USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=11 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 Set 1.1: A 34 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 37 THR OG1 : rot 180:sc= -0.301 USER MOD Single : A 1 ALA N :NH3+ -146:sc= -0.991 (180deg=-1.48) USER MOD Single : A 3 ASN : amide:sc= -0.0566 K(o=-0.057,f=-0.81) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.0321 K(o=-0.032,f=-2.2!) USER MOD Single : A 8 SER OG : rot 32:sc= 0.0244 USER MOD Single : A 17 GLN : amide:sc= -0.0994 X(o=-0.099,f=-0.3) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -137:sc= -0.653! (180deg=-1.24!) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.526! 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 -162:sc= -0.738 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 146:sc= -0.092 (180deg=-0.679) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= -3.76! C(o=-3.8!,f=-5.1!) USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 8.557 -17.972 2.378 1.00 0.00 N ATOM 2 CA ALA A 1 8.349 -18.854 3.560 1.00 0.00 C ATOM 3 C ALA A 1 8.896 -18.168 4.807 1.00 0.00 C ATOM 4 O ALA A 1 8.320 -18.280 5.889 1.00 0.00 O ATOM 5 CB ALA A 1 9.073 -20.182 3.335 1.00 0.00 C ATOM 0 H1 ALA A 1 7.767 -18.092 1.712 1.00 0.00 H new ATOM 0 H2 ALA A 1 8.601 -16.980 2.688 1.00 0.00 H new ATOM 0 H3 ALA A 1 9.449 -18.227 1.907 1.00 0.00 H new ATOM 0 HA ALA A 1 7.284 -19.044 3.695 1.00 0.00 H new ATOM 0 HB1 ALA A 1 8.922 -20.829 4.199 1.00 0.00 H new ATOM 0 HB2 ALA A 1 8.675 -20.667 2.444 1.00 0.00 H new ATOM 0 HB3 ALA A 1 10.139 -19.997 3.202 1.00 0.00 H new ATOM 10 N ASP A 2 10.010 -17.459 4.645 1.00 0.00 N ATOM 11 CA ASP A 2 10.628 -16.757 5.766 1.00 0.00 C ATOM 12 C ASP A 2 10.442 -15.250 5.620 1.00 0.00 C ATOM 13 O ASP A 2 9.385 -14.785 5.192 1.00 0.00 O ATOM 14 CB ASP A 2 12.120 -17.087 5.829 1.00 0.00 C ATOM 15 CG ASP A 2 12.827 -16.544 4.591 1.00 0.00 C ATOM 16 OD1 ASP A 2 12.689 -17.150 3.542 1.00 0.00 O ATOM 17 OD2 ASP A 2 13.495 -15.531 4.712 1.00 0.00 O ATOM 0 H ASP A 2 10.500 -17.356 3.756 1.00 0.00 H new ATOM 0 HA ASP A 2 10.146 -17.083 6.687 1.00 0.00 H new ATOM 0 HB2 ASP A 2 12.559 -16.654 6.728 1.00 0.00 H new ATOM 0 HB3 ASP A 2 12.260 -18.166 5.894 1.00 0.00 H new ATOM 22 N ASN A 3 11.474 -14.493 5.978 1.00 0.00 N ATOM 23 CA ASN A 3 11.415 -13.041 5.882 1.00 0.00 C ATOM 24 C ASN A 3 12.206 -12.552 4.675 1.00 0.00 C ATOM 25 O ASN A 3 13.312 -12.029 4.817 1.00 0.00 O ATOM 26 CB ASN A 3 11.985 -12.409 7.154 1.00 0.00 C ATOM 27 CG ASN A 3 11.154 -12.830 8.362 1.00 0.00 C ATOM 28 OD1 ASN A 3 11.188 -13.993 8.765 1.00 0.00 O ATOM 29 ND2 ASN A 3 10.406 -11.949 8.966 1.00 0.00 N ATOM 0 H ASN A 3 12.356 -14.859 6.335 1.00 0.00 H new ATOM 0 HA ASN A 3 10.372 -12.747 5.765 1.00 0.00 H new ATOM 0 HB2 ASN A 3 13.022 -12.717 7.290 1.00 0.00 H new ATOM 0 HB3 ASN A 3 11.984 -11.323 7.062 1.00 0.00 H new ATOM 0 HD21 ASN A 3 9.847 -12.223 9.774 1.00 0.00 H new ATOM 0 HD22 ASN A 3 10.380 -10.986 8.630 1.00 0.00 H new ATOM 36 N LYS A 4 11.633 -12.732 3.486 1.00 0.00 N ATOM 37 CA LYS A 4 12.295 -12.308 2.254 1.00 0.00 C ATOM 38 C LYS A 4 11.492 -11.209 1.562 1.00 0.00 C ATOM 39 O LYS A 4 11.154 -10.197 2.172 1.00 0.00 O ATOM 40 CB LYS A 4 12.455 -13.506 1.314 1.00 0.00 C ATOM 41 CG LYS A 4 11.107 -14.218 1.162 1.00 0.00 C ATOM 42 CD LYS A 4 11.156 -15.147 -0.052 1.00 0.00 C ATOM 43 CE LYS A 4 9.920 -16.048 -0.055 1.00 0.00 C ATOM 44 NZ LYS A 4 10.066 -17.087 -1.113 1.00 0.00 N ATOM 0 H LYS A 4 10.719 -13.165 3.350 1.00 0.00 H new ATOM 0 HA LYS A 4 13.278 -11.911 2.506 1.00 0.00 H new ATOM 0 HB2 LYS A 4 12.814 -13.173 0.340 1.00 0.00 H new ATOM 0 HB3 LYS A 4 13.200 -14.196 1.710 1.00 0.00 H new ATOM 0 HG2 LYS A 4 10.882 -14.790 2.062 1.00 0.00 H new ATOM 0 HG3 LYS A 4 10.308 -13.486 1.041 1.00 0.00 H new ATOM 0 HD2 LYS A 4 11.194 -14.561 -0.970 1.00 0.00 H new ATOM 0 HD3 LYS A 4 12.061 -15.753 -0.023 1.00 0.00 H new ATOM 0 HE2 LYS A 4 9.799 -16.521 0.920 1.00 0.00 H new ATOM 0 HE3 LYS A 4 9.024 -15.454 -0.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.226 -17.700 -1.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 10.162 -16.627 -2.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 10.912 -17.660 -0.922 1.00 0.00 H new ATOM 58 N CYS A 5 11.187 -11.420 0.286 1.00 0.00 N ATOM 59 CA CYS A 5 10.423 -10.449 -0.479 1.00 0.00 C ATOM 60 C CYS A 5 8.945 -10.525 -0.118 1.00 0.00 C ATOM 61 O CYS A 5 8.098 -9.974 -0.819 1.00 0.00 O ATOM 62 CB CYS A 5 10.600 -10.711 -1.977 1.00 0.00 C ATOM 63 SG CYS A 5 11.825 -12.021 -2.231 1.00 0.00 S ATOM 0 H CYS A 5 11.458 -12.253 -0.237 1.00 0.00 H new ATOM 0 HA CYS A 5 10.792 -9.452 -0.238 1.00 0.00 H new ATOM 0 HB2 CYS A 5 9.647 -11.001 -2.420 1.00 0.00 H new ATOM 0 HB3 CYS A 5 10.921 -9.798 -2.480 1.00 0.00 H new ATOM 68 N GLU A 6 8.643 -11.211 0.983 1.00 0.00 N ATOM 69 CA GLU A 6 7.262 -11.352 1.432 1.00 0.00 C ATOM 70 C GLU A 6 7.047 -10.605 2.744 1.00 0.00 C ATOM 71 O GLU A 6 5.935 -10.568 3.273 1.00 0.00 O ATOM 72 CB GLU A 6 6.922 -12.830 1.620 1.00 0.00 C ATOM 73 CG GLU A 6 7.811 -13.424 2.714 1.00 0.00 C ATOM 74 