USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 341 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 Single : A 1 ALA N :NH3+ 177:sc= -0.141 (180deg=-0.148) USER MOD Single : A 3 ASN : amide:sc= -1.16 K(o=-1.2,f=-1.9!) USER MOD Single : A 4 LYS NZ :NH3+ 131:sc= -0.499 (180deg=-1.13) USER MOD Single : A 7 ASN : amide:sc= -4.2! K(o=-4.2!,f=-0.33) USER MOD Single : A 8 SER OG : rot 180:sc= 0.0547 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.483 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -29:sc=-0.000112 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.102) USER MOD Single : A 40 LYS NZ :NH3+ -168:sc= -0.312 (180deg=-0.863) USER MOD Single : A 42 GLN : amide:sc= -3.48! C(o=-3.5!,f=-2.4!) USER MOD Single : A 46 HIS : no HD1:sc= -1.34! C(o=-1.3!,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 11.806 -20.273 6.541 1.00 0.00 N ATOM 2 CA ALA A 1 11.850 -19.893 5.101 1.00 0.00 C ATOM 3 C ALA A 1 10.752 -18.876 4.812 1.00 0.00 C ATOM 4 O ALA A 1 10.615 -18.401 3.684 1.00 0.00 O ATOM 5 CB ALA A 1 11.646 -21.142 4.241 1.00 0.00 C ATOM 0 H1 ALA A 1 12.521 -21.004 6.729 1.00 0.00 H new ATOM 0 H2 ALA A 1 12.004 -19.437 7.127 1.00 0.00 H new ATOM 0 H3 ALA A 1 10.863 -20.644 6.774 1.00 0.00 H new ATOM 0 HA ALA A 1 12.818 -19.450 4.866 1.00 0.00 H new ATOM 0 HB1 ALA A 1 11.678 -20.867 3.187 1.00 0.00 H new ATOM 0 HB2 ALA A 1 12.436 -21.862 4.452 1.00 0.00 H new ATOM 0 HB3 ALA A 1 10.678 -21.588 4.471 1.00 0.00 H new ATOM 10 N ASP A 2 9.975 -18.545 5.837 1.00 0.00 N ATOM 11 CA ASP A 2 8.891 -17.581 5.682 1.00 0.00 C ATOM 12 C ASP A 2 9.336 -16.199 6.149 1.00 0.00 C ATOM 13 O ASP A 2 8.909 -15.721 7.199 1.00 0.00 O ATOM 14 CB ASP A 2 7.673 -18.028 6.492 1.00 0.00 C ATOM 15 CG ASP A 2 8.125 -18.703 7.783 1.00 0.00 C ATOM 16 OD1 ASP A 2 8.499 -17.992 8.700 1.00 0.00 O ATOM 17 OD2 ASP A 2 8.090 -19.922 7.834 1.00 0.00 O ATOM 0 H ASP A 2 10.074 -18.926 6.778 1.00 0.00 H new ATOM 0 HA ASP A 2 8.624 -17.528 4.627 1.00 0.00 H new ATOM 0 HB2 ASP A 2 7.044 -17.168 6.722 1.00 0.00 H new ATOM 0 HB3 ASP A 2 7.068 -18.718 5.904 1.00 0.00 H new ATOM 22 N ASN A 3 10.197 -15.562 5.360 1.00 0.00 N ATOM 23 CA ASN A 3 10.694 -14.234 5.703 1.00 0.00 C ATOM 24 C ASN A 3 11.677 -13.738 4.647 1.00 0.00 C ATOM 25 O ASN A 3 12.889 -13.913 4.782 1.00 0.00 O ATOM 26 CB ASN A 3 11.386 -14.275 7.067 1.00 0.00 C ATOM 27 CG ASN A 3 12.080 -15.620 7.259 1.00 0.00 C ATOM 28 OD1 ASN A 3 11.509 -16.534 7.854 1.00 0.00 O ATOM 29 ND2 ASN A 3 13.284 -15.795 6.789 1.00 0.00 N ATOM 0 H ASN A 3 10.562 -15.940 4.486 1.00 0.00 H new ATOM 0 HA ASN A 3 9.847 -13.549 5.743 1.00 0.00 H new ATOM 0 HB2 ASN A 3 12.114 -13.467 7.139 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.655 -14.117 7.860 1.00 0.00 H new ATOM 0 HD21 ASN A 3 13.755 -16.691 6.914 1.00 0.00 H new ATOM 0 HD22 ASN A 3 13.755 -15.036 6.296 1.00 0.00 H new ATOM 36 N LYS A 4 11.149 -13.124 3.593 1.00 0.00 N ATOM 37 CA LYS A 4 11.993 -12.615 2.518 1.00 0.00 C ATOM 38 C LYS A 4 11.361 -11.376 1.879 1.00 0.00 C ATOM 39 O LYS A 4 10.920 -10.465 2.579 1.00 0.00 O ATOM 40 CB LYS A 4 12.193 -13.715 1.469 1.00 0.00 C ATOM 41 CG LYS A 4 10.832 -14.260 1.027 1.00 0.00 C ATOM 42 CD LYS A 4 11.024 -15.280 -0.097 1.00 0.00 C ATOM 43 CE LYS A 4 9.670 -15.597 -0.735 1.00 0.00 C ATOM 44 NZ LYS A 4 9.082 -14.352 -1.304 1.00 0.00 N ATOM 0 H LYS A 4 10.150 -12.968 3.461 1.00 0.00 H new ATOM 0 HA LYS A 4 12.961 -12.326 2.928 1.00 0.00 H new ATOM 0 HB2 LYS A 4 12.733 -13.318 0.610 1.00 0.00 H new ATOM 0 HB3 LYS A 4 12.801 -14.520 1.883 1.00 0.00 H new ATOM 0 HG2 LYS A 4 10.325 -14.727 1.872 1.00 0.00 H new ATOM 0 HG3 LYS A 4 10.196 -13.443 0.685 1.00 0.00 H new ATOM 0 HD2 LYS A 4 11.708 -14.885 -0.848 1.00 0.00 H new ATOM 0 HD3 LYS A 4 11.474 -16.191 0.297 1.00 0.00 H new ATOM 0 HE2 LYS A 4 9.792 -16.345 -1.519 1.00 0.00 H new ATOM 0 HE3 LYS A 4 8.997 -16.022 0.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 8.767 -14.531 -2.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.269 -14.056 -0.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.799 -13.598 -1.305 1.00 0.00 H new ATOM 58 N CYS A 5 11.317 -11.350 0.550 1.00 0.00 N ATOM 59 CA CYS A 5 10.731 -10.220 -0.165 1.00 0.00 C ATOM 60 C CYS A 5 9.212 -10.222 -0.016 1.00 0.00 C ATOM 61 O CYS A 5 8.504 -9.557 -0.771 1.00 0.00 O ATOM 62 CB CYS A 5 11.098 -10.288 -1.654 1.00 0.00 C ATOM 63 SG CYS A 5 12.203 -11.692 -1.952 1.00 0.00 S ATOM 0 H CYS A 5 11.677 -12.092 -0.050 1.00 0.00 H new ATOM 0 HA CYS A 5 11.129 -9.301 0.264 1.00 0.00 H new ATOM 0 HB2 CYS A 5 10.195 -10.390 -2.256 1.00 0.00 H new ATOM 0 HB3 CYS A 5 11.582 -9.361 -1.961 1.00 0.00 H new ATOM 68 N GLU A 6 8.717 -10.974 0.964 1.00 0.00 N ATOM 69 CA GLU A 6 7.282 -11.053 1.202 1.00 0.00 C ATOM 70 C GLU A 6 6.881 -10.145 2.359 1.00 0.00 C ATOM 71 O GLU A 6 5.694 -9.935 2.615 1.00 0.00 O ATOM 72 CB GLU A 6 6.882 -12.497 1.519 1.00 0.00 C ATOM 73 CG GLU A 6 7.368 -12.870 2.922 1.00 0.00 C ATOM 74 CD GLU A 6 7.323 -14.384 3.102 1.00 0.00 C ATOM 75 OE1 GLU A 6 6.535 -15.020 2.421 1.00 0.00 O ATOM 76 OE2 GLU