7.877 10.003 0.072 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.371 9.704 0.626 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.923 12.973 -3.605 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 2.923 10.618 -0.400 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 3.479 13.206 -3.755 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.001 12.045 -2.171 1.00 0.00 H new ATOM 173 N ASN A 12 7.228 9.257 -3.518 1.00 0.00 N ATOM 174 CA ASN A 12 6.846 7.848 -3.630 1.00 0.00 C ATOM 175 C ASN A 12 7.755 6.905 -2.818 1.00 0.00 C ATOM 176 O ASN A 12 7.518 6.676 -1.629 1.00 0.00 O ATOM 177 CB ASN A 12 6.832 7.439 -5.097 1.00 0.00 C ATOM 178 CG ASN A 12 6.135 6.111 -5.320 1.00 0.00 C ATOM 179 OD1 ASN A 12 6.548 5.079 -4.805 1.00 0.00 O ATOM 180 ND2 ASN A 12 5.066 6.129 -6.090 1.00 0.00 N ATOM 0 H ASN A 12 6.457 9.872 -3.258 1.00 0.00 H new ATOM 0 HA ASN A 12 5.848 7.751 -3.203 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.332 8.211 -5.682 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.857 7.375 -5.463 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.555 5.266 -6.273 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.750 7.006 -6.503 1.00 0.00 H new ATOM 187 N HIS A 13 8.782 6.346 -3.474 1.00 0.00 N ATOM 188 CA HIS A 13 9.713 5.411 -2.849 1.00 0.00 C ATOM 189 C HIS A 13 10.570 6.085 -1.804 1.00 0.00 C ATOM 190 O HIS A 13 11.288 5.415 -1.063 1.00 0.00 O ATOM 191 CB HIS A 13 10.614 4.755 -3.904 1.00 0.00 C ATOM 192 CG HIS A 13 9.860 3.961 -4.920 1.00 0.00 C ATOM 193 ND1 HIS A 13 9.136 4.541 -5.932 1.00 0.00 N ATOM 194 CD2 HIS A 13 9.671 2.628 -5.041 1.00 0.00 C ATOM 195 CE1 HIS A 13 8.523 3.606 -6.625 1.00 0.00 C ATOM 196 NE2 HIS A 13 8.833 2.431 -6.109 1.00 0.00 N ATOM 0 H HIS A 13 8.986 6.534 -4.456 1.00 0.00 H new ATOM 0 HA HIS A 13 9.113 4.646 -2.357 1.00 0.00 H new ATOM 0 HB2 HIS A 13 11.188 5.530 -4.413 1.00 0.00 H new ATOM 0 HB3 HIS A 13 11.331 4.104 -3.404 1.00 0.00 H new ATOM 0 HD2 HIS A 13 10.100 1.861 -4.414 1.00 0.00 H new ATOM 0 HE1 HIS A 13 7.875 3.772 -7.473 1.00 0.00 H new ATOM 0 HE2 HIS A 13 8.504 1.527 -6.448 1.00 0.00 H new ATOM 205 N THR A 14 10.507 7.405 -1.759 1.00 0.00 N ATOM 206 CA THR A 14 11.294 8.161 -0.815 1.00 0.00 C ATOM 207 C THR A 14 11.070 7.674 0.620 1.00 0.00 C ATOM 208 O THR A 14 12.003 7.633 1.424 1.00 0.00 O ATOM 209 CB THR A 14 10.995 9.665 -0.907 1.00 0.00 C ATOM 210 OG1 THR A 14 11.223 10.116 -2.246 1.00 0.00 O ATOM 211 CG2 THR A 14 11.866 10.464 0.052 1.00 0.00 C ATOM 0 H THR A 14 9.916 7.971 -2.368 1.00 0.00 H new ATOM 0 HA THR A 14 12.339 7.999 -1.078 1.00 0.00 H new ATOM 0 HB THR A 14 9.952 9.821 -0.630 1.00 0.00 H new ATOM 0 HG1 THR A 14 11.346 11.088 -2.247 1.00 0.00 H new ATOM 0 HG21 THR A 14 11.629 11.524 -0.039 1.00 0.00 H new ATOM 0 HG22 THR A 14 11.677 10.136 1.074 1.00 0.00 H new ATOM 0 HG23 THR A 14 12.916 10.305 -0.192 1.00 0.00 H new ATOM 219 N LEU A 15 9.833 7.290 0.929 1.00 0.00 N ATOM 220 CA LEU A 15 9.501 6.798 2.262 1.00 0.00 C ATOM 221 C LEU A 15 8.146 6.095 2.280 1.00 0.00 C ATOM 222 O LEU A 15 7.948 5.136 3.026 1.00 0.00 O ATOM 223 CB LEU A 15 9.528 7.950 3.281 1.00 0.00 C ATOM 224 CG LEU A 15 8.614 9.143 2.973 1.00 0.00 C ATOM 