CD GLU A 6 7.081 -13.392 4.053 1.00 0.00 C ATOM 75 OE1 GLU A 6 6.067 -14.058 4.168 1.00 0.00 O ATOM 76 OE2 GLU A 6 7.549 -12.701 4.944 1.00 0.00 O ATOM 0 H GLU A 6 9.332 -11.674 1.576 1.00 0.00 H new ATOM 0 HA GLU A 6 6.607 -10.924 0.673 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.872 -12.941 1.890 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.069 -13.370 0.684 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.078 -14.450 2.460 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.741 -12.861 2.784 1.00 0.00 H new ATOM 83 N ASN A 7 8.116 -10.010 3.264 1.00 0.00 N ATOM 84 CA ASN A 7 8.031 -9.265 4.516 1.00 0.00 C ATOM 85 C ASN A 7 7.459 -7.873 4.271 1.00 0.00 C ATOM 86 O ASN A 7 6.347 -7.563 4.700 1.00 0.00 O ATOM 87 CB ASN A 7 9.419 -9.146 5.148 1.00 0.00 C ATOM 88 CG ASN A 7 9.292 -8.732 6.609 1.00 0.00 C ATOM 89 OD1 ASN A 7 8.181 -8.591 7.121 1.00 0.00 O ATOM 90 ND2 ASN A 7 10.369 -8.525 7.315 1.00 0.00 N ATOM 0 H ASN A 7 9.044 -10.028 2.842 1.00 0.00 H new ATOM 0 HA ASN A 7 7.369 -9.803 5.195 1.00 0.00 H new ATOM 0 HB2 ASN A 7 9.944 -10.099 5.076 1.00 0.00 H new ATOM 0 HB3 ASN A 7 10.014 -8.412 4.604 1.00 0.00 H new ATOM 0 HD21 ASN A 7 10.292 -8.246 8.293 1.00 0.00 H new ATOM 0 HD22 ASN A 7 11.288 -8.642 6.889 1.00 0.00 H new ATOM 97 N SER A 8 8.226 -7.038 3.577 1.00 0.00 N ATOM 98 CA SER A 8 7.784 -5.680 3.279 1.00 0.00 C ATOM 99 C SER A 8 8.332 -5.220 1.931 1.00 0.00 C ATOM 100 O SER A 8 9.298 -5.784 1.417 1.00 0.00 O ATOM 101 CB SER A 8 8.255 -4.724 4.375 1.00 0.00 C ATOM 102 OG SER A 8 7.217 -4.557 5.332 1.00 0.00 O ATOM 0 H SER A 8 9.149 -7.275 3.213 1.00 0.00 H new ATOM 0 HA SER A 8 6.695 -5.675 3.236 1.00 0.00 H new ATOM 0 HB2 SER A 8 9.150 -5.118 4.857 1.00 0.00 H new ATOM 0 HB3 SER A 8 8.524 -3.761 3.942 1.00 0.00 H new ATOM 0 HG SER A 8 6.695 -5.384 5.396 1.00 0.00 H new ATOM 108 N LEU A 9 7.709 -4.192 1.363 1.00 0.00 N ATOM 109 CA LEU A 9 8.144 -3.667 0.075 1.00 0.00 C ATOM 110 C LEU A 9 9.571 -3.137 0.169 1.00 0.00 C ATOM 111 O LEU A 9 10.354 -3.267 -0.772 1.00 0.00 O ATOM 112 CB LEU A 9 7.208 -2.542 -0.374 1.00 0.00 C ATOM 113 CG LEU A 9 5.761 -3.039 -0.341 1.00 0.00 C ATOM 114 CD1 LEU A 9 4.941 -2.162 0.603 1.00 0.00 C ATOM 115 CD2 LEU A 9 5.167 -2.965 -1.749 1.00 0.00 C ATOM 0 H LEU A 9 6.908 -3.710 1.771 1.00 0.00 H new ATOM 0 HA LEU A 9 8.115 -4.476 -0.655 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.322 -1.677 0.280 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.469 -2.217 -1.381 1.00 0.00 H new ATOM 0 HG LEU A 9 5.739 -4.070 0.011 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.911 -2.517 0.626 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.364 -2.212 1.606 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.962 -1.130 0.252 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.136 -3.319 -1.728 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.190 -1.933 -2.100 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.751 -3.590 -2.424 1.00 0.00 H new ATOM 127 N ARG A 10 9.903 -2.544 1.311 1.00 0.00 N ATOM 128 CA ARG A 10 11.241 -2.002 1.518 1.00 0.00 C ATOM 129 C ARG A 10 12.297 -3.065 1.230 1.00 0.00 C ATOM 130 O ARG A 10 13.303 -2.794 0.579 1.00 0.00 O ATOM 131 CB ARG A 10 11.388 -1.514 2.961 1.00 0.00 C ATOM 132 CG ARG A 10 10.438 -0.339 3.202 1.00 0.00 C ATOM 133 CD ARG A 10 10.162 -0.205 4.700 1.00 0.00 C ATOM 134 NE ARG A 10 11.398 -0.361 5.457 1.00 0.00 N ATOM 135 CZ ARG A 10 12.274 0.635 5.556 1.00 0.00 C ATOM 136 NH1 ARG A 10 12.034 1.775 4.970 1.00 0.00 N ATOM 137 NH2 ARG A 10 13.373 0.470 6.240 1.00 0.00 N ATOM 0 H ARG A 10 9.269 -2.427 2.102 1.00 0.00 H new ATOM 0 HA ARG A 10 11.385 -1.165 0.834 1.00 0.00 H new ATOM 0 HB2 ARG A 10 11.164 -2.324 3.655 1.00 0.00 H new ATOM 0 HB3 ARG A 10 12.417 -1.208 3.150 1.00 0.00 H new ATOM 0 HG2 ARG A 10 10.877 0.582 2.819 1.00 0.00 H new ATOM 0 HG3 ARG A 10 9.504 -0.496 2.662 1.00 0.00 H new ATOM 0 HD2 ARG A 10 9.719 0.769 4.910 1.00 0.00 H new ATOM 0 HD3 ARG A 10 9.438 -0.958 5.012 1.00 0.00 H new ATOM 0 HE ARG A 10 11.594 -1.249 5.919 1.00 0.00 H new ATOM 0 HH11 ARG A 10 11.175 1.903 4.436 1.00 0.00 H new ATOM 0 HH12 ARG A 10 12.706 2.539 5.046 1.00 0.00 H new ATOM 0 HH21 ARG A 10 13.560 -0.422 6.698 1.00 0.00 H new ATOM 0 HH22 ARG A 10 14.045 1.233 6.317 1.00 0.00 H new ATOM 151 N ARG A 11 12.060 -4.275 1.720 1.00 0.00 N ATOM 152 CA ARG A 11 13.000 -5.373 1.513 1.00 0.00 C ATOM 153 C ARG A 11 13.006 -5.805 0.051 1.00 0.00 C ATOM 154 O ARG A 11 14.059 -6.112 -0.509 1.00 0.00 O ATOM 155 CB ARG A 11 12.619 -6.562 2.398 1.00 0.00 C ATOM 156 CG ARG A 11 12.084 -6.054 3.739 1.00 0.00 C ATOM 157 CD ARG A 11 13.083 -5.069 4.350 1.00 0.00 C ATOM 158 NE ARG A 11 12.964 -5.064 5.801 1.00 0.00 N ATOM 159 CZ ARG A 11 13.568 -4.135 6.536 1.00 0.00 C ATOM 160 NH1 ARG A 11 14.282 -3.208 5.959 1.00 0.00 N ATOM 161 NH2 ARG A 11 13.447 -4.152 7.835 1.00 0.00 N ATOM 0 H ARG A 11 11.231 -4.522 2.260 1.00 0.00 H new ATOM 0 HA ARG A 11 13.998 -5.027 1.781 1.00 0.00 H new ATOM 0 HB2 ARG A 11 11.864 -7.171 1.901 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.487 -7.201 2.560 1.00 0.00 H new ATOM 0 HG2 ARG A 11 11.119 -5.567 3.596 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.922 -6.891 4.418 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.098 -5.344 4.062 1.00 0.00 H new ATOM 0 HD3 ARG A 11 12.902 -4.067 3.960 1.00 0.00 H new ATOM 0 HE ARG A 11 12.408 -5.785 6.261 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.377 -3.196 4.944 1.00 0.00 H new ATOM 0 HH12 ARG A 11 14.745 -2.496 6.523 1.00 0.00 H new ATOM 0 HH21 ARG A 11 12.889 -4.877 8.286 1.00 0.00 H new ATOM 0 HH22 ARG A 11 13.910 -3.440 8.400 1.00 0.00 H new ATOM 175 N GLU A 12 11.828 -5.826 -0.558 1.00 0.00 N ATOM 176 CA GLU A 12 11.711 -6.223 -1.957 1.00 0.00 C ATOM 177 C GLU A 12 12.473 -5.255 -2.855 1.00 0.00 C ATOM 178 O GLU A 12 13.156 -5.672 -3.791 1.00 0.00 O ATOM 179 CB GLU A 12 10.236 -6.250 -2.369 1.00 0.00 C ATOM 180 CG GLU A 12 10.127 -6.586 -3.857 1.00 0.00 C ATOM 181 CD GLU A 12 8.880 -7.425 -4.113 1.00 0.00 C ATOM 182 OE1 GLU A 12 8.762 -8.475 -3.505 1.00 0.00 O ATOM 183 OE2 GLU A 12 8.061 -7.004 -4.914 1.00 0.00 O ATOM 0 H GLU A 12 10.946 -5.575 -0.111 1.00 0.00 H new ATOM 0 HA GLU A 12 12.140 -7.219 -2.070 1.00 0.00 H new ATOM 0 HB2 GLU A 12 9.696 -6.990 -1.778 1.00 0.00 H new ATOM 0 HB3 GLU A 12 9.774 -5.283 -2.169 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.084 -5.668 -4.443 1.00 0.00 H new ATOM 0 HG3 GLU A 12 11.014 -7.130 -4.181 1.00 0.00 H new ATOM 190 N ILE A 13 12.355 -3.963 -2.563 1.00 0.00 N ATOM 191 CA ILE A 13 13.039 -2.947 -3.354 1.00 0.00 C ATOM 192 C ILE A 13 14.530 -2.938 -3.038 1.00 0.00 C ATOM 193 O ILE A 13 15.362 -2.823 -3.936 1.00 0.00 O ATOM 194 CB ILE A 13 12.445 -1.570 -3.058 1.00 0.00 C ATOM 195 CG1 ILE A 13 10.963 -1.561 -3.446 1.00 0.00 C ATOM 196 CG2 ILE A 13 13.189 -0.508 -3.867 1.00 0.00 C ATOM 197 CD1 ILE A 13 10.210 -0.555 -2.575 1.00 0.00 C ATOM 0 H ILE A 13 11.797 -3.598 -1.791 1.00 0.00 H new ATOM 0 HA ILE A 13 12.904 -3.182 -4.410 1.00 0.00 H new ATOM 0 HB ILE A 13 12.545 -1.352 -1.995 1.00 0.00 H new ATOM 0 HG12 ILE A 13 10.854 -1.299 -4.498 1.00 0.00 H new ATOM 0 HG13 ILE A 13 10.538 -2.557 -3.320 1.00 0.00 H new ATOM 0 HG21 ILE A 13 12.765 0.474 -3.656 1.00 0.00 H new ATOM 0 HG22 ILE A 13 14.244 -0.514 -3.593 1.00 0.00 H new ATOM 0 HG23 ILE A 13 13.089 -0.725 -4.931 1.00 0.00 H new ATOM 0 HD11 ILE A 13 9.156 -0.550 -2.853 1.00 0.00 H new ATOM 0 HD12 ILE A 13 10.308 -0.837 -1.527 1.00 0.00 H new ATOM 0 HD13 ILE A 13 10.629 0.440 -2.724 1.00 0.00 H new ATOM 209 N ALA A 14 14.859 -3.069 -1.757 1.00 0.00 N ATOM 210 CA ALA A 14 16.251 -3.085 -1.331 1.00 0.00 C ATOM 211 C ALA A 14 17.047 -4.109 -2.135 1.00 0.00 C ATOM 212 O ALA A 14 17.862 -3.755 -2.989 1.00 0.00 O ATOM 213 CB ALA A 14 16.344 -3.407 0.151 1.00 0.00 C ATOM 0 H ALA A 14 14.183 -3.165 -1.000 1.00 0.00 H new ATOM 0 HA ALA A 14 16.674 -2.096 -1.508 1.00 0.00 H new ATOM 0 HB1 ALA A 14 17.390 -3.416 0.456 1.00 0.00 H new ATOM 0 HB2 ALA A 14 15.806 -2.651 0.722 1.00 0.00 H new ATOM 0 HB3 ALA A 14 15.903 -4.386 0.339 1.00 0.00 H new ATOM 219 N CYS A 15 16.807 -5.380 -1.849 1.00 0.00 N ATOM 220 CA CYS A 15 17.502 -6.460 -2.544 1.00 0.00 C ATOM 221 C CYS A 15 17.270 -6.364 -4.047 1.00 0.00 C ATOM 222 O CYS A 15 18.139 -6.721 -4.842 1.00 0.00 O ATOM 223 CB CYS A 15 17.015 -7.816 -2.031 1.00 0.00 C ATOM 224 SG CYS A 15 18.259 -8.529 -0.926 1.00 0.00 S ATOM 0 H CYS A 15 16.139 -5.691 -1.143 1.00 0.00 H new ATOM 0 HA CYS A 15 18.570 -6.365 -2.347 1.00 0.00 H new ATOM 0 HB2 CYS A 15 16.069 -7.698 -1.502 1.00 0.00 H new ATOM 0 HB3 CYS A 15 16.830 -8.488 -2.869 1.00 0.00 H new ATOM 229 N GLY A 16 16.094 -5.875 -4.429 1.00 0.00 N ATOM 230 CA GLY A 16 15.761 -5.729 -5.839 1.00 0.00 C ATOM 231 C GLY A 16 16.756 -4.818 -6.542 1.00 0.00 C ATOM 232 O GLY A 16 17.734 -5.289 -7.129 1.00 0.00 O ATOM 0 H GLY A 16 15.361 -5.575 -3.786 1.00 0.00 H new ATOM 0 HA2 GLY A 16 15.757 -6.708 -6.319 1.00 0.00 H new ATOM 0 HA3 GLY A 16 14.755 -5.321 -5.939 1.00 0.00 H new ATOM 236 N GLN A 17 16.505 -3.511 -6.471 1.00 0.00 N ATOM 237 CA GLN A 17 17.385 -2.531 -7.102 1.00 0.00 C ATOM 238 C GLN A 17 18.838 -2.982 -7.024 1.00 0.00 C ATOM 239 O GLN A 17 19.566 -2.955 -8.019 1.00 0.00 O ATOM 240 CB GLN A 17 17.240 -1.175 -6.418 1.00 0.00 C ATOM 241 CG GLN A 17 15.853 -0.599 -6.716 1.00 0.00 C ATOM 242 CD GLN A 17 15.978 0.624 -7.618 1.00 0.00 C ATOM 243 OE1 GLN A 17 16.789 1.512 -7.352 1.00 0.00 O ATOM 244 NE2 GLN A 17 15.220 0.724 -8.675 1.00 0.00 N ATOM 0 H GLN A 17 15.703 -3.109 -5.985 1.00 0.00 H new ATOM 0 HA GLN A 17 17.097 -2.443 -8.150 1.00 0.00 H new ATOM 0 HB2 GLN A 17 17.378 -1.282 -5.342 1.00 0.00 H new ATOM 0 HB3 GLN A 17 18.013 -0.493 -6.772 1.00 0.00 H new ATOM 0 HG2 GLN A 17 15.233 -1.354 -7.198 1.00 0.00 H new ATOM 0 HG3 GLN A 17 15.356 -0.325 -5.785 1.00 0.00 H new ATOM 0 HE21 GLN A 17 14.549 -0.013 -8.893 1.00 0.00 H new ATOM 0 HE22 GLN A 17 15.298 1.539 -9.283 1.00 0.00 H new ATOM 253 N CYS A 18 19.252 -3.410 -5.836 1.00 0.00 N ATOM 254 CA CYS A 18 20.621 -3.869 -5.638 1.00 0.00 C ATOM 255 C CYS A 18 21.075 -4.732 -6.811 1.00 