A 6 8.077 -14.885 3.919 1.00 0.00 O ATOM 0 H GLU A 6 9.285 -11.533 1.601 1.00 0.00 H new ATOM 0 HA GLU A 6 6.765 -10.724 0.301 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.799 -12.607 1.457 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.313 -13.174 0.782 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.385 -12.507 3.072 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.743 -12.387 3.673 1.00 0.00 H new ATOM 83 N ASN A 7 7.877 -9.608 3.056 1.00 0.00 N ATOM 84 CA ASN A 7 7.615 -8.722 4.186 1.00 0.00 C ATOM 85 C ASN A 7 7.315 -7.306 3.703 1.00 0.00 C ATOM 86 O ASN A 7 6.320 -7.072 3.018 1.00 0.00 O ATOM 87 CB ASN A 7 8.824 -8.699 5.124 1.00 0.00 C ATOM 88 CG ASN A 7 9.012 -10.070 5.765 1.00 0.00 C ATOM 89 OD1 ASN A 7 9.760 -10.206 6.734 1.00 0.00 O ATOM 90 ND2 ASN A 7 8.376 -11.101 5.281 1.00 0.00 N ATOM 0 H ASN A 7 8.865 -9.768 2.861 1.00 0.00 H new ATOM 0 HA ASN A 7 6.745 -9.100 4.724 1.00 0.00 H new ATOM 0 HB2 ASN A 7 9.720 -8.422 4.569 1.00 0.00 H new ATOM 0 HB3 ASN A 7 8.681 -7.944 5.897 1.00 0.00 H new ATOM 0 HD21 ASN A 7 8.498 -12.021 5.705 1.00 0.00 H new ATOM 0 HD22 ASN A 7 7.757 -10.988 4.479 1.00 0.00 H new ATOM 97 N SER A 8 8.182 -6.367 4.065 1.00 0.00 N ATOM 98 CA SER A 8 8.001 -4.976 3.665 1.00 0.00 C ATOM 99 C SER A 8 8.510 -4.759 2.244 1.00 0.00 C ATOM 100 O SER A 8 9.522 -5.332 1.844 1.00 0.00 O ATOM 101 CB SER A 8 8.755 -4.054 4.623 1.00 0.00 C ATOM 102 OG SER A 8 9.052 -4.764 5.819 1.00 0.00 O ATOM 0 H SER A 8 9.012 -6.542 4.631 1.00 0.00 H new ATOM 0 HA SER A 8 6.937 -4.743 3.700 1.00 0.00 H new ATOM 0 HB2 SER A 8 9.675 -3.701 4.158 1.00 0.00 H new ATOM 0 HB3 SER A 8 8.153 -3.174 4.848 1.00 0.00 H new ATOM 0 HG SER A 8 9.537 -4.177 6.436 1.00 0.00 H new ATOM 108 N LEU A 9 7.799 -3.930 1.489 1.00 0.00 N ATOM 109 CA LEU A 9 8.187 -3.644 0.113 1.00 0.00 C ATOM 110 C LEU A 9 9.617 -3.118 0.057 1.00 0.00 C ATOM 111 O LEU A 9 10.333 -3.338 -0.919 1.00 0.00 O ATOM 112 CB LEU A 9 7.237 -2.607 -0.491 1.00 0.00 C ATOM 113 CG LEU A 9 5.794 -3.103 -0.375 1.00 0.00 C ATOM 114 CD1 LEU A 9 4.840 -2.033 -0.909 1.00 0.00 C ATOM 115 CD2 LEU A 9 5.620 -4.391 -1.187 1.00 0.00 C ATOM 0 H LEU A 9 6.957 -3.447 1.803 1.00 0.00 H new ATOM 0 HA LEU A 9 8.130 -4.569 -0.461 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.347 -1.654 0.026 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.490 -2.433 -1.537 1.00 0.00 H new ATOM 0 HG LEU A 9 5.568 -3.304 0.672 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.813 -2.387 -0.826 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.957 -1.119 -0.327 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.070 -1.830 -1.955 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.591 -4.739 -1.101 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.850 -4.195 -2.234 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.295 -5.156 -0.804 1.00 0.00 H new ATOM 127 N ARG A 10 10.027 -2.421 1.110 1.00 0.00 N ATOM 128 CA ARG A 10 11.374 -1.869 1.166 1.00 0.00 C ATOM 129 C ARG A 10 12.412 -2.963 0.931 1.00 0.00 C ATOM 130 O ARG A 10 13.446 -2.726 0.308 1.00 0.00 O ATOM 131 CB ARG A 10 11.616 -1.218 2.529 1.00 0.00 C ATOM 132 CG ARG A 10 10.728 0.021 2.668 1.00 0.00 C ATOM 133 CD ARG A 10 11.128 0.797 3.923 1.00 0.00 C ATOM 134 NE ARG A 10 11.563 -0.123 4.968 1.00 0.00 N ATOM 135 CZ ARG A 10 10.684 -0.721 5.765 1.00 0.00 C ATOM 136 NH1 ARG A 10 9.408 -0.490 5.620 1.00 0.00 N ATOM 137 NH2 ARG A 10 11.097 -1.540 6.694 1.00 0.00 N ATOM 0 H ARG A 10 9.452 -2.226 1.929 1.00 0.00 H new ATOM 0 HA ARG A 10 11.471 -1.117 0.383 1.00 0.00 H new ATOM 0 HB2 ARG A 10 11.396 -1.927 3.327 1.00 0.00 H new ATOM 0 HB3 ARG A 10 12.665 -0.940 2.630 1.00 0.00 H new ATOM 0 HG2 ARG A 10 10.830 0.655 1.787 1.00 0.00 H new ATOM 0 HG3 ARG A 10 9.680 -0.274 2.729 1.00 0.00 H new ATOM 0 HD2 ARG A 10 11.930 1.496 3.687 1.00 0.00 H new ATOM 0 HD3 ARG A 10 10.284 1.389 4.278 1.00 0.00 H new ATOM 0 HE ARG A 10 12.558 -0.310 5.089 1.00 0.00 H new ATOM 0 HH11 ARG A 10 9.085 0.150 4.894 1.00 0.00 H new ATOM 0 HH12 ARG A 10 8.734 -0.949 6.232 1.00 0.00 H new ATOM 0 HH21 ARG A 10 12.094 -1.721 6.808 1.00 0.00 H new ATOM 0 HH22 ARG A 10 10.422 -1.999 7.306 1.00 0.00 H new ATOM 151 N ARG A 11 12.127 -4.159 1.435 1.00 0.00 N ATOM 152 CA ARG A 11 13.043 -5.282 1.277 1.00 0.00 C ATOM 153 C ARG A 11 13.163 -5.672 -0.191 1.00 0.00 C ATOM 154 O ARG A 11 14.266 -5.875 -0.702 1.00 0.00 O ATOM 155 CB ARG A 11 12.542 -6.481 2.086 1.00 0.00 C ATOM 156 CG ARG A 11 12.229 -6.036 3.517 1.00 0.00 C ATOM 157 CD ARG A 11 12.894 -6.995 4.506 1.00 0.00 C ATOM 158 NE ARG A 11 12.388 -8.350 4.315 1.00 0.00 N ATOM 159 CZ ARG A 11 12.886 -9.372 5.003 1.00 0.00 C ATOM 160 NH1 ARG A 11 13.843 -9.173 5.867 1.00 0.00 N ATOM 161 NH2 ARG A 11 12.417 -10.576 4.814 1.00 0.00 N ATOM 0 H ARG A 11 11.275 -4.375 1.953 1.00 0.00 H new ATOM 0 HA ARG A 11 14.025 -4.981 1.643 1.00 0.00 H new ATOM 0 HB2 ARG A 11 11.650 -6.900 1.621 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.296 -7.268 2.095 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.589 -5.020 