225 CD1 LEU A 15 7.280 9.005 3.693 1.00 0.00 C ATOM 226 CD2 LEU A 15 9.295 10.447 3.357 1.00 0.00 C ATOM 0 H LEU A 15 9.049 7.310 0.277 1.00 0.00 H new ATOM 0 HA LEU A 15 10.256 6.063 2.543 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.254 7.551 4.258 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.552 8.314 3.361 1.00 0.00 H new ATOM 0 HG LEU A 15 8.420 9.155 1.900 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.650 9.863 3.459 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.784 8.091 3.368 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.450 8.963 4.769 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.633 11.283 3.132 1.00 0.00 H new ATOM 0 HD22 LEU A 15 9.520 10.439 4.423 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.220 10.554 2.791 1.00 0.00 H new ATOM 238 N CYS A 16 7.213 6.579 1.468 1.00 0.00 N ATOM 239 CA CYS A 16 5.875 6.007 1.413 1.00 0.00 C ATOM 240 C CYS A 16 5.899 4.592 0.832 1.00 0.00 C ATOM 241 O CYS A 16 5.381 3.654 1.438 1.00 0.00 O ATOM 242 CB CYS A 16 4.958 6.910 0.583 1.00 0.00 C ATOM 243 SG CYS A 16 3.180 6.735 0.949 1.00 0.00 S ATOM 0 H CYS A 16 7.360 7.368 0.838 1.00 0.00 H new ATOM 0 HA CYS A 16 5.489 5.941 2.430 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.248 7.948 0.747 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.120 6.696 -0.474 1.00 0.00 H new ATOM 248 N ALA A 17 6.511 4.440 -0.342 1.00 0.00 N ATOM 249 CA ALA A 17 6.591 3.135 -0.994 1.00 0.00 C ATOM 250 C ALA A 17 7.501 2.189 -0.230 1.00 0.00 C ATOM 251 O ALA A 17 7.370 0.970 -0.342 1.00 0.00 O ATOM 252 CB ALA A 17 7.063 3.271 -2.428 1.00 0.00 C ATOM 0 H ALA A 17 6.956 5.199 -0.858 1.00 0.00 H new ATOM 0 HA ALA A 17 5.586 2.712 -0.998 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.114 2.285 -2.890 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.364 3.896 -2.983 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.052 3.730 -2.444 1.00 0.00 H new ATOM 258 N ALA A 18 8.413 2.756 0.553 1.00 0.00 N ATOM 259 CA ALA A 18 9.341 1.963 1.349 1.00 0.00 C ATOM 260 C ALA A 18 8.572 1.034 2.277 1.00 0.00 C ATOM 261 O ALA A 18 8.978 -0.100 2.515 1.00 0.00 O ATOM 262 CB ALA A 18 10.270 2.869 2.140 1.00 0.00 C ATOM 0 H ALA A 18 8.529 3.764 0.653 1.00 0.00 H new ATOM 0 HA ALA A 18 9.950 1.356 0.679 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.957 2.261 2.729 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.838 3.496 1.453 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.682 3.501 2.806 1.00 0.00 H new ATOM 268 N HIS A 19 7.439 1.520 2.773 1.00 0.00 N ATOM 269 CA HIS A 19 6.580 0.736 3.653 1.00 0.00 C ATOM 270 C HIS A 19 6.045 -0.488 2.912 1.00 0.00 C ATOM 271 O HIS A 19 5.947 -1.579 3.474 1.00 0.00 O ATOM 272 CB HIS A 19 5.423 1.606 4.163 1.00 0.00 C ATOM 273 CG HIS A 19 4.405 0.865 4.979 1.00 0.00 C ATOM 274 ND1 HIS A 19 4.715 0.162 6.123 1.00 0.00 N ATOM 275 CD2 HIS A 19 3.069 0.729 4.812 1.00 0.00 C ATOM 276 CE1 HIS A 19 3.619 -0.373 6.620 1.00 0.00 C ATOM 277 NE2 HIS A 19 2.602 -0.044 5.845 1.00 0.00 N ATOM 0 H HIS A 19 7.093 2.460 2.579 1.00 0.00 H new ATOM 0 HA HIS A 19 7.162 0.393 4.508 1.00 0.00 H new ATOM 0 HB2 HIS A 19 5.832 2.418 4.764 1.00 0.00 H new ATOM 0 