0.00 C ATOM 256 O CYS A 18 21.900 -4.315 -7.605 1.00 0.00 O ATOM 257 CB CYS A 18 20.720 -4.678 -4.344 1.00 0.00 C ATOM 258 SG CYS A 18 22.439 -5.175 -4.067 1.00 0.00 S ATOM 0 H CYS A 18 18.665 -3.448 -5.003 1.00 0.00 H new ATOM 0 HA CYS A 18 21.268 -2.994 -5.572 1.00 0.00 H new ATOM 0 HB2 CYS A 18 20.363 -4.083 -3.503 1.00 0.00 H new ATOM 0 HB3 CYS A 18 20.081 -5.559 -4.405 1.00 0.00 H new ATOM 263 N ARG A 19 20.545 -5.943 -6.898 1.00 0.00 N ATOM 264 CA ARG A 19 20.923 -6.862 -7.960 1.00 0.00 C ATOM 265 C ARG A 19 20.382 -6.388 -9.305 1.00 0.00 C ATOM 266 O ARG A 19 20.572 -7.048 -10.326 1.00 0.00 O ATOM 267 CB ARG A 19 20.392 -8.258 -7.655 1.00 0.00 C ATOM 268 CG ARG A 19 21.395 -9.015 -6.780 1.00 0.00 C ATOM 269 CD ARG A 19 21.629 -8.241 -5.485 1.00 0.00 C ATOM 270 NE ARG A 19 22.826 -7.415 -5.609 1.00 0.00 N ATOM 271 CZ ARG A 19 23.987 -7.792 -5.074 1.00 0.00 C ATOM 272 NH1 ARG A 19 24.076 -8.928 -4.434 1.00 0.00 N ATOM 273 NH2 ARG A 19 25.040 -7.032 -5.196 1.00 0.00 N ATOM 0 H ARG A 19 19.852 -6.312 -6.246 1.00 0.00 H new ATOM 0 HA ARG A 19 22.011 -6.892 -8.015 1.00 0.00 H new ATOM 0 HB2 ARG A 19 19.431 -8.188 -7.145 1.00 0.00 H new ATOM 0 HB3 ARG A 19 20.222 -8.803 -8.583 1.00 0.00 H new ATOM 0 HG2 ARG A 19 21.018 -10.013 -6.556 1.00 0.00 H new ATOM 0 HG3 ARG A 19 22.336 -9.143 -7.315 1.00 0.00 H new ATOM 0 HD2 ARG A 19 20.765 -7.614 -5.265 1.00 0.00 H new ATOM 0 HD3 ARG A 19 21.740 -8.935 -4.652 1.00 0.00 H new ATOM 0 HE ARG A 19 22.773 -6.531 -6.115 1.00 0.00 H new ATOM 0 HH11 ARG A 19 23.256 -9.528 -4.343 1.00 0.00 H new ATOM 0 HH12 ARG A 19 24.965 -9.215 -4.025 1.00 0.00 H new ATOM 0 HH21 ARG A 19 24.975 -6.148 -5.701 1.00 0.00 H new ATOM 0 HH22 ARG A 19 25.928 -7.321 -4.786 1.00 0.00 H new ATOM 287 N ASP A 20 19.691 -5.257 -9.290 1.00 0.00 N ATOM 288 CA ASP A 20 19.113 -4.714 -10.511 1.00 0.00 C ATOM 289 C ASP A 20 20.014 -3.636 -11.107 1.00 0.00 C ATOM 290 O ASP A 20 19.798 -3.199 -12.239 1.00 0.00 O ATOM 291 CB ASP A 20 17.738 -4.116 -10.216 1.00 0.00 C ATOM 292 CG ASP A 20 16.720 -4.602 -11.238 1.00 0.00 C ATOM 293 OD1 ASP A 20 17.007 -4.510 -12.417 1.00 0.00 O ATOM 294 OD2 ASP A 20 15.664 -5.060 -10.825 1.00 0.00 O ATOM 0 H ASP A 20 19.518 -4.701 -8.453 1.00 0.00 H new ATOM 0 HA ASP A 20 19.015 -5.527 -11.230 1.00 0.00 H new ATOM 0 HB2 ASP A 20 17.419 -4.398 -9.213 1.00 0.00 H new ATOM 0 HB3 ASP A 20 17.795 -3.028 -10.238 1.00 0.00 H new ATOM 299 N LYS A 21 21.021 -3.215 -10.339 1.00 0.00 N ATOM 300 CA LYS A 21 21.939 -2.187 -10.802 1.00 0.00 C ATOM 301 C LYS A 21 23.323 -2.775 -11.038 1.00 0.00 C ATOM 302 O LYS A 21 24.102 -2.247 -11.829 1.00 0.00 O ATOM 303 CB LYS A 21 22.020 -1.059 -9.769 1.00 0.00 C ATOM 304 CG LYS A 21 23.025 -1.426 -8.684 1.00 0.00 C ATOM 305 CD LYS A 21 22.808 -0.551 -7.455 1.00 0.00 C ATOM 306 CE LYS A 21 23.008 0.916 -7.838 1.00 0.00 C ATOM 307 NZ LYS A 21 23.453 1.685 -6.642 1.00 0.00 N ATOM 0 H LYS A 21 21.216 -3.570 -9.403 1.00 0.00 H new ATOM 0 HA LYS A 21 21.567 -1.785 -11.745 1.00 0.00 H new ATOM 0 HB2 LYS A 21 22.318 -0.129 -10.254 1.00 0.00 H new ATOM 0 HB3 LYS A 21 21.039 -0.887 -9.326 1.00 0.00 H new ATOM 0 HG2 LYS A 21 22.916 -2.477 -8.416 1.00 0.00 H new ATOM 0 HG3 LYS A 21 24.040 -1.296 -9.058 1.00 0.00 H new ATOM 0 HD2 LYS A 21 21.804 -0.702 -7.060 1.00 0.00 H new ATOM 0 HD3 LYS A 21 23.506 -0.832 -6.667 1.00 0.00 H new ATOM 0 HE2 LYS A 21 23.749 0.998 -8.633 1.00 0.00 H new ATOM 0 HE3 LYS A 21 22.078 1.332 -8.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 23.589 2.683 -6.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 22.731 1.617 -5.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 24.350 1.293 -6.291 1.00 0.00 H new ATOM 321 N VAL A 22 23.621 -3.871 -10.347 1.00 0.00 N ATOM 322 CA VAL A 22 24.912 -4.528 -10.490 1.00 0.00 C ATOM 323 C VAL A 22 24.745 -5.874 -11.186 1.00 0.00 C ATOM 324 O VAL A 22 25.425 -6.162 -12.173 1.00 0.00 O ATOM 325 CB VAL A 22 25.544 -4.735 -9.117 1.00 0.00 C ATOM 326 CG1 VAL A 22 26.338 -3.490 -8.718 1.00 0.00 C ATOM 327 CG2 VAL A 22 24.469 -5.010 -8.077 1.00 0.00 C ATOM 0 H VAL A 22 22.988 -4.320 -9.685 1.00 0.00 H new ATOM 0 HA VAL A 22 25.562 -3.895 -11.094 1.00 0.00 H new ATOM 0 HB VAL A 22 26.215 -5.592 -9.167 1.00 0.00 H new ATOM 0 HG11 VAL A 22 26.787 -3.644 -7.737 1.00 0.00 H new ATOM 0 HG12 VAL A 22 27.123 -3.309 -9.452 1.00 0.00 H new ATOM 0 HG13 VAL A 22 25.670 -2.629 -8.681 1.00 0.00 H new ATOM 0 HG21 VAL A 22 24.935 -5.156 -7.102 1.00 0.00 H new ATOM 0 HG22 VAL A 22 23.784 -4.163 -8.029 1.00 0.00 H new ATOM 0 HG23 VAL A 22 23.917 -5.908 -8.353 1.00 0.00 H new ATOM 337 N LYS A 23 23.840 -6.702 -10.667 1.00 0.00 N ATOM 338 CA LYS A 23 23.595 -8.016 -11.250 1.00 0.00 C ATOM 339 C LYS A 23 22.348 -7.993 -12.125 1.00 0.00 C ATOM 340 O LYS A 23 22.241 -7.188 -13.049 1.00 0.00 O ATOM 341 CB LYS A 23 23.424 -9.051 -10.138 1.00 0.00 C ATOM 342 CG LYS A 23 24.567 -8.914 -9.129 1.00 0.00 C ATOM 343 CD LYS A 23 25.904 -9.145 -9.836 1.00 0.00 C ATOM 344 CE LYS A 23 26.943 -9.627 -8.821 1.00 0.00 C ATOM 345 NZ LYS A 23 26.726 -11.074 -8.539 1.00 0.00 N ATOM 0 H LYS A 23 23.269 -6.487 -9.850 1.00 0.00 H new ATOM 0 HA LYS A 23 24.450 -8.284 -11.870 1.00 0.00 H new ATOM 0 HB2 LYS A 23 22.466 -8.908 -9.639 1.00 0.00 H new ATOM 0 HB3 LYS A 23 23.417 -10.056 -10.560 1.00 0.00 H new ATOM 0 HG2 LYS A 23 24.550 -7.923 -8.677 1.00 0.00 H new ATOM 0 HG3 LYS A 23 24.441 -9.635 -8.321 1.00 0.00 H new ATOM 0 HD2 LYS A 23 25.785 -9.883 -10.629 1.00 0.00 H new ATOM 0 HD3 LYS A 23 26.242 -8.222 -10.308 1.00 0.00 H new ATOM 0 HE2 LYS A 23 27.949 -9.468 -9.210 1.00 0.00 H new ATOM 0 HE3 LYS A 23 26.863 -9.050 -7.