3.680 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.151 -6.021 3.677 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.975 -6.980 4.367 1.00 0.00 H new ATOM 0 HD3 ARG A 11 12.700 -6.667 5.527 1.00 0.00 H new ATOM 0 HE ARG A 11 11.640 -8.516 3.642 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.209 -8.233 6.015 1.00 0.00 H new ATOM 0 HH12 ARG A 11 14.225 -9.958 6.395 1.00 0.00 H new ATOM 0 HH21 ARG A 11 11.669 -10.732 4.138 1.00 0.00 H new ATOM 0 HH22 ARG A 11 12.799 -11.361 5.342 1.00 0.00 H new ATOM 175 N GLU A 12 12.023 -5.776 -0.864 1.00 0.00 N ATOM 176 CA GLU A 12 12.009 -6.145 -2.276 1.00 0.00 C ATOM 177 C GLU A 12 12.689 -5.071 -3.116 1.00 0.00 C ATOM 178 O GLU A 12 13.334 -5.371 -4.119 1.00 0.00 O ATOM 179 CB GLU A 12 10.567 -6.329 -2.756 1.00 0.00 C ATOM 180 CG GLU A 12 10.563 -6.863 -4.192 1.00 0.00 C ATOM 181 CD GLU A 12 9.869 -5.869 -5.118 1.00 0.00 C ATOM 182 OE1 GLU A 12 10.516 -4.920 -5.530 1.00 0.00 O ATOM 183 OE2 GLU A 12 8.700 -6.073 -5.405 1.00 0.00 O ATOM 0 H GLU A 12 11.102 -5.611 -0.459 1.00 0.00 H new ATOM 0 HA GLU A 12 12.553 -7.082 -2.391 1.00 0.00 H new ATOM 0 HB2 GLU A 12 10.041 -7.022 -2.099 1.00 0.00 H new ATOM 0 HB3 GLU A 12 10.034 -5.379 -2.710 1.00 0.00 H new ATOM 0 HG2 GLU A 12 11.586 -7.032 -4.528 1.00 0.00 H new ATOM 0 HG3 GLU A 12 10.052 -7.825 -4.229 1.00 0.00 H new ATOM 190 N ILE A 13 12.540 -3.818 -2.701 1.00 0.00 N ATOM 191 CA ILE A 13 13.146 -2.712 -3.428 1.00 0.00 C ATOM 192 C ILE A 13 14.654 -2.720 -3.233 1.00 0.00 C ATOM 193 O ILE A 13 15.417 -2.563 -4.185 1.00 0.00 O ATOM 194 CB ILE A 13 12.567 -1.382 -2.936 1.00 0.00 C ATOM 195 CG1 ILE A 13 11.060 -1.348 -3.210 1.00 0.00 C ATOM 196 CG2 ILE A 13 13.240 -0.226 -3.677 1.00 0.00 C ATOM 197 CD1 ILE A 13 10.392 -0.309 -2.304 1.00 0.00 C ATOM 0 H ILE A 13 12.010 -3.546 -1.873 1.00 0.00 H new ATOM 0 HA ILE A 13 12.925 -2.827 -4.489 1.00 0.00 H new ATOM 0 HB ILE A 13 12.747 -1.284 -1.865 1.00 0.00 H new ATOM 0 HG12 ILE A 13 10.877 -1.103 -4.256 1.00 0.00 H new ATOM 0 HG13 ILE A 13 10.626 -2.332 -3.032 1.00 0.00 H new ATOM 0 HG21 ILE A 13 12.828 0.720 -3.326 1.00 0.00 H new ATOM 0 HG22 ILE A 13 14.313 -0.247 -3.486 1.00 0.00 H new ATOM 0 HG23 ILE A 13 13.060 -0.326 -4.747 1.00 0.00 H new ATOM 0 HD11 ILE A 13 9.320 -0.288 -2.502 1.00 0.00 H new ATOM 0 HD12 ILE A 13 10.563 -0.573 -1.260 1.00 0.00 H new ATOM 0 HD13 ILE A 13 10.817 0.675 -2.504 1.00 0.00 H new ATOM 209 N ALA A 14 15.071 -2.903 -1.991 1.00 0.00 N ATOM 210 CA ALA A 14 16.486 -2.933 -1.669 1.00 0.00 C ATOM 211 C ALA A 14 17.209 -3.968 -2.519 1.00 0.00 C ATOM 212 O ALA A 14 17.940 -3.628 -3.450 1.00 0.00 O ATOM 213 CB ALA A 14 16.666 -3.263 -0.199 1.00 0.00 C ATOM 0 H ALA A 14 14.451 -3.033 -1.192 1.00 0.00 H new ATOM 0 HA ALA A 14 16.912 -1.952 -1.880 1.00 0.00 H new ATOM 0 HB1 ALA A 14 17.729 -3.285 0.041 1.00 0.00 H new ATOM 0 HB2 ALA A 14 16.173 -2.503 0.407 1.00 0.00 H new ATOM 0 HB3 ALA A 14 16.226 -4.238 0.012 1.00 0.00 H new ATOM 219 N CYS A 15 16.994 -5.233 -2.187 1.00 0.00 N ATOM 220 CA CYS A 15 17.619 -6.330 -2.916 1.00 0.00 C ATOM 221 C CYS A 15 17.375 -6.173 -4.413 1.00 0.00 C ATOM 222 O CYS A 15 18.200 -6.579 -5.231 1.00 0.00 O ATOM 223 CB CYS A 15 17.059 -7.668 -2.429 1.00 0.00 C ATOM 224 SG CYS A 15 18.406 -8.680 -1.765 1.00 0.00 S ATOM 0 H CYS A 15 16.392 -5.526 -1.418 1.00 0.00 H new ATOM 0 HA CYS A 15 18.693 -6.309 -2.732 1.00 0.00 H new ATOM 0 HB2 CYS A 15 16.303 -7.500 -1.662 1.00 0.00 H new ATOM 0 HB3 CYS A 15 16.569 -8.190 -3.251 1.00 0.00 H new ATOM 229 N GLY A 16 16.237 -5.574 -4.758 1.00 0.00 N ATOM 230 CA GLY A 16 15.889 -5.355 -6.158 1.00 0.00 C ATOM 231 C GLY A 16 16.884 -4.412 -6.824 1.00 0.00 C ATOM 232 O GLY A 16 17.769 -4.851 -7.559 1.00 0.00 O ATOM 0 H GLY A 16 15.545 -5.234 -4.091 1.00 0.00 H new ATOM 0 HA2 GLY A 16 15.875 -6.308 -6.687 1.00 0.00 H new ATOM 0 HA3 GLY A 16 14.884 -4.938 -6.226 1.00 0.00 H new ATOM 236 N GLN A 17 16.731 -3.115 -6.557 1.00 0.00 N ATOM 237 CA GLN A 17 17.621 -2.108 -7.128 1.00 0.00 C ATOM 238 C GLN A 17 19.057 -2.626 -7.152 1.00 0.00 C ATOM 239 O GLN A 17 19.815 -2.366 -8.089 1.00 0.00 O ATOM 240 CB GLN A 17 17.543 -0.819 -6.302 1.00 0.00 C ATOM 241 CG GLN A 17 16.130 -0.239 -6.401 1.00 0.00 C ATOM 242 CD GLN A 17 16.099 0.897 -7.419 1.00 0.00 C ATOM 243 OE1 GLN A 17 16.518 2.014 -7.115 1.00 0.00 O ATOM 244 NE2 GLN A 17 15.627 0.677 -8.617 1.00 0.00 N ATOM 0 H GLN A 17 16.002 -2.739 -5.951 1.00 0.00 H new ATOM 0 HA GLN A 17 17.308 -1.898 -8.151 1.00 0.00 H new ATOM 0 HB2 GLN A 17 17.792 -1.025 -5.261 1.00 0.00 H new ATOM 0 HB3 GLN A 17 18.272 -0.095 -6.667 1.00 0.00 H new ATOM 0 HG2 GLN A 17 15.428 -1.020 -6.694 1.00 0.00 H new ATOM 0 HG3 GLN A 17 15.810 0.128 -5.426 1.00 0.00 H new ATOM 0 HE21 GLN A 17 15.280 -0.249 -8.866 1.00 0.00 H new ATOM 0 HE22 GLN A 17 15.605 1.432 -9.303 1.00 0.00 H new ATOM 253 N CYS A 18 19.415 -3.370 -6.113 1.00 0.00 N ATOM 254 CA CYS A 18 20.753 -3.930 -6.012 1.00 0.00 C ATOM 255 C CYS A 18 21.054 -4.844 -7.194 1.00 0.00 C ATOM 256 O CYS A 18 21.721 -4.446 -8.136 1.00 0.00 O ATOM 257 CB CYS