HB3 HIS A 19 4.924 2.063 3.309 1.00 0.00 H new ATOM 0 HD2 HIS A 19 2.479 1.151 4.012 1.00 0.00 H new ATOM 0 HE1 HIS A 19 3.562 -0.979 7.512 1.00 0.00 H new ATOM 0 HE2 HIS A 19 1.630 -0.319 5.990 1.00 0.00 H new ATOM 286 N CYS A 20 5.710 -0.298 1.643 1.00 0.00 N ATOM 287 CA CYS A 20 5.195 -1.377 0.816 1.00 0.00 C ATOM 288 C CYS A 20 6.309 -2.368 0.470 1.00 0.00 C ATOM 289 O CYS A 20 6.117 -3.585 0.537 1.00 0.00 O ATOM 290 CB CYS A 20 4.587 -0.812 -0.468 1.00 0.00 C ATOM 291 SG CYS A 20 3.348 0.504 -0.211 1.00 0.00 S ATOM 0 H CYS A 20 5.787 0.599 1.163 1.00 0.00 H new ATOM 0 HA CYS A 20 4.422 -1.902 1.377 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.390 -0.419 -1.092 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.122 -1.627 -1.023 1.00 0.00 H new ATOM 296 N ILE A 21 7.469 -1.837 0.100 1.00 0.00 N ATOM 297 CA ILE A 21 8.618 -2.662 -0.262 1.00 0.00 C ATOM 298 C ILE A 21 9.118 -3.462 0.940 1.00 0.00 C ATOM 299 O ILE A 21 9.511 -4.623 0.802 1.00 0.00 O ATOM 300 CB ILE A 21 9.769 -1.808 -0.842 1.00 0.00 C ATOM 301 CG1 ILE A 21 9.291 -1.071 -2.096 1.00 0.00 C ATOM 302 CG2 ILE A 21 10.979 -2.677 -1.162 1.00 0.00 C ATOM 303 CD1 ILE A 21 10.355 -0.213 -2.746 1.00 0.00 C ATOM 0 H ILE A 21 7.640 -0.833 0.042 1.00 0.00 H new ATOM 0 HA ILE A 21 8.285 -3.357 -1.033 1.00 0.00 H new ATOM 0 HB ILE A 21 10.069 -1.074 -0.094 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.934 -1.802 -2.822 1.00 0.00 H new ATOM 0 HG13 ILE A 21 8.441 -0.442 -1.834 1.00 0.00 H new ATOM 0 HG21 ILE A 21 11.776 -2.055 -1.569 1.00 0.00 H new ATOM 0 HG22 ILE A 21 11.328 -3.165 -0.252 1.00 0.00 H new ATOM 0 HG23 ILE A 21 10.700 -3.434 -1.895 1.00 0.00 H new ATOM 0 HD11 ILE A 21 9.940 0.276 -3.627 1.00 0.00 H new ATOM 0 HD12 ILE A 21 10.696 0.543 -2.038 1.00 0.00 H new ATOM 0 HD13 ILE A 21 11.197 -0.839 -3.041 1.00 0.00 H new ATOM 315 N ALA A 22 9.090 -2.838 2.118 1.00 0.00 N ATOM 316 CA ALA A 22 9.530 -3.487 3.349 1.00 0.00 C ATOM 317 C ALA A 22 8.794 -4.806 3.549 1.00 0.00 C ATOM 318 O ALA A 22 9.393 -5.812 3.933 1.00 0.00 O ATOM 319 CB ALA A 22 9.309 -2.571 4.545 1.00 0.00 C ATOM 0 H ALA A 22 8.765 -1.879 2.244 1.00 0.00 H new ATOM 0 HA ALA A 22 10.597 -3.694 3.265 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.643 -3.072 5.454 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.877 -1.651 4.408 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.249 -2.334 4.630 1.00 0.00 H new ATOM 325 N ARG A 23 7.497 -4.800 3.262 1.00 0.00 N ATOM 326 CA ARG A 23 6.686 -6.000 3.383 1.00 0.00 C ATOM 327 C ARG A 23 7.014 -6.971 2.252 1.00 0.00 C ATOM 328 O ARG A 23 7.872 -7.841 2.406 1.00 0.00 O ATOM 329 CB ARG A 23 5.195 -5.657 3.371 1.00 0.00 C ATOM 330 CG ARG A 23 4.723 -4.923 4.615 1.00 0.00 C ATOM 331 CD ARG A 23 3.231 -4.643 4.555 1.00 0.00 C ATOM 332 NE ARG A 23 2.743 -3.980 5.761 1.00 0.00 N ATOM 333 CZ ARG A 23 1.490 -3.562 5.926 1.00 0.00 C ATOM 334 NH1 ARG A 23 0.590 -3.747 4.968 1.00 0.00 N ATOM 335 NH2 ARG A 23 1.127 -2.965 7.052 1.00 0.00 N ATOM 0 H ARG A 23 6.987 -3.976 2.944 1.00 0.00 H new ATOM 0 HA ARG A 23 6.917 -6.474 4.337 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.980 -5.044 2.496 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.621 -6.578 3.264 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.949 -5.519 5.499 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.268 -3.984 4.715 1.00 0.00 H new ATOM 0 HD2 ARG A 23 3.015 -4.019 3.688 1.00 0.00 H new ATOM 0 HD3 ARG A 23 2.693 -5.581 4.415 1.00 0.00 H new ATOM 0 HE ARG A 23 3.403 -3.828 6.524 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.857 -4.212 4.100 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.369 -3.425 5.100 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.809 -2.824 7.797 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.166 -2.647 7.173 1.00 0.00 H new ATOM 349 N ARG A 24 6.344 -6.807 1.112 1.00 0.00 N ATOM 350 CA ARG A 24 6.578 -7.670 -0.045 1.00 0.00 C ATOM 351 C ARG A 24 5.823 -7.164 -1.273 1.00 0.00 C ATOM 352 O ARG A 24 5.333 -7.950 -2.086 1.00 0.00 O ATOM 353 CB ARG A 24 6.156 -9.110 0.266 1.00 0.00 C ATOM 354 CG ARG A 24 4.689 -9.254 0.644 1.00 0.00 C ATOM 355 CD ARG A 24 4.336 -10.702 0.925 1.00 0.00 C ATOM 356 NE ARG A 24 4.663 -11.573 -0.202 1.00 0.00 N ATOM 357 CZ ARG A 24 4.488 -12.890 -0.199 1.00 0.00 C ATOM 358 NH1 ARG A 24 3.990 -13.495 0.872 1.00 0.00 N ATOM 359 NH2 ARG A 24 4.819 -13.602 -1.269 1.00 0.00 N ATOM 0 H ARG A 24 5.637 -6.087 0.965 1.00 0.00 H new ATOM 0 HA ARG A 24 7.646 -7.649 -0.264 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.360 -9.734 -0.604 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.770 -9.490 1.082 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.476 -8.647 1.524 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.063 -8.874 -0.164 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.871 -11.040 1.812 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.272 -10.779 1.146 1.00 0.00 H new ATOM 0 HE ARG A 24 5.049 -11.143 -1.043 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.740 -12.949 1.696 1.00 0.00 H new ATOM 0 HH12 ARG A 24 3.857 -14.506 0.871 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.207 -13.138 -2.090 1.00 0.00 H new ATOM 0 HH22 ARG A 24 4.686 -14.613 -1.270 1.00 0.00 H new ATOM 373 N TYR A 25 5.741 -5.852 -1.414 1.00 0.00 N ATOM 374 CA TYR A 25 5.058 -5.259 -2.555 1.00 0.00 C ATOM 375 C TYR A 25 6.073 -4.629 -3.496 1.00 0.00 C ATOM 376 O TYR A 25 7.253 -4.519 -3.159 1.00 0.00 O ATOM 377 CB TYR A 25 4.047 -4.198 -2.106 1.00 0.00 C ATOM 378 CG TYR A 25 3.025 -4.686 -1.101 1.00 0.00 C ATOM 379 CD1 TYR A 25 3.333 -4.762 0.250 1.00 0.00 C ATOM 380 CD2 TYR A 25 1.746 -5.047 -1.501 1.00 0.00 C ATOM 381 CE1 TYR A 25 2.401 -5.189 1.172 1.00 0.00 C ATOM 382 CE2 TYR A 25 0.805 -5.472 -0.582 1.00 0.00 C ATOM 383 CZ TYR A 25 1.140 -5.542 0.753 1.00 0.00 C ATOM 384 OH TYR A 25 0.209 -5.963 1.674 1.00 0.00 O ATOM 0 H TYR A 25 6.136 -5.179 -0.757 1.00 0.00 H new ATOM 0 HA TYR A 25 4.518 -6.051 -3.074 1.00 0.00 H new ATOM 0 HB2 TYR A 25 4.590 -3.358 -1.673 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.522 -3.820 -2.984 1.00 0.00 H new ATOM 0 HD1 TYR A 25 4.321 -4.482 0.585 1.00 0.00 H new ATOM 0 HD2 TYR A 25 1.482 -4.995 -2.547 1.00 0.00 H new ATOM 0 HE1 TYR A 25 2.660 -5.246 2.219 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.187 -5.748 -0.908 1.00 0.00 H new