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 26.814 -11.246 -7.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 25.775 -11.351 -8.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 27.438 -11.637 -9.047 1.00 0.00 H new ATOM 359 N THR A 24 21.407 -8.883 -11.827 1.00 0.00 N ATOM 360 CA THR A 24 20.169 -8.957 -12.593 1.00 0.00 C ATOM 361 C THR A 24 19.042 -9.524 -11.736 1.00 0.00 C ATOM 362 O THR A 24 19.219 -9.774 -10.542 1.00 0.00 O ATOM 363 CB THR A 24 20.370 -9.840 -13.826 1.00 0.00 C ATOM 364 OG1 THR A 24 19.109 -10.102 -14.429 1.00 0.00 O ATOM 365 CG2 THR A 24 21.023 -11.158 -13.411 1.00 0.00 C ATOM 0 H THR A 24 21.477 -9.559 -11.066 1.00 0.00 H new ATOM 0 HA THR A 24 19.898 -7.950 -12.909 1.00 0.00 H new ATOM 0 HB THR A 24 21.015 -9.327 -14.540 1.00 0.00 H new ATOM 0 HG1 THR A 24 19.236 -10.666 -15.220 1.00 0.00 H new ATOM 0 HG21 THR A 24 21.166 -11.786 -14.290 1.00 0.00 H new ATOM 0 HG22 THR A 24 21.989 -10.956 -12.949 1.00 0.00 H new ATOM 0 HG23 THR A 24 20.380 -11.674 -12.697 1.00 0.00 H new ATOM 373 N ASP A 25 17.882 -9.729 -12.354 1.00 0.00 N ATOM 374 CA ASP A 25 16.733 -10.270 -11.638 1.00 0.00 C ATOM 375 C ASP A 25 17.002 -11.707 -11.207 1.00 0.00 C ATOM 376 O ASP A 25 16.288 -12.259 -10.369 1.00 0.00 O ATOM 377 CB ASP A 25 15.493 -10.228 -12.534 1.00 0.00 C ATOM 378 CG ASP A 25 14.365 -9.484 -11.828 1.00 0.00 C ATOM 379 OD1 ASP A 25 14.419 -8.265 -11.790 1.00 0.00 O ATOM 380 OD2 ASP A 25 13.465 -10.143 -11.334 1.00 0.00 O ATOM 0 H ASP A 25 17.714 -9.530 -13.340 1.00 0.00 H new ATOM 0 HA ASP A 25 16.560 -9.661 -10.750 1.00 0.00 H new ATOM 0 HB2 ASP A 25 15.731 -9.735 -13.476 1.00 0.00 H new ATOM 0 HB3 ASP A 25 15.175 -11.242 -12.777 1.00 0.00 H new ATOM 385 N GLY A 26 18.037 -12.310 -11.783 1.00 0.00 N ATOM 386 CA GLY A 26 18.393 -13.685 -11.448 1.00 0.00 C ATOM 387 C GLY A 26 19.032 -13.760 -10.067 1.00 0.00 C ATOM 388 O GLY A 26 18.591 -14.518 -9.208 1.00 0.00 O ATOM 0 H GLY A 26 18.640 -11.872 -12.479 1.00 0.00 H new ATOM 0 HA2 GLY A 26 17.502 -14.313 -11.475 1.00 0.00 H new ATOM 0 HA3 GLY A 26 19.083 -14.078 -12.194 1.00 0.00 H new ATOM 392 N TYR A 27 20.077 -12.966 -9.857 1.00 0.00 N ATOM 393 CA TYR A 27 20.769 -12.954 -8.573 1.00 0.00 C ATOM 394 C TYR A 27 19.843 -12.448 -7.469 1.00 0.00 C ATOM 395 O TYR A 27 19.907 -12.907 -6.326 1.00 0.00 O ATOM 396 CB TYR A 27 22.005 -12.057 -8.657 1.00 0.00 C ATOM 397 CG TYR A 27 23.193 -12.877 -9.100 1.00 0.00 C ATOM 398 CD1 TYR A 27 23.101 -13.682 -10.241 1.00 0.00 C ATOM 399 CD2 TYR A 27 24.388 -12.832 -8.370 1.00 0.00 C ATOM 400 CE1 TYR A 27 24.202 -14.443 -10.652 1.00 0.00 C ATOM 401 CE2 TYR A 27 25.489 -13.592 -8.782 1.00 0.00 C ATOM 402 CZ TYR A 27 25.396 -14.397 -9.923 1.00 0.00 C ATOM 403 OH TYR A 27 26.482 -15.147 -10.328 1.00 0.00 O ATOM 0 H TYR A 27 20.461 -12.327 -10.553 1.00 0.00 H new ATOM 0 HA TYR A 27 21.074 -13.973 -8.335 1.00 0.00 H new ATOM 0 HB2 TYR A 27 21.829 -11.243 -9.360 1.00 0.00 H new ATOM 0 HB3 TYR A 27 22.205 -11.603 -7.686 1.00 0.00 H new ATOM 0 HD1 TYR A 27 22.180 -13.716 -10.805 1.00 0.00 H new ATOM 0 HD2 TYR A 27 24.460 -12.211 -7.489 1.00 0.00 H new ATOM 0 HE1 TYR A 27 24.130 -15.066 -11.532 1.00 0.00 H new ATOM 0 HE2 TYR A 27 26.410 -13.557 -8.219 1.00 0.00 H new ATOM 0 HH TYR A 27 27.230 -14.999 -9.712 1.00 0.00 H new ATOM 413 N PHE A 28 18.980 -11.499 -7.816 1.00 0.00 N ATOM 414 CA PHE A 28 18.046 -10.942 -6.844 1.00 0.00 C ATOM 415 C PHE A 28 17.464 -12.046 -5.966 1.00 0.00 C ATOM 416 O PHE A 28 17.122 -11.814 -4.806 1.00 0.00 O ATOM 417 CB PHE A 28 16.913 -10.214 -7.570 1.00 0.00 C ATOM 418 CG PHE A 28 15.630 -10.376 -6.791 1.00 0.00 C ATOM 419 CD1 PHE A 28 15.408 -9.607 -5.643 1.00 0.00 C ATOM 420 CD2 PHE A 28 14.664 -11.295 -7.217 1.00 0.00 C ATOM 421 CE1 PHE A 28 14.218 -9.756 -4.920 1.00 0.00 C ATOM 422 CE2 PHE A 28 13.474 -11.445 -6.494 1.00 0.00 C ATOM 423 CZ PHE A 28 13.251 -10.676 -5.346 1.00 0.00 C ATOM 0 H PHE A 28 18.908 -11.103 -8.753 1.00 0.00 H new ATOM 0 HA PHE A 28 18.585 -10.237 -6.211 1.00 0.00 H new ATOM 0 HB2 PHE A 28 17.155 -9.157 -7.676 1.00 0.00 H new ATOM 0 HB3 PHE A 28 16.794 -10.616 -8.576 1.00 0.00 H new ATOM 0 HD1 PHE A 28 16.154 -8.899 -5.315 1.00 0.00 H new ATOM 0 HD2 PHE A 28 14.836 -11.888 -8.103 1.00 0.00 H new ATOM 0 HE1 PHE A 28 14.046 -9.162 -4.035 1.00 0.00 H new ATOM 0 HE2 PHE A 28 12.728 -12.154 -6.822 1.00 0.00 H new ATOM 0 HZ PHE A 28 12.333 -10.792 -4.788 1.00 0.00 H new ATOM 433 N TYR A 29 17.356 -13.246 -6.524 1.00 0.00 N ATOM 434 CA TYR A 29 16.816 -14.378 -5.780 1.00 