A 18 20.905 -4.725 -4.714 1.00 0.00 C ATOM 258 SG CYS A 18 21.299 -3.602 -3.355 1.00 0.00 S ATOM 0 H CYS A 18 18.799 -3.598 -5.332 1.00 0.00 H new ATOM 0 HA CYS A 18 21.458 -3.099 -6.016 1.00 0.00 H new ATOM 0 HB2 CYS A 18 19.983 -5.265 -4.497 1.00 0.00 H new ATOM 0 HB3 CYS A 18 21.693 -5.470 -4.823 1.00 0.00 H new ATOM 263 N ARG A 19 20.578 -6.075 -7.140 1.00 0.00 N ATOM 264 CA ARG A 19 20.845 -7.020 -8.215 1.00 0.00 C ATOM 265 C ARG A 19 20.241 -6.546 -9.533 1.00 0.00 C ATOM 266 O ARG A 19 20.248 -7.276 -10.523 1.00 0.00 O ATOM 267 CB ARG A 19 20.276 -8.385 -7.858 1.00 0.00 C ATOM 268 CG ARG A 19 21.269 -9.160 -6.981 1.00 0.00 C ATOM 269 CD ARG A 19 21.560 -8.391 -5.690 1.00 0.00 C ATOM 270 NE ARG A 19 22.782 -7.607 -5.829 1.00 0.00 N ATOM 271 CZ ARG A 19 23.534 -7.310 -4.772 1.00 0.00 C ATOM 272 NH1 ARG A 19 23.176 -7.710 -3.582 1.00 0.00 N ATOM 273 NH2 ARG A 19 24.630 -6.618 -4.924 1.00 0.00 N ATOM 0 H ARG A 19 20.012 -6.443 -6.375 1.00 0.00 H new ATOM 0 HA ARG A 19 21.926 -7.091 -8.338 1.00 0.00 H new ATOM 0 HB2 ARG A 19 19.330 -8.266 -7.330 1.00 0.00 H new ATOM 0 HB3 ARG A 19 20.066 -8.949 -8.767 1.00 0.00 H new ATOM 0 HG2 ARG A 19 20.862 -10.142 -6.742 1.00 0.00 H new ATOM 0 HG3 ARG A 19 22.196 -9.324 -7.530 1.00 0.00 H new ATOM 0 HD2 ARG A 19 20.723 -7.733 -5.455 1.00 0.00 H new ATOM 0 HD3 ARG A 19 21.661 -9.089 -4.859 1.00 0.00 H new ATOM 0 HE ARG A 19 23.065 -7.281 -6.753 1.00 0.00 H new ATOM 0 HH11 ARG A 19 22.319 -8.251 -3.462 1.00 0.00 H new ATOM 0 HH12 ARG A 19 23.753 -7.482 -2.772 1.00 0.00 H new ATOM 0 HH21 ARG A 19 24.910 -6.305 -5.853 1.00 0.00 H new ATOM 0 HH22 ARG A 19 25.206 -6.391 -4.114 1.00 0.00 H new ATOM 287 N ASP A 20 19.716 -5.326 -9.539 1.00 0.00 N ATOM 288 CA ASP A 20 19.109 -4.776 -10.740 1.00 0.00 C ATOM 289 C ASP A 20 20.010 -3.715 -11.361 1.00 0.00 C ATOM 290 O ASP A 20 19.848 -3.365 -12.532 1.00 0.00 O ATOM 291 CB ASP A 20 17.764 -4.149 -10.392 1.00 0.00 C ATOM 292 CG ASP A 20 17.298 -3.234 -11.517 1.00 0.00 C ATOM 293 OD1 ASP A 20 17.234 -3.697 -12.642 1.00 0.00 O ATOM 294 OD2 ASP A 20 17.016 -2.081 -11.235 1.00 0.00 O ATOM 0 H ASP A 20 19.699 -4.704 -8.730 1.00 0.00 H new ATOM 0 HA ASP A 20 18.969 -5.585 -11.457 1.00 0.00 H new ATOM 0 HB2 ASP A 20 17.024 -4.931 -10.221 1.00 0.00 H new ATOM 0 HB3 ASP A 20 17.849 -3.582 -9.465 1.00 0.00 H new ATOM 299 N LYS A 21 20.960 -3.205 -10.574 1.00 0.00 N ATOM 300 CA LYS A 21 21.875 -2.178 -11.070 1.00 0.00 C ATOM 301 C LYS A 21 23.259 -2.774 -11.302 1.00 0.00 C ATOM 302 O LYS A 21 24.080 -2.200 -12.019 1.00 0.00 O ATOM 303 CB LYS A 21 21.955 -1.007 -10.077 1.00 0.00 C ATOM 304 CG LYS A 21 22.712 -1.434 -8.818 1.00 0.00 C ATOM 305 CD LYS A 21 22.683 -0.318 -7.782 1.00 0.00 C ATOM 306 CE LYS A 21 24.114 0.012 -7.367 1.00 0.00 C ATOM 307 NZ LYS A 21 24.094 1.075 -6.328 1.00 0.00 N ATOM 0 H LYS A 21 21.114 -3.482 -9.605 1.00 0.00 H new ATOM 0 HA LYS A 21 21.494 -1.800 -12.019 1.00 0.00 H new ATOM 0 HB2 LYS A 21 22.458 -0.159 -10.543 1.00 0.00 H new ATOM 0 HB3 LYS A 21 20.951 -0.676 -9.812 1.00 0.00 H new ATOM 0 HG2 LYS A 21 22.263 -2.336 -8.403 1.00 0.00 H new ATOM 0 HG3 LYS A 21 23.744 -1.679 -9.071 1.00 0.00 H new ATOM 0 HD2 LYS A 21 22.197 0.566 -8.195 1.00 0.00 H new ATOM 0 HD3 LYS A 21 22.101 -0.626 -6.914 1.00 0.00 H new ATOM 0 HE2 LYS A 21 24.607 -0.880 -6.981 1.00 0.00 H new ATOM 0 HE3 LYS A 21 24.688 0.344 -8.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 25.069 1.301 -6.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 23.639 1.927 -6.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 23.561 0.741 -5.500 1.00 0.00 H new ATOM 321 N VAL A 22 23.508 -3.929 -10.691 1.00 0.00 N ATOM 322 CA VAL A 22 24.784 -4.603 -10.835 1.00 0.00 C ATOM 323 C VAL A 22 24.589 -5.976 -11.460 1.00 0.00 C ATOM 324 O VAL A 22 25.255 -6.318 -12.435 1.00 0.00 O ATOM 325 CB VAL A 22 25.445 -4.767 -9.475 1.00 0.00 C ATOM 326 CG1 VAL A 22 26.376 -3.586 -9.204 1.00 0.00 C ATOM 327 CG2 VAL A 22 24.384 -4.829 -8.387 1.00 0.00 C ATOM 0 H VAL A 22 22.839 -4.414 -10.092 1.00 0.00 H new ATOM 0 HA VAL A 22 25.420 -3.998 -11.481 1.00 0.00 H new ATOM 0 HB VAL A 22 26.021 -5.692 -9.473 1.00 0.00 H new ATOM 0 HG11 VAL A 22 26.846 -3.710 -8.228 1.00 0.00 H new ATOM 0 HG12 VAL A 22 27.145 -3.545 -9.975 1.00 0.00 H new ATOM 0 HG13 VAL A 22 25.801 -2.660 -9.215 1.00 0.00 H new ATOM 0 HG21 VAL A 22 24.865 -4.947 -7.416 1.00 0.00 H new ATOM 0 HG22 VAL A 22 23.801 -3.908 -8.394 1.00 0.00 H new ATOM 0 HG23 VAL A 22 23.724 -5.677 -8.570 1.00 0.00 H new ATOM 337 N LYS A 23 23.677 -6.760 -10.890 1.00 0.00 N ATOM 338 CA LYS A 23 23.423 -8.093 -11.411 1.00 0.00 C ATOM 339 C LYS A 23 22.171 -8.104 -12.281 1.00 0.00 C ATOM 340 O LYS A 23 22.048 -7.313 -13.218 1.00 0.00 O ATOM 341 CB LYS A 23 23.260 -9.090 -10.268 1.00 0.00 C ATOM 342 CG LYS A 23 24.380 -8.882 -9.246 1.00 0.00 C ATOM 343 CD LYS A 23 25.738 -9.020 -9.940 1.00 0.00 C ATOM 344 CE LYS A 23 26.805 -9.379 -8.905 1.00 0.00 C ATOM 345 NZ LYS A 23 28.125 -9.526 -9.582 1.00 0.00 N ATOM 0 H LYS A 23 23.112 -6.498 -10.082 1.00 0.00 H new ATOM 0 HA LYS A 23 24.278 -8.384 -12.021 1.00 0.00 H new ATOM 0 HB2 LYS A 23 22.289 -8.957 -9.791 1.00 0.00 H new ATOM 0 HB3 LYS A 23 23.289 -10.109 -10.653 1.00 0.00 H new ATOM 0 HG2 LYS A 23 24.292 -7.896 -8.790 1.00 0.00 H new ATOM 0 HG3 LYS A 23 24.294 -9.614 -8.443 1.00 0.00 H new ATOM 0 HD2 LYS A 23 25.689 -9.790 -10.709 1.00 0.00 H new ATOM 0 HD3 LYS A 23 26.000 -8.087 -10.439 1.00 0.00 H new ATOM 0 HE2 LYS A 23 26.861 -8.604 -8.141 1.00 0.00 H new ATOM 0 HE3 LYS A 23 26.538 -10.307 -8.