ATOM 0 HH TYR A 25 -0.632 -6.174 1.216 1.00 0.00 H new ATOM 394 N ARG A 26 5.610 -4.194 -4.660 1.00 0.00 N ATOM 395 CA ARG A 26 6.480 -3.542 -5.630 1.00 0.00 C ATOM 396 C ARG A 26 6.840 -2.168 -5.106 1.00 0.00 C ATOM 397 O ARG A 26 7.990 -1.730 -5.151 1.00 0.00 O ATOM 398 CB ARG A 26 5.786 -3.403 -6.990 1.00 0.00 C ATOM 399 CG ARG A 26 6.585 -2.585 -7.994 1.00 0.00 C ATOM 400 CD ARG A 26 5.732 -2.124 -9.167 1.00 0.00 C ATOM 401 NE ARG A 26 5.209 -3.246 -9.951 1.00 0.00 N ATOM 402 CZ ARG A 26 4.592 -3.111 -11.126 1.00 0.00 C ATOM 403 NH1 ARG A 26 4.429 -1.908 -11.662 1.00 0.00 N ATOM 404 NH2 ARG A 26 4.136 -4.175 -11.773 1.00 0.00 N ATOM 0 H ARG A 26 4.638 -4.281 -4.956 1.00 0.00 H new ATOM 0 HA ARG A 26 7.375 -4.149 -5.768 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.607 -4.396 -7.402 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.811 -2.937 -6.846 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.013 -1.716 -7.494 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.418 -3.181 -8.365 1.00 0.00 H new ATOM 0 HD2 ARG A 26 4.901 -1.525 -8.795 1.00 0.00 H new ATOM 0 HD3 ARG A 26 6.326 -1.478 -9.813 1.00 0.00 H new ATOM 0 HE ARG A 26 5.324 -4.187 -9.576 1.00 0.00 H new ATOM 0 HH11 ARG A 26 4.776 -1.082 -11.175 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.957 -1.810 -12.561 1.00 0.00 H new ATOM 0 HH21 ARG A 26 4.256 -5.105 -11.373 1.00 0.00 H new ATOM 0 HH22 ARG A 26 3.665 -4.063 -12.671 1.00 0.00 H new ATOM 418 N GLY A 27 5.822 -1.509 -4.604 1.00 0.00 N ATOM 419 CA GLY A 27 5.958 -0.193 -4.055 1.00 0.00 C ATOM 420 C GLY A 27 4.596 0.387 -3.796 1.00 0.00 C ATOM 421 O GLY A 27 3.706 -0.319 -3.316 1.00 0.00 O ATOM 0 H GLY A 27 4.872 -1.879 -4.568 1.00 0.00 H new ATOM 0 HA2 GLY A 27 6.530 -0.232 -3.128 1.00 0.00 H new ATOM 0 HA3 GLY A 27 6.511 0.445 -4.745 1.00 0.00 H new ATOM 425 N GLY A 28 4.414 1.640 -4.139 1.00 0.00 N ATOM 426 CA GLY A 28 3.133 2.264 -3.947 1.00 0.00 C ATOM 427 C GLY A 28 2.926 3.406 -4.900 1.00 0.00 C ATOM 428 O GLY A 28 3.360 4.523 -4.631 1.00 0.00 O ATOM 0 H GLY A 28 5.130 2.240 -4.548 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.343 1.526 -4.086 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.054 2.626 -2.922 1.00 0.00 H new ATOM 432 N TYR A 29 2.265 3.132 -6.018 1.00 0.00 N ATOM 433 CA TYR A 29 2.012 4.164 -7.007 1.00 0.00 C ATOM 434 C TYR A 29 1.180 5.278 -6.370 1.00 0.00 C ATOM 435 O TYR A 29 0.218 5.011 -5.649 1.00 0.00 O ATOM 436 CB TYR A 29 1.323 3.584 -8.253 1.00 0.00 C ATOM 437 CG TYR A 29 -0.098 3.103 -8.048 1.00 0.00 C ATOM 438 CD1 TYR A 29 -0.362 1.800 -7.650 1.00 0.00 C ATOM 439 CD2 TYR A 29 -1.177 3.953 -8.264 1.00 0.00 C ATOM 440 CE1 TYR A 29 -1.657 1.357 -7.473 1.00 0.00 C ATOM 441 CE2 TYR A 29 -2.475 3.516 -8.091 1.00 0.00 C ATOM 442 CZ TYR A 29 -2.711 2.218 -7.696 1.00 0.00 C ATOM 443 OH TYR A 29 -4.007 1.779 -7.528 1.00 0.00 O ATOM 0 H TYR A 29 1.898 2.211 -6.258 1.00 0.00 H new ATOM 0 HA TYR A 29 2.962 4.582 -7.341 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.321 4.345 -9.033 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.920 2.750 -8.622 1.00 0.00 H new ATOM 0 HD1 TYR A 29 0.460 1.121 -7.476 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.997 