0.00 C ATOM 435 C TYR A 29 17.668 -14.662 -4.547 1.00 0.00 C ATOM 436 O TYR A 29 17.152 -14.765 -3.434 1.00 0.00 O ATOM 437 CB TYR A 29 16.777 -15.620 -6.672 1.00 0.00 C ATOM 438 CG TYR A 29 15.454 -15.681 -7.394 1.00 0.00 C ATOM 439 CD1 TYR A 29 14.341 -16.255 -6.768 1.00 0.00 C ATOM 440 CD2 TYR A 29 15.338 -15.163 -8.690 1.00 0.00 C ATOM 441 CE1 TYR A 29 13.112 -16.312 -7.437 1.00 0.00 C ATOM 442 CE2 TYR A 29 14.109 -15.219 -9.359 1.00 0.00 C ATOM 443 CZ TYR A 29 12.996 -15.794 -8.732 1.00 0.00 C ATOM 444 OH TYR A 29 11.786 -15.850 -9.391 1.00 0.00 O ATOM 0 H TYR A 29 17.633 -13.460 -7.482 1.00 0.00 H new ATOM 0 HA TYR A 29 15.804 -14.129 -5.461 1.00 0.00 H new ATOM 0 HB2 TYR A 29 17.595 -15.589 -7.392 1.00 0.00 H new ATOM 0 HB3 TYR A 29 16.916 -16.518 -6.070 1.00 0.00 H new ATOM 0 HD1 TYR A 29 14.430 -16.654 -5.768 1.00 0.00 H new ATOM 0 HD2 TYR A 29 16.196 -14.720 -9.173 1.00 0.00 H new ATOM 0 HE1 TYR A 29 12.254 -16.756 -6.954 1.00 0.00 H new ATOM 0 HE2 TYR A 29 14.019 -14.819 -10.358 1.00 0.00 H new ATOM 0 HH TYR A 29 11.878 -15.446 -10.279 1.00 0.00 H new ATOM 454 N GLU A 30 18.974 -14.793 -4.751 1.00 0.00 N ATOM 455 CA GLU A 30 19.885 -15.065 -3.646 1.00 0.00 C ATOM 456 C GLU A 30 19.861 -13.917 -2.640 1.00 0.00 C ATOM 457 O GLU A 30 20.150 -14.107 -1.462 1.00 0.00 O ATOM 458 CB GLU A 30 21.306 -15.261 -4.183 1.00 0.00 C ATOM 459 CG GLU A 30 22.049 -13.921 -4.195 1.00 0.00 C ATOM 460 CD GLU A 30 23.274 -14.005 -5.091 1.00 0.00 C ATOM 461 OE1 GLU A 30 23.435 -15.018 -5.750 1.00 0.00 O ATOM 462 OE2 GLU A 30 24.035 -13.053 -5.107 1.00 0.00 O ATOM 0 H GLU A 30 19.423 -14.716 -5.664 1.00 0.00 H new ATOM 0 HA GLU A 30 19.563 -15.976 -3.141 1.00 0.00 H new ATOM 0 HB2 GLU A 30 21.843 -15.979 -3.563 1.00 0.00 H new ATOM 0 HB3 GLU A 30 21.269 -15.675 -5.191 1.00 0.00 H new ATOM 0 HG2 GLU A 30 21.385 -13.132 -4.549 1.00 0.00 H new ATOM 0 HG3 GLU A 30 22.349 -13.655 -3.181 1.00 0.00 H new ATOM 469 N CYS A 31 19.543 -12.720 -3.126 1.00 0.00 N ATOM 470 CA CYS A 31 19.503 -11.546 -2.262 1.00 0.00 C ATOM 471 C CYS A 31 18.321 -11.629 -1.305 1.00 0.00 C ATOM 472 O CYS A 31 18.418 -11.230 -0.146 1.00 0.00 O ATOM 473 CB CYS A 31 19.391 -10.278 -3.112 1.00 0.00 C ATOM 474 SG CYS A 31 19.862 -8.843 -2.118 1.00 0.00 S ATOM 0 H CYS A 31 19.312 -12.539 -4.103 1.00 0.00 H new ATOM 0 HA CYS A 31 20.424 -11.511 -1.680 1.00 0.00 H new ATOM 0 HB2 CYS A 31 20.037 -10.356 -3.987 1.00 0.00 H new ATOM 0 HB3 CYS A 31 18.371 -10.161 -3.478 1.00 0.00 H new ATOM 479 N CYS A 32 17.205 -12.155 -1.798 1.00 0.00 N ATOM 480 CA CYS A 32 16.008 -12.291 -0.976 1.00 0.00 C ATOM 481 C CYS A 32 16.159 -13.454 -0.001 1.00 0.00 C ATOM 482 O CYS A 32 15.701 -13.386 1.139 1.00 0.00 O ATOM 483 CB CYS A 32 14.785 -12.524 -1.866 1.00 0.00 C ATOM 484 SG CYS A 32 13.558 -11.225 -1.567 1.00 0.00 S ATOM 0 H CYS A 32 17.104 -12.492 -2.755 1.00 0.00 H new ATOM 0 HA CYS A 32 15.873 -11.370 -0.409 1.00 0.00 H new ATOM 0 HB2 CYS A 32 15.081 -12.524 -2.915 1.00 0.00 H new ATOM 0 HB3 CYS A 32 14.352 -13.502 -1.657 1.00 0.00 H new ATOM 489 N THR A 33 16.799 -14.524 -0.459 1.00 0.00 N ATOM 490 CA THR A 33 17.001 -15.701 0.379 1.00 0.00 C ATOM 491 C THR A 33 18.189 -15.497 1.315 1.00 0.00 C ATOM 492 O THR A 33 18.040 -15.527 2.537 1.00 0.00 O ATOM 493 CB THR A 33 17.246 -16.932 -0.497 1.00 0.00 C ATOM 494 OG1 THR A 33 18.466 -16.772 -1.206 1.00 0.00 O ATOM 495 CG2 THR A 33 16.093 -17.092 -1.490 1.00 0.00 C ATOM 0 H THR A 33 17.185 -14.601 -1.400 1.00 0.00 H new ATOM 0 HA THR A 33 16.103 -15.854 0.978 1.00 0.00 H new ATOM 0 HB THR A 33 17.306 -17.820 0.132 1.00 0.00 H new ATOM 0 HG1 THR A 33 18.489 -17.396 -1.962 1.00 0.00 H new ATOM 0 HG21 THR A 33 16.269 -17.969 -2.113 1.00 0.00 H new ATOM 0 HG22 THR A 33 15.158 -17.216 -0.944 1.00 0.00 H new ATOM 0 HG23 THR A 33 16.030 -16.205 -2.121 1.00 0.00 H new ATOM 503 N SER A 34 19.366 -15.295 0.734 1.00 0.00 N ATOM 504 CA SER A 34 20.573 -15.092 1.526 1.00 0.00 C ATOM 505 C SER A 34 20.444 -13.842 2.389 1.00 0.00 C ATOM 506 O SER A 34 19.959 -12.807 1.933 1.00 0.00 O ATOM 507 CB SER A 34 21.786 -14.956 0.605 1.00 0.00 C ATOM 508 OG SER A 34 22.932 -15.484 1.257 1.00 0.00 O ATOM 0 H SER A 34 19.510 -15.267 -0.275 1.00 0.00 H new ATOM 0 HA SER A 34 20.707 -15.956 2.177 1.00 0.00 H new ATOM 0 HB2 SER A 34 21.608 -15.487 -0.330 1.00 0.00 H new ATOM 0 HB3 SER A 34 21.948 -13.909 0.351 1.00 0.00 H new ATOM 0 HG SER A 34 23.711 -15.400 0.669 1.00 0.00 H new ATOM 514 N ASP A 35 20.879 -13.945 3.640 1.00 0.00 N ATOM 515 CA ASP A 35 20.806 -12.817 4.561 1.00 0.00 C ATOM 516 C ASP A 35 22.075 -11.974 4.480 1.00 0.00 C ATOM 517 O ASP A 35 22.013 -10.745 4.440 1.00 0.00 O ATOM 518 CB ASP A 35 20.618 -13.322 5.993 1.00 0.00 C ATOM 519 CG ASP A 35 20.051 -12.209 6.868 1.00 0.00 C ATOM 520 OD1 ASP A 35 20.112 -11.064 6.450 1.00 0.00 O ATOM 521 OD2 ASP A 35 19.565 -12.518 7.944 1.00 0.00 O ATOM 0 H ASP A 35 21.284 -14.793 4.038 1.00 0.00 H new ATOM 0 HA ASP A 35 19.954 -12.198 4.279 1.00 0.00 H new ATOM 0 HB2 ASP A 35 19.945 -14.180 6.000 1.00 0.00 H new ATOM 0 HB3 ASP A 35 21.572 -13.662 