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 28.851 -9.770 -8.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 28.067 -10.280 -10.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 28.379 -8.630 -10.045 1.00 0.00 H new ATOM 359 N THR A 24 21.243 -9.003 -11.965 1.00 0.00 N ATOM 360 CA THR A 24 20.000 -9.108 -12.726 1.00 0.00 C ATOM 361 C THR A 24 18.878 -9.653 -11.847 1.00 0.00 C ATOM 362 O THR A 24 19.089 -9.963 -10.672 1.00 0.00 O ATOM 363 CB THR A 24 20.198 -10.026 -13.933 1.00 0.00 C ATOM 364 OG1 THR A 24 18.939 -10.280 -14.544 1.00 0.00 O ATOM 365 CG2 THR A 24 20.820 -11.347 -13.477 1.00 0.00 C ATOM 0 H THR A 24 21.326 -9.665 -11.193 1.00 0.00 H new ATOM 0 HA THR A 24 19.725 -8.112 -13.072 1.00 0.00 H new ATOM 0 HB THR A 24 20.862 -9.544 -14.651 1.00 0.00 H new ATOM 0 HG1 THR A 24 19.064 -10.867 -15.319 1.00 0.00 H new ATOM 0 HG21 THR A 24 20.960 -12.000 -14.339 1.00 0.00 H new ATOM 0 HG22 THR A 24 21.785 -11.152 -13.008 1.00 0.00 H new ATOM 0 HG23 THR A 24 20.159 -11.832 -12.759 1.00 0.00 H new ATOM 373 N ASP A 25 17.685 -9.768 -12.420 1.00 0.00 N ATOM 374 CA ASP A 25 16.539 -10.277 -11.677 1.00 0.00 C ATOM 375 C ASP A 25 16.731 -11.753 -11.343 1.00 0.00 C ATOM 376 O ASP A 25 15.929 -12.347 -10.623 1.00 0.00 O ATOM 377 CB ASP A 25 15.261 -10.097 -12.497 1.00 0.00 C ATOM 378 CG ASP A 25 15.444 -10.696 -13.886 1.00 0.00 C ATOM 379 OD1 ASP A 25 16.173 -10.111 -14.671 1.00 0.00 O ATOM 380 OD2 ASP A 25 14.854 -11.732 -14.146 1.00 0.00 O ATOM 0 H ASP A 25 17.487 -9.518 -13.389 1.00 0.00 H new ATOM 0 HA ASP A 25 16.453 -9.714 -10.747 1.00 0.00 H new ATOM 0 HB2 ASP A 25 14.424 -10.579 -11.992 1.00 0.00 H new ATOM 0 HB3 ASP A 25 15.017 -9.038 -12.578 1.00 0.00 H new ATOM 385 N GLY A 26 17.801 -12.338 -11.872 1.00 0.00 N ATOM 386 CA GLY A 26 18.091 -13.745 -11.623 1.00 0.00 C ATOM 387 C GLY A 26 18.923 -13.914 -10.358 1.00 0.00 C ATOM 388 O GLY A 26 18.957 -14.991 -9.764 1.00 0.00 O ATOM 0 H GLY A 26 18.477 -11.864 -12.471 1.00 0.00 H new ATOM 0 HA2 GLY A 26 17.158 -14.301 -11.526 1.00 0.00 H new ATOM 0 HA3 GLY A 26 18.626 -14.166 -12.474 1.00 0.00 H new ATOM 392 N TYR A 27 19.593 -12.840 -9.950 1.00 0.00 N ATOM 393 CA TYR A 27 20.421 -12.879 -8.751 1.00 0.00 C ATOM 394 C TYR A 27 19.669 -12.284 -7.566 1.00 0.00 C ATOM 395 O TYR A 27 19.947 -12.612 -6.412 1.00 0.00 O ATOM 396 CB TYR A 27 21.719 -12.103 -8.986 1.00 0.00 C ATOM 397 CG TYR A 27 22.776 -13.042 -9.521 1.00 0.00 C ATOM 398 CD1 TYR A 27 22.648 -13.578 -10.807 1.00 0.00 C ATOM 399 CD2 TYR A 27 23.883 -13.378 -8.730 1.00 0.00 C ATOM 400 CE1 TYR A 27 23.624 -14.450 -11.305 1.00 0.00 C ATOM 401 CE2 TYR A 27 24.861 -14.249 -9.229 1.00 0.00 C ATOM 402 CZ TYR A 27 24.731 -14.785 -10.516 1.00 0.00 C ATOM 403 OH TYR A 27 25.693 -15.644 -11.006 1.00 0.00 O ATOM 0 H TYR A 27 19.579 -11.939 -10.428 1.00 0.00 H new ATOM 0 HA TYR A 27 20.661 -13.919 -8.527 1.00 0.00 H new ATOM 0 HB2 TYR A 27 21.547 -11.291 -9.692 1.00 0.00 H new ATOM 0 HB3 TYR A 27 22.058 -11.649 -8.055 1.00 0.00 H new ATOM 0 HD1 TYR A 27 21.795 -13.319 -11.417 1.00 0.00 H new ATOM 0 HD2 TYR A 27 23.982 -12.966 -7.737 1.00 0.00 H new ATOM 0 HE1 TYR A 27 23.523 -14.864 -12.297 1.00 0.00 H new ATOM 0 HE2 TYR A 27 25.715 -14.507 -8.621 1.00 0.00 H new ATOM 0 HH TYR A 27 26.393 -15.770 -10.332 1.00 0.00 H new ATOM 413 N PHE A 28 18.716 -11.405 -7.860 1.00 0.00 N ATOM 414 CA PHE A 28 17.922 -10.773 -6.813 1.00 0.00 C ATOM 415 C PHE A 28 17.291 -11.831 -5.913 1.00 0.00 C ATOM 416 O PHE A 28 17.088 -11.605 -4.721 1.00 0.00 O ATOM 417 CB PHE A 28 16.822 -9.912 -7.440 1.00 0.00 C ATOM 418 CG PHE A 28 15.522 -10.147 -6.711 1.00 0.00 C ATOM 419 CD1 PHE A 28 14.712 -11.235 -7.057 1.00 0.00 C ATOM 420 CD2 PHE A 28 15.127 -9.276 -5.689 1.00 0.00 C ATOM 421 CE1 PHE A 28 13.507 -11.453 -6.378 1.00 0.00 C ATOM 422 CE2 PHE A 28 13.922 -9.494 -5.010 1.00 0.00 C ATOM 423 CZ PHE A 28 13.112 -10.583 -5.355 1.00 0.00 C ATOM 0 H PHE A 28 18.476 -11.116 -8.808 1.00 0.00 H new ATOM 0 HA PHE A 28 18.578 -10.143 -6.213 1.00 0.00 H new ATOM 0 HB2 PHE A 28 17.096 -8.858 -7.387 1.00 0.00 H new ATOM 0 HB3 PHE A 28 16.709 -10.159 -8.496 1.00 0.00 H new ATOM 0 HD1 PHE A 28 15.016 -11.906 -7.847 1.00 0.00 H new ATOM 0 HD2 PHE A 28 15.752 -8.436 -5.424 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.882 -12.293 -6.644 1.00 0.00 H new ATOM 0 HE2 PHE A 28 13.617 -8.823 -4.221 1.00 0.00 H new ATOM 0 HZ PHE A 28 12.182 -10.752 -4.832 1.00 0.00 H new ATOM 433 N TYR A 29 16.985 -12.986 -6.491 1.00 0.00 N ATOM 434 CA TYR A 29 16.380 -14.070 -5.729 1.00 0.00 C ATOM 435 C TYR A 29 17.379 -14.640 -4.728 1.00 0.00 C ATOM 436 O TYR A 29 17.039 -14.894 -3.573 1.00 0.00 O ATOM 437 CB TYR A 29 15.913 -15.176 -6.676 1.00 0.00 C ATOM 438 CG TYR A 29 14.564 -15.682 -6.229 1.00 0.00 C ATOM 439 CD1 TYR A 29 14.473 -16.587 -5.165 1.00 0.00 C ATOM 440 CD2 TYR A 29 13.402 -15.249 -6.880 1.00 0.00 C ATOM 441 CE1 TYR A 29 13.223 -17.058 -4.751 1.00 0.00 C ATOM 442 CE2 TYR A 29 12.151 -15.720 -6.467 1.00 0.00 C ATOM 443 CZ TYR A 29 12.060 -16.625 -5.402 1.00 0.00 C ATOM 444 OH TYR A 29 10.827 -17.090 -4.995 1.00 0.00 O ATOM 0 H TYR A 29 17.144 -13.195 -7.477 1.00 0.00 H new ATOM 0 HA TYR A 29 15.523 -13.674 -5.184 1.00 0.00 H new ATOM 0 HB2 TYR A 29 15.851 -14.795 -7.695 1.00 0.00 H new ATOM 0 HB3 TYR A 29 16.635 -15.992 -6.684 1.00 0.00 H new ATOM 0 HD1 TYR A 29 15.369 -16.922 -4.663 1.00 0.00 H new ATOM 0 HD2 TYR A 29 13.472 -14.551 -7.701 1.00 0.00 H new ATOM 0 HE1 TYR A 29 13.154 -17.756 -3.929 1.00 0.00 H new ATOM 0 HE2 TYR A 29 11.255 -15.386 -6.969 1.00 0.00 H new ATOM 0 HH TYR A 29 10.126 -16.690 -5.551 1.00 0.00 H new ATOM 454 N GLU A 30 18.612 -14.836 -5.181 1.00 0.00 N ATOM 455 CA GLU A 30 19.656 -15.379 -4.321 1.00 0.00 C ATOM 456 C GLU A 30 19.866 -14.496 -3.095 1.00 0.00 C ATOM 457 O GLU A 30 20.074 -14.997 -1.991 1.00 0.00 O ATOM 458 CB GLU A 30 20.969 -15.496 -5.100 1.00 0.00 C ATOM 459 CG GLU A 30 21.134 -16.927 -5.619 1.00 0.00 C ATOM 460 CD GLU A 30 22.151 -16.958 -6.754 1.00 0.00 C ATOM 461 OE1 GLU A 30 21.772 -16.649 -7.872 1.00 0.00 O ATOM 462 OE2 GLU A 30 23.296 -17.288 -6.490 1.00 0.00 O ATOM 0 H GLU A 30 18.912 -14.628 -6.134 1.00 0.00 H new ATOM 0 HA GLU A 30 19.341 -16.368 -3.988 1.00 0.00 H new ATOM 0 HB2 GLU A 30 20.973 -14.794 -5.934 1.00 0.00 H new ATOM 0 HB3 GLU A 30 21.809 -15.232 -4.458 1.00 0.00 H new ATOM 0 HG2 GLU A 30 21.460 -17.580 -4.810 1.00 0.00 H new ATOM 0 HG3 GLU A 30 20.175 -17.308 -5.969 1.00 0.00 H new ATOM 469 N CYS A 31 19.812 -13.181 -3.286 1.00 0.00 N ATOM 470 CA CYS A 31 20.002 -12.259 -2.185 1.00 0.00 C ATOM 471 C CYS A 31 18.777 -12.244 -1.277 1.00 0.00 C ATOM 472 O CYS A 31 18.899 -12.236 -0.052 1.00 0.00 O ATOM 473 CB CYS A 31 20.261 -10.865 -2.746 1.00 0.00 C ATOM 474 SG CYS A 31 18.688 -10.085 -3.186 1.00 0.00 S ATOM 0 H CYS A 31 19.639 -12.738 -4.188 1.00 0.00 H new ATOM 0 HA CYS A 31 20.857 -12.580 -1.590 1.00 0.00 H new ATOM 0 HB2 CYS A 31 20.786 -10.257 -2.009 1.00 0.00 H new ATOM 0 HB3 CYS A 31 20.905 -10.929 -3.623 1.00 0.00 H new ATOM 479 N CYS A 32 17.595 -12.246 -1.886 1.00 0.00 N ATOM 480 CA CYS A 32 16.355 -12.235 -1.118 1.00 0.00 C ATOM 481 C CYS A 32 16.324 -13.403 -0.136 1.00 0.00 C ATOM 482 O CYS A 32 15.745 -13.299 0.946 1.00 0.00 O ATOM 483 CB CYS A 32 15.154 -12.328 -2.062 1.00 0.00 C ATOM 484 SG CYS A 32 14.059 -10.914 -1.788 1.00 0.00 S ATOM 0 H CYS A 32 17.470 -12.255 -2.898 1.00 0.00 H new ATOM 0 HA CYS A 32 16.305 -11.301 -0.558 1.00 0.00 H new ATOM 0 HB2 CYS A 32 15.493 -12.344 -3.098 1.00 0.00 H new ATOM 0 HB3 CYS A 32 14.614 -13.259 -1.889 1.00 0.00 H new ATOM 489 N THR A 33 16.948 -14.512 -0.519 1.00 0.00 N ATOM 490 CA THR A 33 16.983 -15.692 0.338 1.00 0.00 C ATOM 491 C THR A 33 18.107 -15.579 1.364 1.00 0.00 C ATOM 492 O THR A 33 17.899 -15.808 2.555 1.00 0.00 O ATOM 493 CB THR A 33 17.190 -16.947 -0.512 1.00 0.00 C ATOM 494 OG1 THR A 33 18.390 -16.816 -1.260 1.00 0.00 O ATOM 495 CG2 THR A 33 16.008 -17.119 -1.466 1.00 0.00 C ATOM 0 H THR A 33 17.433 -14.619 -1.410 1.00 0.00 H new ATOM 0 HA THR A 33 16.032 -15.762 0.866 1.00 0.00 H new ATOM 0 HB THR A 33 17.259 -17.820 0.137 1.00 0.00 H new ATOM 0 HG1 THR A 33 18.563 -15.868 -1.438 1.00 0.00 H new ATOM 0 HG21 THR A 33 16.156 -18.013 -2.071 1.00 0.00 H new ATOM 0 HG22 THR A 33 15.088 -17.219 -0.891 1.00 0.00 H new ATOM 0 HG23 THR A 33 15.936 -16.248 -2.117 1.00 0.00 H new ATOM 503 N SER A 34 19.300 -15.227 0.893 1.00 0.00 N ATOM 504 CA SER A 34 20.449 -15.089 1.781 1.00 0.00 C ATOM 505 C SER A 34 20.336 -13.817 2.614 1.00 0.00 C ATOM 506 O SER A 34 19.785 -12.814 2.160 1.00 0.00 O ATOM 507 CB SER A 34 21.740 -15.054 0.961 1.00 0.00 C ATOM 508 OG SER A 34 21.933 -16.316 0.335 1.00 0.00 O ATOM 0 H SER A 34 19.495 -15.034 -0.089 1.00 0.00 H new ATOM 0 HA SER A 34 20.469 -15.946 2.454 1.00 0.00 H new ATOM 0 HB2 SER A 34 21.686 -14.267 0.209 1.00 0.00 H new ATOM 0 HB3 SER A 34 22.588 -14.821 1.606 1.00 0.00 H new ATOM 0 HG SER A 34 22.759 -16.297 -0.193 1.00 0.00 H new ATOM 514 N ASP A 35 20.860 -13.866 3.835 1.00 0.00 N ATOM 515 CA ASP A 35 20.809 -12.712 4.725 1.00 0.00 C ATOM 516 C ASP A 35 22.041 -11.831 4.538 1.00 0.00 C ATOM 517 O ASP A 35 21.928 -10.662 4.170 1.00 0.00 O ATOM 518 CB ASP A 35 20.732 -13.178 6.180 1.00 0.00 C ATOM 519 CG ASP A 35 19.349 -13.750 6.470 1.00 0.00 C ATOM 520 OD1 ASP A 35 18.392 -13.248 5.905 1.00 0.00 O ATOM 521 OD2 ASP A 35 19.268 -14.684 7.251 1.00 0.00 O ATOM 0 H ASP A 35 21.322 -14.686 4.228 1.00 0.00 H new ATOM 0 HA ASP A 35 19.920 -12.130 4.480 1.00 0.00 H new ATOM 0 HB2 ASP A 35 21.494 -13.933 6.370 1.00 0.00 H new ATOM 0 HB3 ASP A 35 20.937 -12.343 6.850 1.00 0.00 H new ATOM 