4.972 -8.572 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.844 0.340 -7.161 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.302 4.189 -8.265 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.628 2.511 -7.725 1.00 0.00 H new ATOM 453 N CYS A 30 1.589 6.515 -6.593 1.00 0.00 N ATOM 454 CA CYS A 30 0.911 7.662 -6.003 1.00 0.00 C ATOM 455 C CYS A 30 -0.391 7.972 -6.730 1.00 0.00 C ATOM 456 O CYS A 30 -0.390 8.274 -7.928 1.00 0.00 O ATOM 457 CB CYS A 30 1.843 8.873 -6.028 1.00 0.00 C ATOM 458 SG CYS A 30 1.624 10.014 -4.631 1.00 0.00 S ATOM 0 H CYS A 30 2.389 6.754 -7.179 1.00 0.00 H new ATOM 0 HA CYS A 30 0.658 7.422 -4.970 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.875 8.522 -6.037 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.684 9.420 -6.957 1.00 0.00 H new ATOM 463 N ASN A 31 -1.496 7.900 -5.995 1.00 0.00 N ATOM 464 CA ASN A 31 -2.816 8.178 -6.552 1.00 0.00 C ATOM 465 C ASN A 31 -3.123 9.676 -6.509 1.00 0.00 C ATOM 466 O ASN A 31 -2.231 10.490 -6.276 1.00 0.00 O ATOM 467 CB ASN A 31 -3.902 7.383 -5.811 1.00 0.00 C ATOM 468 CG ASN A 31 -3.845 7.538 -4.300 1.00 0.00 C ATOM 469 OD1 ASN A 31 -3.822 8.648 -3.772 1.00 0.00 O ATOM 470 ND2 ASN A 31 -3.837 6.419 -3.594 1.00 0.00 N ATOM 0 H ASN A 31 -1.503 7.650 -5.006 1.00 0.00 H new ATOM 0 HA ASN A 31 -2.812 7.861 -7.595 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.881 7.706 -6.164 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -3.804 6.327 -6.064 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -3.811 6.459 -2.575 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -3.857 5.516 -4.069 1.00 0.00 H new ATOM 477 N SER A 32 -4.380 10.036 -6.741 1.00 0.00 N ATOM 478 CA SER A 32 -4.799 11.435 -6.742 1.00 0.00 C ATOM 479 C SER A 32 -4.779 12.031 -5.334 1.00 0.00 C ATOM 480 O SER A 32 -4.596 13.238 -5.165 1.00 0.00 O ATOM 481 CB SER A 32 -6.200 11.560 -7.352 1.00 0.00 C ATOM 482 OG SER A 32 -6.609 12.916 -7.461 1.00 0.00 O ATOM 0 H SER A 32 -5.132 9.374 -6.932 1.00 0.00 H new ATOM 0 HA SER A 32 -4.089 11.998 -7.348 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.209 11.097 -8.339 1.00 0.00 H new ATOM 0 HB3 SER A 32 -6.914 11.013 -6.737 1.00 0.00 H new ATOM 0 HG SER A 32 -7.505 12.957 -7.855 1.00 0.00 H new ATOM 488 N LYS A 33 -4.975 11.189 -4.327 1.00 0.00 N ATOM 489 CA LYS A 33 -4.988 11.643 -2.939 1.00 0.00 C ATOM 490 C LYS A 33 -3.574 11.740 -2.367 1.00 0.00 C ATOM 491 O LYS A 33 -3.398 11.929 -1.160 1.00 0.00 O ATOM 492 CB LYS A 33 -5.842 10.710 -2.069 1.00 0.00 C ATOM 493 CG LYS A 33 -7.347 10.869 -2.268 1.00 0.00 C ATOM 494 CD LYS A 33 -7.801 10.388 -3.639 1.00 0.00 C ATOM 495 CE LYS A 33 -9.296 10.583 -3.835 1.00 0.00 C ATOM 496 NZ LYS A 33 -10.091 9.776 -2.875 1.00 0.00 N ATOM 0 H LYS A 33 -5.127 10.187 -4.444 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.428 12.640 -2.928 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.566 9.678 -2.284 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -5.605 10.891 -1.021 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -7.875 10.309 -1.496 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -7.619 11.917 -2.144 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -7.258 10.930 -4.413 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -7.553 9.333 -3.755 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -9.543 11.638 -3.714 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -9.568 10.306 -4.