6.396 1.00 0.00 H new ATOM 526 N SER A 36 23.222 -12.642 4.460 1.00 0.00 N ATOM 527 CA SER A 36 24.501 -11.944 4.388 1.00 0.00 C ATOM 528 C SER A 36 24.550 -11.040 3.160 1.00 0.00 C ATOM 529 O SER A 36 25.326 -10.085 3.112 1.00 0.00 O ATOM 530 CB SER A 36 25.645 -12.955 4.327 1.00 0.00 C ATOM 531 OG SER A 36 26.886 -12.261 4.342 1.00 0.00 O ATOM 0 H SER A 36 23.294 -13.659 4.492 1.00 0.00 H new ATOM 0 HA SER A 36 24.609 -11.329 5.281 1.00 0.00 H new ATOM 0 HB2 SER A 36 25.587 -13.639 5.174 1.00 0.00 H new ATOM 0 HB3 SER A 36 25.564 -13.559 3.423 1.00 0.00 H new ATOM 0 HG SER A 36 27.622 -12.907 4.305 1.00 0.00 H new ATOM 537 N THR A 37 23.722 -11.351 2.169 1.00 0.00 N ATOM 538 CA THR A 37 23.683 -10.562 0.945 1.00 0.00 C ATOM 539 C THR A 37 22.771 -9.350 1.115 1.00 0.00 C ATOM 540 O THR A 37 23.104 -8.247 0.681 1.00 0.00 O ATOM 541 CB THR A 37 23.179 -11.423 -0.216 1.00 0.00 C ATOM 542 OG1 THR A 37 23.895 -12.651 -0.238 1.00 0.00 O ATOM 543 CG2 THR A 37 23.393 -10.682 -1.537 1.00 0.00 C ATOM 0 H THR A 37 23.073 -12.138 2.189 1.00 0.00 H new ATOM 0 HA THR A 37 24.693 -10.214 0.728 1.00 0.00 H new ATOM 0 HB THR A 37 22.116 -11.623 -0.084 1.00 0.00 H new ATOM 0 HG1 THR A 37 23.573 -13.204 -0.980 1.00 0.00 H new ATOM 0 HG21 THR A 37 23.033 -11.297 -2.362 1.00 0.00 H new ATOM 0 HG22 THR A 37 22.843 -9.741 -1.520 1.00 0.00 H new ATOM 0 HG23 THR A 37 24.455 -10.479 -1.672 1.00 0.00 H new ATOM 551 N PHE A 38 21.621 -9.565 1.747 1.00 0.00 N ATOM 552 CA PHE A 38 20.670 -8.483 1.967 1.00 0.00 C ATOM 553 C PHE A 38 21.338 -7.322 2.695 1.00 0.00 C ATOM 554 O PHE A 38 21.198 -6.164 2.299 1.00 0.00 O ATOM 555 CB PHE A 38 19.483 -8.990 2.789 1.00 0.00 C ATOM 556 CG PHE A 38 18.935 -7.863 3.629 1.00 0.00 C ATOM 557 CD1 PHE A 38 19.455 -7.626 4.907 1.00 0.00 C ATOM 558 CD2 PHE A 38 17.907 -7.056 3.130 1.00 0.00 C ATOM 559 CE1 PHE A 38 18.946 -6.581 5.687 1.00 0.00 C ATOM 560 CE2 PHE A 38 17.397 -6.010 3.911 1.00 0.00 C ATOM 561 CZ PHE A 38 17.916 -5.773 5.188 1.00 0.00 C ATOM 0 H PHE A 38 21.328 -10.471 2.113 1.00 0.00 H new ATOM 0 HA PHE A 38 20.316 -8.132 0.997 1.00 0.00 H new ATOM 0 HB2 PHE A 38 18.707 -9.375 2.128 1.00 0.00 H new ATOM 0 HB3 PHE A 38 19.796 -9.816 3.428 1.00 0.00 H new ATOM 0 HD1 PHE A 38 20.249 -8.249 5.291 1.00 0.00 H new ATOM 0 HD2 PHE A 38 17.507 -7.239 2.144 1.00 0.00 H new ATOM 0 HE1 PHE A 38 19.347 -6.398 6.673 1.00 0.00 H new ATOM 0 HE2 PHE A 38 16.603 -5.387 3.527 1.00 0.00 H new ATOM 0 HZ PHE A 38 17.523 -4.967 5.790 1.00 0.00 H new ATOM 571 N LYS A 39 22.074 -7.639 3.756 1.00 0.00 N ATOM 572 CA LYS A 39 22.768 -6.614 4.528 1.00 0.00 C ATOM 573 C LYS A 39 23.816 -5.920 3.665 1.00 0.00 C ATOM 574 O LYS A 39 24.181 -4.771 3.918 1.00 0.00 O ATOM 575 CB LYS A 39 23.438 -7.244 5.749 1.00 0.00 C ATOM 576 CG LYS A 39 23.428 -6.247 6.909 1.00 0.00 C ATOM 577 CD LYS A 39 24.176 -6.845 8.103 1.00 0.00 C ATOM 578 CE LYS A 39 23.368 -6.609 9.380 1.00 0.00 C ATOM 579 NZ LYS A 39 22.085 -7.364 9.303 1.00 0.00 N ATOM 0 H LYS A 39 22.205 -8.591 4.099 1.00 0.00 H new ATOM 0 HA LYS A 39 22.039 -5.875 4.860 1.00 0.00 H new ATOM 0 HB2 LYS A 39 22.913 -8.156 6.035 1.00 0.00 H new ATOM 0 HB3 LYS A 39 24.463 -7.528 5.509 1.00 0.00 H new ATOM 0 HG2 LYS A 39 23.898 -5.312 6.603 1.00 0.00 H new ATOM 0 HG3 LYS A 39 22.402 -6.011 7.191 1.00 0.00 H new ATOM 0 HD2 LYS A 39 24.332 -7.913 7.950 1.00 0.00 H new ATOM 0 HD3 LYS A 39 25.162 -6.389 8.194 1.00 0.00 H new ATOM 0 HE2 LYS A 39 23.940 -6.931 10.250 1.00 0.00 H new ATOM 0 HE3 LYS A 39 23.169 -5.545 9.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 21.819 -7.695 10.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 21.338 -6.743 8.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 22.201 -8.182 8.671 1.00 0.00 H new ATOM 593 N LYS A 40 24.305 -6.628 2.652 1.00 0.00 N ATOM 594 CA LYS A 40 25.308 -6.066 1.753 1.00 0.00 C ATOM 595 C LYS A 40 24.643 -5.380 0.563 1.00 0.00 C ATOM 596 O LYS A 40 25.283 -4.637 -0.180 1.00 0.00 O ATOM 597 CB LYS A 40 26.241 -7.174 1.257 1.00 0.00 C ATOM 598 CG LYS A 40 27.500 -6.548 0.650 1.00 0.00 C ATOM 599 CD LYS A 40 28.670 -6.713 1.621 1.00 0.00 C ATOM 600 CE LYS A 40 29.159 -8.162 1.590 1.00 0.00 C ATOM 601 NZ LYS A 40 29.354 -8.651 2.984 1.00 0.00 N ATOM 0 H LYS A 40 24.026 -7.585 2.434 1.00 0.00 H new ATOM 0 HA LYS A 40 25.887 -5.323 2.302 1.00 0.00 H new ATOM 0 HB2 LYS A 40 26.511 -7.833 2.082 1.00 0.00 H new ATOM 0 HB3 LYS A 40 25.732 -7.787 0.513 1.00 0.00 H new ATOM 0 HG2 LYS A 40 27.733 -7.025 -0.302 1.00 0.00 H new ATOM 0 HG3 LYS A 40 27.331 -5.491 0.444 1.00 0.00 H new ATOM 0 HD2 LYS A 40 29.481 -6.038 1.347 1.00 0.00 H new ATOM 0 HD3 LYS A 40 28.359 -6.445 2.631 1.00 0.00 H new ATOM 0 HE2 LYS A 40 28.435 -8.790 1.071 1.00 0.00 H new ATOM 0 HE3 LYS A 40 30.095 -8.229 1.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 29.686 -9.636 2.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 30.060 -8.057 3.