526 N SER A 36 23.216 -12.400 4.797 1.00 0.00 N ATOM 527 CA SER A 36 24.463 -11.655 4.656 1.00 0.00 C ATOM 528 C SER A 36 24.430 -10.786 3.403 1.00 0.00 C ATOM 529 O SER A 36 24.984 -9.686 3.383 1.00 0.00 O ATOM 530 CB SER A 36 25.643 -12.624 4.577 1.00 0.00 C ATOM 531 OG SER A 36 26.534 -12.197 3.554 1.00 0.00 O ATOM 0 H SER A 36 23.330 -13.366 5.103 1.00 0.00 H new ATOM 0 HA SER A 36 24.580 -11.010 5.527 1.00 0.00 H new ATOM 0 HB2 SER A 36 26.162 -12.662 5.535 1.00 0.00 H new ATOM 0 HB3 SER A 36 25.287 -13.633 4.367 1.00 0.00 H new ATOM 0 HG SER A 36 27.293 -12.815 3.502 1.00 0.00 H new ATOM 537 N THR A 37 23.775 -11.284 2.360 1.00 0.00 N ATOM 538 CA THR A 37 23.675 -10.542 1.110 1.00 0.00 C ATOM 539 C THR A 37 22.713 -9.366 1.263 1.00 0.00 C ATOM 540 O THR A 37 23.081 -8.216 1.028 1.00 0.00 O ATOM 541 CB THR A 37 23.183 -11.464 -0.007 1.00 0.00 C ATOM 542 OG1 THR A 37 23.899 -12.689 0.042 1.00 0.00 O ATOM 543 CG2 THR A 37 23.406 -10.793 -1.363 1.00 0.00 C ATOM 0 H THR A 37 23.309 -12.191 2.355 1.00 0.00 H new ATOM 0 HA THR A 37 24.663 -10.159 0.855 1.00 0.00 H new ATOM 0 HB THR A 37 22.119 -11.660 0.127 1.00 0.00 H new ATOM 0 HG1 THR A 37 23.583 -13.281 -0.672 1.00 0.00 H new ATOM 0 HG21 THR A 37 23.055 -11.452 -2.157 1.00 0.00 H new ATOM 0 HG22 THR A 37 22.854 -9.854 -1.400 1.00 0.00 H new ATOM 0 HG23 THR A 37 24.469 -10.594 -1.500 1.00 0.00 H new ATOM 551 N PHE A 38 21.481 -9.666 1.662 1.00 0.00 N ATOM 552 CA PHE A 38 20.475 -8.627 1.846 1.00 0.00 C ATOM 553 C PHE A 38 21.024 -7.502 2.717 1.00 0.00 C ATOM 554 O PHE A 38 20.750 -6.326 2.476 1.00 0.00 O ATOM 555 CB PHE A 38 19.226 -9.219 2.501 1.00 0.00 C ATOM 556 CG PHE A 38 18.500 -8.142 3.273 1.00 0.00 C ATOM 557 CD1 PHE A 38 17.928 -7.061 2.591 1.00 0.00 C ATOM 558 CD2 PHE A 38 18.398 -8.222 4.669 1.00 0.00 C ATOM 559 CE1 PHE A 38 17.255 -6.060 3.302 1.00 0.00 C ATOM 560 CE2 PHE A 38 17.726 -7.221 5.379 1.00 0.00 C ATOM 561 CZ PHE A 38 17.153 -6.140 4.697 1.00 0.00 C ATOM 0 H PHE A 38 21.157 -10.612 1.863 1.00 0.00 H new ATOM 0 HA PHE A 38 20.214 -8.222 0.868 1.00 0.00 H new ATOM 0 HB2 PHE A 38 18.569 -9.641 1.740 1.00 0.00 H new ATOM 0 HB3 PHE A 38 19.505 -10.034 3.169 1.00 0.00 H new ATOM 0 HD1 PHE A 38 18.006 -6.999 1.516 1.00 0.00 H new ATOM 0 HD2 PHE A 38 18.838 -9.056 5.196 1.00 0.00 H new ATOM 0 HE1 PHE A 38 16.815 -5.226 2.775 1.00 0.00 H new ATOM 0 HE2 PHE A 38 17.649 -7.282 6.455 1.00 0.00 H new ATOM 0 HZ PHE A 38 16.633 -5.369 5.246 1.00 0.00 H new ATOM 571 N LYS A 39 21.802 -7.872 3.729 1.00 0.00 N ATOM 572 CA LYS A 39 22.386 -6.887 4.632 1.00 0.00 C ATOM 573 C LYS A 39 23.411 -6.030 3.897 1.00 0.00 C ATOM 574 O LYS A 39 23.672 -4.890 4.282 1.00 0.00 O ATOM 575 CB LYS A 39 23.057 -7.595 5.812 1.00 0.00 C ATOM 576 CG LYS A 39 21.992 -7.978 6.840 1.00 0.00 C ATOM 577 CD LYS A 39 21.855 -6.855 7.875 1.00 0.00 C ATOM 578 CE LYS A 39 23.088 -6.814 8.790 1.00 0.00 C ATOM 579 NZ LYS A 39 23.796 -5.514 8.607 1.00 0.00 N ATOM 0 H LYS A 39 22.041 -8.840 3.944 1.00 0.00 H new ATOM 0 HA LYS A 39 21.590 -6.241 5.003 1.00 0.00 H new ATOM 0 HB2 LYS A 39 23.583 -8.485 5.466 1.00 0.00 H new ATOM 0 HB3 LYS A 39 23.801 -6.942 6.268 1.00 0.00 H new ATOM 0 HG2 LYS A 39 21.037 -8.148 6.344 1.00 0.00 H new ATOM 0 HG3 LYS A 39 22.266 -8.911 7.333 1.00 0.00 H new ATOM 0 HD2 LYS A 39 21.739 -5.897 7.368 1.00 0.00 H new ATOM 0 HD3 LYS A 39 20.957 -7.010 8.472 1.00 0.00 H new ATOM 0 HE2 LYS A 39 22.787 -6.934 9.831 1.00 0.00 H new ATOM 0 HE3 LYS A 39 23.757 -7.642 8.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 24.786 -5.612 8.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 23.766 -5.241 7.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 23.330 -4.781 9.179 1.00 0.00 H new ATOM 593 N LYS A 40 23.989 -6.587 2.839 1.00 0.00 N ATOM 594 CA LYS A 40 24.985 -5.865 2.057 1.00 0.00 C ATOM 595 C LYS A 40 24.310 -4.951 1.042 1.00 0.00 C ATOM 596 O LYS A 40 24.861 -3.920 0.656 1.00 0.00 O ATOM 597 CB LYS A 40 25.895 -6.856 1.330 1.00 0.00 C ATOM 598 CG LYS A 40 27.133 -6.126 0.805 1.00 0.00 C ATOM 599 CD LYS A 40 27.453 -6.613 -0.610 1.00 0.00 C ATOM 600 CE LYS A 40 28.793 -6.029 -1.062 1.00 0.00 C ATOM 601 NZ LYS A 40 29.018 -4.720 -0.386 1.00 0.00 N ATOM 0 H LYS A 40 23.787 -7.529 2.505 1.00 0.00 H new ATOM 0 HA LYS A 40 25.581 -5.255 2.736 1.00 0.00 H new ATOM 0 HB2 LYS A 40 26.192 -7.657 2.007 1.00 0.00 H new ATOM 0 HB3 LYS A 40 25.357 -7.321 0.504 1.00 0.00 H new ATOM 0 HG2 LYS A 40 26.958 -5.050 0.800 1.00 0.00 H new ATOM 0 HG3 LYS A 40 27.982 -6.308 1.464 1.00 0.00 H new ATOM 0 HD2 LYS A 40 27.494 -7.702 -0.630 1.00 0.00 H new ATOM 0 HD3 LYS A 40 26.663 -6.311 -1.297 1.00 0.00 H new ATOM 0 HE2 LYS A 40 29.602 -6.719 -0.821 1.00 0.00 H new ATOM 0 HE3 LYS A 40 28.798 -5.897 -2.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 29.816 -4.229 -0.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 28.162 -4.135 -0.