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -11.092 9.789 -3.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -9.744 8.796 -2.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -9.995 10.178 -1.921 1.00 0.00 H new ATOM 510 N ALA A 34 -2.577 11.619 -3.244 1.00 0.00 N ATOM 511 CA ALA A 34 -1.171 11.696 -2.857 1.00 0.00 C ATOM 512 C ALA A 34 -0.809 10.610 -1.846 1.00 0.00 C ATOM 513 O ALA A 34 -0.087 10.855 -0.874 1.00 0.00 O ATOM 514 CB ALA A 34 -0.836 13.080 -2.316 1.00 0.00 C ATOM 0 H ALA A 34 -2.723 11.465 -4.242 1.00 0.00 H new ATOM 0 HA ALA A 34 -0.570 11.524 -3.750 1.00 0.00 H new ATOM 0 HB1 ALA A 34 0.216 13.115 -2.034 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -1.031 13.828 -3.084 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -1.453 13.288 -1.442 1.00 0.00 H new ATOM 520 N VAL A 35 -1.313 9.407 -2.087 1.00 0.00 N ATOM 521 CA VAL A 35 -1.053 8.270 -1.218 1.00 0.00 C ATOM 522 C VAL A 35 -0.441 7.128 -2.023 1.00 0.00 C ATOM 523 O VAL A 35 -0.857 6.867 -3.153 1.00 0.00 O ATOM 524 CB VAL A 35 -2.347 7.772 -0.528 1.00 0.00 C ATOM 525 CG1 VAL A 35 -2.055 6.610 0.411 1.00 0.00 C ATOM 526 CG2 VAL A 35 -3.027 8.904 0.226 1.00 0.00 C ATOM 0 H VAL A 35 -1.910 9.194 -2.886 1.00 0.00 H new ATOM 0 HA VAL A 35 -0.357 8.598 -0.446 1.00 0.00 H new ATOM 0 HB VAL A 35 -3.024 7.419 -1.306 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -2.981 6.281 0.882 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -1.622 5.785 -0.155 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -1.352 6.931 1.180 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -3.934 8.531 0.703 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.350 9.292 0.987 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -3.285 9.702 -0.471 1.00 0.00 H new ATOM 536 N CYS A 36 0.542 6.454 -1.445 1.00 0.00 N ATOM 537 CA CYS A 36 1.195 5.340 -2.116 1.00 0.00 C ATOM 538 C CYS A 36 0.384 4.060 -1.921 1.00 0.00 C ATOM 539 O CYS A 36 0.146 3.624 -0.791 1.00 0.00 O ATOM 540 CB CYS A 36 2.618 5.166 -1.577 1.00 0.00 C ATOM 541 SG CYS A 36 2.706 4.905 0.223 1.00 0.00 S ATOM 0 H CYS A 36 0.905 6.659 -0.514 1.00 0.00 H new ATOM 0 HA CYS A 36 1.252 5.551 -3.184 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.084 4.318 -2.079 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.203 6.049 -1.834 1.00 0.00 H new ATOM 546 N VAL A 37 -0.059 3.471 -3.020 1.00 0.00 N ATOM 547 CA VAL A 37 -0.856 2.253 -2.961 1.00 0.00 C ATOM 548 C VAL A 37 0.032 1.012 -2.960 1.00 0.00 C ATOM 549 O VAL A 37 0.631 0.673 -3.982 1.00 0.00 O ATOM 550 CB VAL A 37 -1.830 2.171 -4.153 1.00 0.00 C ATOM 551 CG1 VAL A 37 -2.782 0.997 -3.998 1.00 0.00 C ATOM 552 CG2 VAL A 37 -2.598 3.473 -4.307 1.00 0.00 C ATOM 0 H VAL A 37 0.119 3.815 -3.964 1.00 0.00 H new ATOM 0 HA VAL A 37 -1.424 2.288 -2.032 1.00 0.00 H new ATOM 0 HB VAL A 37 -1.245 2.010 -5.058 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -3.458 0.962 -4.852 