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 28.452 -8.601 3.499 1.00 0.00 H new ATOM 615 N CYS A 41 23.352 -5.641 0.383 1.00 0.00 N ATOM 616 CA CYS A 41 22.612 -5.044 -0.722 1.00 0.00 C ATOM 617 C CYS A 41 21.855 -3.804 -0.255 1.00 0.00 C ATOM 618 O CYS A 41 21.523 -2.932 -1.056 1.00 0.00 O ATOM 619 CB CYS A 41 21.623 -6.062 -1.297 1.00 0.00 C ATOM 620 SG CYS A 41 22.300 -6.760 -2.824 1.00 0.00 S ATOM 0 H CYS A 41 22.801 -6.256 0.982 1.00 0.00 H new ATOM 0 HA CYS A 41 23.323 -4.751 -1.494 1.00 0.00 H new ATOM 0 HB2 CYS A 41 21.438 -6.855 -0.572 1.00 0.00 H new ATOM 0 HB3 CYS A 41 20.665 -5.582 -1.497 1.00 0.00 H new ATOM 625 N GLN A 42 21.594 -3.730 1.048 1.00 0.00 N ATOM 626 CA GLN A 42 20.884 -2.591 1.611 1.00 0.00 C ATOM 627 C GLN A 42 21.815 -1.388 1.726 1.00 0.00 C ATOM 628 O GLN A 42 21.381 -0.242 1.609 1.00 0.00 O ATOM 629 CB GLN A 42 20.333 -2.950 2.995 1.00 0.00 C ATOM 630 CG GLN A 42 21.480 -2.986 4.007 1.00 0.00 C ATOM 631 CD GLN A 42 21.693 -1.598 4.600 1.00 0.00 C ATOM 632 OE1 GLN A 42 22.823 -1.114 4.663 1.00 0.00 O ATOM 633 NE2 GLN A 42 20.667 -0.925 5.046 1.00 0.00 N ATOM 0 H GLN A 42 21.863 -4.442 1.728 1.00 0.00 H new ATOM 0 HA GLN A 42 20.057 -2.335 0.948 1.00 0.00 H new ATOM 0 HB2 GLN A 42 19.586 -2.218 3.302 1.00 0.00 H new ATOM 0 HB3 GLN A 42 19.834 -3.919 2.960 1.00 0.00 H new ATOM 0 HG2 GLN A 42 21.254 -3.699 4.800 1.00 0.00 H new ATOM 0 HG3 GLN A 42 22.394 -3.328 3.522 1.00 0.00 H new ATOM 0 HE21 GLN A 42 19.731 -1.327 4.993 1.00 0.00 H new ATOM 0 HE22 GLN A 42 20.801 0.003 5.447 1.00 0.00 H new ATOM 642 N ASP A 43 23.100 -1.657 1.941 1.00 0.00 N ATOM 643 CA ASP A 43 24.085 -0.588 2.059 1.00 0.00 C ATOM 644 C ASP A 43 24.128 0.234 0.776 1.00 0.00 C ATOM 645 O ASP A 43 24.225 1.461 0.815 1.00 0.00 O ATOM 646 CB ASP A 43 25.469 -1.181 2.336 1.00 0.00 C ATOM 647 CG ASP A 43 26.422 -0.086 2.795 1.00 0.00 C ATOM 648 OD1 ASP A 43 26.410 0.227 3.975 1.00 0.00 O ATOM 649 OD2 ASP A 43 27.149 0.427 1.961 1.00 0.00 O ATOM 0 H ASP A 43 23.481 -2.599 2.036 1.00 0.00 H new ATOM 0 HA ASP A 43 23.798 0.061 2.887 1.00 0.00 H new ATOM 0 HB2 ASP A 43 25.396 -1.955 3.100 1.00 0.00 H new ATOM 0 HB3 ASP A 43 25.856 -1.658 1.436 1.00 0.00 H new ATOM 654 N LEU A 44 24.048 -0.448 -0.367 1.00 0.00 N ATOM 655 CA LEU A 44 24.078 0.233 -1.655 1.00 0.00 C ATOM 656 C LEU A 44 22.865 1.142 -1.799 1.00 0.00 C ATOM 657 O LEU A 44 23.000 2.329 -2.094 1.00 0.00 O ATOM 658 CB LEU A 44 24.089 -0.798 -2.787 1.00 0.00 C ATOM 659 CG LEU A 44 25.500 -1.367 -2.943 1.00 0.00 C ATOM 660 CD1 LEU A 44 26.437 -0.286 -3.497 1.00 0.00 C ATOM 661 CD2 LEU A 44 26.019 -1.838 -1.582 1.00 0.00 C ATOM 0 H LEU A 44 23.963 -1.463 -0.424 1.00 0.00 H new ATOM 0 HA LEU A 44 24.982 0.840 -1.711 1.00 0.00 H new ATOM 0 HB2 LEU A 44 23.384 -1.600 -2.570 1.00 0.00 H new ATOM 0 HB3 LEU A 44 23.767 -0.334 -3.719 1.00 0.00 H new ATOM 0 HG LEU A 44 25.470 -2.210 -3.633 1.00 0.00 H new ATOM 0 HD11 LEU A 44 27.441 -0.696 -3.606 1.00 0.00 H new ATOM 0 HD12 LEU A 44 26.073 0.047 -4.469 1.00 0.00 H new ATOM 0 HD13 LEU A 44 26.463 0.560 -2.810 1.00 0.00 H new ATOM 0 HD21 LEU A 44 27.025 -2.243 -1.696 1.00 0.00 H new ATOM 0 HD22 LEU A 44 26.043 -0.996 -0.891 1.00 0.00 H new ATOM 0 HD23 LEU A 44 25.359 -2.611 -1.189 1.00 0.00 H new ATOM 673 N LEU A 45 21.681 0.578 -1.590 1.00 0.00 N ATOM 674 CA LEU A 45 20.457 1.353 -1.697 1.00 0.00 C ATOM 675 C LEU A 45 20.436 2.483 -0.681 1.00 0.00 C ATOM 676 O LEU A 45 20.179 3.636 -1.026 1.00 0.00 O ATOM 677 CB LEU A 45 19.239 0.443 -1.480 1.00 0.00 C ATOM 678 CG LEU A 45 18.528 0.192 -2.812 1.00 0.00 C ATOM 679 CD1 LEU A 45 18.064 1.522 -3.407 1.00 0.00 C ATOM 680 CD2 LEU A 45 19.490 -0.507 -3.780 1.00 0.00 C ATOM 0 H LEU A 45 21.546 -0.404 -1.348 1.00 0.00 H new ATOM 0 HA LEU A 45 20.417 1.786 -2.697 1.00 0.00 H new ATOM 0 HB2 LEU A 45 19.556 -0.504 -1.044 1.00 0.00 H new ATOM 0 HB3 LEU A 45 18.551 0.906 -0.773 1.00 0.00 H new ATOM 0 HG LEU A 45 17.659 -0.445 -2.646 1.00 0.00 H new ATOM 0 HD11 LEU A 45 17.558 1.340 -4.355 1.00 0.00 H new ATOM 0 HD12 LEU A 45 17.376 2.009 -2.716 1.00 0.00 H new ATOM 0 HD13 LEU A 45 18.927 2.167 -3.574 1.00 0.00 H new ATOM 0 HD21 LEU A 45 18.985 -0.686 -4.729 1.00 0.00 H new ATOM 0 HD22 LEU A 45 20.362 0.126 -3.947 1.00 0.00 H new ATOM 0 HD23 LEU A 45 19.808 -1.458 -3.353 1.00 0.00 H new ATOM 692 N HIS A 46 20.714 2.139 0.571 1.00 0.00 N ATOM 693 CA HIS A 46 20.731 3.139 1.634 1.00 0.00 C ATOM 694 C HIS A 46 19.367 3.810 1.764 1.00 0.00 C ATOM 695 O HIS A 46 18.392 3.097 1.926 1.00 0.00 O ATOM 696 CB HIS A 46 21.796 4.198 1.338 1.00 0.00 C ATOM 697 CG HIS A 46 22.201 4.875 2.619 1.00 0.00 C ATOM 698 ND1 HIS A 46 21.458 5.904 3.177 1.00 0.00 N ATOM 699 CD2 HIS A 46 23.267 4.681 3.461 1.00 0.00 C ATOM 700 CE1 HIS A 46 22.082 6.287 4.307 1.00 0.00 C ATOM 701 NE2 HIS A 46 23.190 5.574 4.526 1.00 0.00 N ATOM 0 H HIS A 46 20.928 1.189 0.874 1.00 0.00 H new ATOM 0 HA HIS A 46 20.967 2.638 2.573 1.00 0.00 H new ATOM 0 HB2 HIS A 46 22.664 3.735 0.869 1.00 0.00 H new ATOM 0 HB3 HIS A 46 21.407 4.933 0.633 1.00 0.00 H new ATOM 0 HD2 HIS A 46 24.047 3.947 3.319 1.00 0.00 H new ATOM 0 HE1 HIS A 46 21.730 7.074 4.957 1.00 0.00 H new ATOM 0 HE2 HIS A 46 23.840 5.664 5.306 1.00 0.00 H new TER 709 HIS A 46