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 29.233 -4.881 0.619 1.00 0.00 H new ATOM 615 N CYS A 41 23.115 -5.337 0.611 1.00 0.00 N ATOM 616 CA CYS A 41 22.377 -4.544 -0.364 1.00 0.00 C ATOM 617 C CYS A 41 21.879 -3.245 0.261 1.00 0.00 C ATOM 618 O CYS A 41 22.312 -2.158 -0.115 1.00 0.00 O ATOM 619 CB CYS A 41 21.188 -5.339 -0.894 1.00 0.00 C ATOM 620 SG CYS A 41 20.119 -4.234 -1.845 1.00 0.00 S ATOM 0 H CYS A 41 22.640 -6.186 0.918 1.00 0.00 H new ATOM 0 HA CYS A 41 23.051 -4.304 -1.186 1.00 0.00 H new ATOM 0 HB2 CYS A 41 21.534 -6.161 -1.521 1.00 0.00 H new ATOM 0 HB3 CYS A 41 20.632 -5.781 -0.067 1.00 0.00 H new ATOM 625 N GLN A 42 20.962 -3.366 1.215 1.00 0.00 N ATOM 626 CA GLN A 42 20.407 -2.200 1.886 1.00 0.00 C ATOM 627 C GLN A 42 21.508 -1.189 2.184 1.00 0.00 C ATOM 628 O GLN A 42 21.285 0.021 2.132 1.00 0.00 O ATOM 629 CB GLN A 42 19.730 -2.624 3.193 1.00 0.00 C ATOM 630 CG GLN A 42 20.798 -2.909 4.253 1.00 0.00 C ATOM 631 CD GLN A 42 20.205 -3.750 5.380 1.00 0.00 C ATOM 632 OE1 GLN A 42 20.435 -3.465 6.555 1.00 0.00 O ATOM 633 NE2 GLN A 42 19.454 -4.777 5.090 1.00 0.00 N ATOM 0 H GLN A 42 20.589 -4.258 1.539 1.00 0.00 H new ATOM 0 HA GLN A 42 19.669 -1.738 1.231 1.00 0.00 H new ATOM 0 HB2 GLN A 42 19.060 -1.837 3.539 1.00 0.00 H new ATOM 0 HB3 GLN A 42 19.121 -3.512 3.028 1.00 0.00 H new ATOM 0 HG2 GLN A 42 21.640 -3.434 3.801 1.00 0.00 H new ATOM 0 HG3 GLN A 42 21.184 -1.971 4.653 1.00 0.00 H new ATOM 0 HE21 GLN A 42 19.265 -5.011 4.116 1.00 0.00 H new ATOM 0 HE22 GLN A 42 19.056 -5.345 5.838 1.00 0.00 H new ATOM 642 N ASP A 43 22.700 -1.694 2.494 1.00 0.00 N ATOM 643 CA ASP A 43 23.830 -0.822 2.797 1.00 0.00 C ATOM 644 C ASP A 43 24.210 0.000 1.571 1.00 0.00 C ATOM 645 O ASP A 43 24.586 1.167 1.684 1.00 0.00 O ATOM 646 CB ASP A 43 25.031 -1.659 3.246 1.00 0.00 C ATOM 647 CG ASP A 43 25.663 -1.038 4.487 1.00 0.00 C ATOM 648 OD1 ASP A 43 24.951 -0.851 5.460 1.00 0.00 O ATOM 649 OD2 ASP A 43 26.850 -0.759 4.446 1.00 0.00 O ATOM 0 H ASP A 43 22.906 -2.692 2.542 1.00 0.00 H new ATOM 0 HA ASP A 43 23.540 -0.145 3.601 1.00 0.00 H new ATOM 0 HB2 ASP A 43 24.714 -2.679 3.461 1.00 0.00 H new ATOM 0 HB3 ASP A 43 25.766 -1.716 2.443 1.00 0.00 H new ATOM 654 N LEU A 44 24.106 -0.619 0.402 1.00 0.00 N ATOM 655 CA LEU A 44 24.438 0.059 -0.844 1.00 0.00 C ATOM 656 C LEU A 44 23.325 1.022 -1.238 1.00 0.00 C ATOM 657 O LEU A 44 23.569 2.204 -1.475 1.00 0.00 O ATOM 658 CB LEU A 44 24.646 -0.967 -1.962 1.00 0.00 C ATOM 659 CG LEU A 44 26.116 -1.402 -2.004 1.00 0.00 C ATOM 660 CD1 LEU A 44 26.208 -2.850 -2.489 1.00 0.00 C ATOM 661 CD2 LEU A 44 26.888 -0.494 -2.965 1.00 0.00 C ATOM 0 H LEU A 44 23.796 -1.584 0.291 1.00 0.00 H new ATOM 0 HA LEU A 44 25.359 0.622 -0.695 1.00 0.00 H new ATOM 0 HB2 LEU A 44 24.006 -1.833 -1.796 1.00 0.00 H new ATOM 0 HB3 LEU A 44 24.357 -0.537 -2.921 1.00 0.00 H new ATOM 0 HG LEU A 44 26.545 -1.326 -1.005 1.00 0.00 H new ATOM 0 HD11 LEU A 44 27.253 -3.158 -2.518 1.00 0.00 H new ATOM 0 HD12 LEU A 44 25.658 -3.498 -1.807 1.00 0.00 H new ATOM 0 HD13 LEU A 44 25.779 -2.927 -3.488 1.00 0.00 H new ATOM 0 HD21 LEU A 44 27.933 -0.802 -2.996 1.00 0.00 H new ATOM 0 HD22 LEU A 44 26.457 -0.571 -3.963 1.00 0.00 H new ATOM 0 HD23 LEU A 44 26.824 0.538 -2.621 1.00 0.00 H new ATOM 673 N LEU A 45 22.099 0.514 -1.312 1.00 0.00 N ATOM 674 CA LEU A 45 20.971 1.351 -1.681 1.00 0.00 C ATOM 675 C LEU A 45 20.907 2.577 -0.786 1.00 0.00 C ATOM 676 O LEU A 45 20.765 3.705 -1.265 1.00 0.00 O ATOM 677 CB LEU A 45 19.670 0.555 -1.553 1.00 0.00 C ATOM 678 CG LEU A 45 19.108 0.224 -2.938 1.00 0.00 C ATOM 679 CD1 LEU A 45 18.782 1.514 -3.699 1.00 0.00 C ATOM 680 CD2 LEU A 45 20.129 -0.610 -3.718 1.00 0.00 C ATOM 0 H LEU A 45 21.866 -0.461 -1.123 1.00 0.00 H new ATOM 0 HA LEU A 45 21.100 1.674 -2.714 1.00 0.00 H new ATOM 0 HB2 LEU A 45 19.852 -0.365 -0.998 1.00 0.00 H new ATOM 0 HB3 LEU A 45 18.939 1.130 -0.985 1.00 0.00 H new ATOM 0 HG LEU A 45 18.189 -0.351 -2.825 1.00 0.00 H new ATOM 0 HD11 LEU A 45 18.383 1.265 -4.682 1.00 0.00 H new ATOM 0 HD12 LEU A 45 18.042 2.088 -3.142 1.00 0.00 H new ATOM 0 HD13 LEU A 45 19.689 2.107 -3.815 1.00 0.00 H new ATOM 0 HD21 LEU A 45 19.729 -0.846 -4.704 1.00 0.00 H new ATOM 0 HD22 LEU A 45 21.054 -0.044 -3.827 1.00 0.00 H new ATOM 0 HD23 LEU A 45 20.332 -1.535 -3.178 1.00 0.00 H new ATOM 692 N HIS A 46 21.010 2.355 0.517 1.00 0.00 N ATOM 693 CA HIS A 46 20.961 3.463 1.463 1.00 0.00 C ATOM 694 C HIS A 46 19.816 4.410 1.114 1.00 0.00 C ATOM 695 O HIS A 46 18.815 4.384 1.811 1.00 0.00 O ATOM 696 CB HIS A 46 22.284 4.234 1.433 1.00 0.00 C ATOM 697 CG HIS A 46 22.020 5.706 1.614 1.00 0.00 C ATOM 698 ND1 HIS A 46 21.215 6.195 2.632 1.00 0.00 N ATOM 699 CD2 HIS A 46 22.453 6.809 0.918 1.00 0.00 C ATOM 700 CE1 HIS A 46 21.189 7.536 2.520 1.00 0.00 C ATOM 701 NE2 HIS A 46 21.927 7.963 1.492 1.00 0.00 N ATOM 0 H HIS A 46 21.126 1.434 0.939 1.00 0.00 H new ATOM 0 HA HIS A 46 20.797 3.058 2.462 1.00 0.00 H new ATOM 0 HB2 HIS A 46 22.944 3.874 2.222 1.00 0.00 H new ATOM 0 HB3 HIS A 46 22.795 4.060 0.486 1.00 0.00 H new ATOM 0 HD2 HIS A 46 23.103 6.784 0.056 1.00 0.00 H new ATOM 0 HE1 HIS A 46 20.638 8.188 3.182 1.00 0.00 H new ATOM 0 HE2 HIS A 46 22.074 8.927 1.192 1.00 0.00 H new TER 709 HIS A 46