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -2.211 0.070 -3.949 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -3.360 1.116 -3.082 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -3.280 3.395 -5.154 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -3.168 3.669 -3.399 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -1.898 4.290 -4.479 1.00 0.00 H new ATOM 562 N CYS A 38 0.103 0.331 -1.821 1.00 0.00 N ATOM 563 CA CYS A 38 0.909 -0.880 -1.706 1.00 0.00 C ATOM 564 C CYS A 38 0.361 -1.974 -2.603 1.00 0.00 C ATOM 565 O CYS A 38 -0.771 -2.431 -2.423 1.00 0.00 O ATOM 566 CB CYS A 38 0.944 -1.390 -0.259 1.00 0.00 C ATOM 567 SG CYS A 38 1.904 -0.371 0.913 1.00 0.00 S ATOM 0 H CYS A 38 -0.386 0.596 -0.966 1.00 0.00 H new ATOM 0 HA CYS A 38 1.922 -0.626 -2.016 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -0.080 -1.464 0.106 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.357 -2.399 -0.258 1.00 0.00 H new ATOM 572 N ARG A 39 1.171 -2.401 -3.559 1.00 0.00 N ATOM 573 CA ARG A 39 0.779 -3.452 -4.474 1.00 0.00 C ATOM 574 C ARG A 39 1.990 -3.950 -5.239 1.00 0.00 C ATOM 575 O ARG A 39 2.922 -3.190 -5.513 1.00 0.00 O ATOM 576 CB ARG A 39 -0.286 -2.968 -5.465 1.00 0.00 C ATOM 577 CG ARG A 39 0.235 -1.982 -6.492 1.00 0.00 C ATOM 578 CD ARG A 39 -0.429 -2.191 -7.845 1.00 0.00 C ATOM 579 NE ARG A 39 0.096 -1.280 -8.861 1.00 0.00 N ATOM 580 CZ ARG A 39 1.342 -1.323 -9.341 1.00 0.00 C ATOM 581 NH1 ARG A 39 2.144 -2.344 -9.045 1.00 0.00 N ATOM 582 NH2 ARG A 39 1.765 -0.372 -10.165 1.00 0.00 N ATOM 0 H ARG A 39 2.108 -2.031 -3.719 1.00 0.00 H new ATOM 0 HA ARG A 39 0.353 -4.263 -3.884 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -0.705 -3.831 -5.983 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -1.101 -2.503 -4.910 1.00 0.00 H new ATOM 0 HG2 ARG A 39 0.052 -0.964 -6.148 1.00 0.00 H new ATOM 0 HG3 ARG A 39 1.314 -2.095 -6.593 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -0.276 -3.221 -8.168 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.505 -2.044 -7.747 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.531 -0.564 -9.228 1.00 0.00 H new ATOM 0 HH11 ARG A 39 1.808 -3.100 -8.448 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.094 -2.370 -9.415 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.139 0.389 -10.430 1.00 0.00 H new ATOM 0 HH22 ARG A 39 2.716 -0.402 -10.533 1.00 0.00 H new ATOM 596 N ASN A 40 1.970 -5.221 -5.581 1.00 0.00 N ATOM 597 CA ASN A 40 3.059 -5.821 -6.334 1.00 0.00 C ATOM 598 C ASN A 40 2.893 -5.496 -7.812 1.00 0.00 C ATOM 599 O ASN A 40 3.817 -5.783 -8.596 1.00 0.00 O ATOM 600 CB ASN A 40 3.129 -7.339 -6.111 1.00 0.00 C ATOM 601 CG ASN A 40 1.952 -8.106 -6.693 1.00 0.00 C ATOM 602 OD1 ASN A 40 1.704 -8.082 -7.897 1.00 0.00 O ATOM 603 ND2 ASN A 40 1.233 -8.814 -5.838 1.00 0.00 N ATOM 604 OXT ASN A 40 1.833 -4.937 -8.178 1.00 0.00 O ATOM 0 H ASN A 40 1.211 -5.863 -5.350 1.00 0.00 H new ATOM 0 HA ASN A 40 4.000 -5.402 -5.978 1.00 0.00 H new ATOM 0 HB2 ASN A 40 4.050 -7.718 -6.553 1.00 0.00 H new ATOM 0 HB3 ASN A 40 3.184 -7.536 -5.040 1.00 0.00 H new ATOM 0 HD21 ASN A 40 0.442 -9.365 -6.171 1.00 0.00 H new ATOM 0 HD22 ASN A 40 1.470 -8.809 -4.846 1.00 0.00 H new