USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 232 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.432 X(o=-0.43,f=-0.1) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0605 K(o=-0.06,f=-0.68) USER MOD Single : A 32 THR OG1 : rot -170:sc= -0.444 USER MOD ----------------------------------------------------------------- ATOM 48 N LYS A 4 -4.051 -3.277 -2.496 1.00 0.00 N ATOM 49 CA LYS A 4 -3.436 -2.070 -1.909 1.00 0.00 C ATOM 50 C LYS A 4 -4.494 -1.061 -1.406 1.00 0.00 C ATOM 51 O LYS A 4 -4.797 -0.096 -2.109 1.00 0.00 O ATOM 52 CB LYS A 4 -2.487 -1.454 -2.947 1.00 0.00 C ATOM 53 CG LYS A 4 -1.717 -0.214 -2.439 1.00 0.00 C ATOM 54 CD LYS A 4 -1.139 0.578 -3.618 1.00 0.00 C ATOM 55 CE LYS A 4 -2.213 1.495 -4.228 1.00 0.00 C ATOM 56 NZ LYS A 4 -2.087 1.595 -5.699 1.00 0.00 N ATOM 0 HA LYS A 4 -2.865 -2.349 -1.024 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.769 -2.211 -3.261 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.063 -1.175 -3.830 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.384 0.423 -1.857 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.912 -0.526 -1.773 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.291 1.175 -3.282 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -0.765 -0.109 -4.377 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.202 1.114 -3.974 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.132 2.489 -3.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.830 2.222 -6.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.153 1.983 -5.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.190 0.650 -6.121 1.00 0.00 H new ATOM 70 N PRO A 5 -5.068 -1.278 -0.207 1.00 0.00 N ATOM 71 CA PRO A 5 -6.053 -0.362 0.347 1.00 0.00 C ATOM 72 C PRO A 5 -5.406 0.991 0.656 1.00 0.00 C ATOM 73 O PRO A 5 -4.190 1.081 0.800 1.00 0.00 O ATOM 74 CB PRO A 5 -6.605 -1.053 1.597 1.00 0.00 C ATOM 75 CG PRO A 5 -5.525 -2.054 2.015 1.00 0.00 C ATOM 76 CD PRO A 5 -4.654 -2.268 0.776 1.00 0.00 C ATOM 0 HA PRO A 5 -6.862 -0.146 -0.351 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -6.802 -0.332 2.391 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.548 -1.557 1.384 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -4.935 -1.668 2.846 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.969 -2.992 2.348 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -3.598 -2.151 1.021 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -4.780 -3.277 0.385 1.00 0.00 H new ATOM 84 N GLU A 6 -6.222 2.044 0.761 1.00 0.00 N ATOM 85 CA GLU A 6 -5.779 3.427 0.974 1.00 0.00 C ATOM 86 C GLU A 6 -6.886 4.170 1.740 1.00 0.00 C ATOM 87 O GLU A 6 -7.986 4.358 1.217 1.00 0.00 O ATOM 88 CB GLU A 6 -5.442 4.152 -0.354 1.00 0.00 C ATOM 89 CG GLU A 6 -4.785 3.276 -1.439 1.00 0.00 C ATOM 90 CD GLU A 6 -4.443 4.039 -2.724 1.00 0.00 C ATOM 91 OE1 GLU A 6 -5.367 4.248 -3.541 1.00 0.00 O ATOM 92 OE2 GLU A 6 -3.245 4.357 -2.909 1.00 0.00 O ATOM 0 H GLU A 6 -7.236 1.957 0.699 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.855 3.417 1.552 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -6.361 4.575 -0.760 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.777 4.987 -0.133 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.873 2.836 -1.035 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -5.456 2.452 -1.684 1.00 0.00 H new ATOM 99 N ALA A 7 -6.622 4.522 3.004 1.00 0.00 N ATOM 100 CA ALA A 7 -7.546 5.259 3.870 1.00 0.00 C ATOM 101 C ALA A 7 -6.778 5.937 5.026 1.00 0.00 C ATOM 102 O ALA A 7 -6.721 5.394 6.131 1.00 0.00 O ATOM 103 CB ALA A 7 -8.644 4.310 4.384 1.00 0.00 C ATOM 0 H ALA A 7 -5.739 4.296 3.462 1.00 0.00 H new ATOM 0 HA ALA A 7 -8.029 6.051 3.298 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.329 4.861 5.028 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -9.194 3.897 3.538 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -8.188 3.499 4.951 1.00 0.00 H new ATOM 109 N PRO A 8 -6.134 7.097 4.789 1.00 0.00 N ATOM 110 CA PRO A 8 -5.414 7.806 5.837 1.00 0.00 C ATOM 111 C PRO A 8 -6.387 8.405 6.857 1.00 0.00 C ATOM 112 O PRO A 8 -7.400 9.001 6.496 1.00 0.00 O ATOM 113 CB PRO A 8 -4.578 8.874 5.134 1.00 0.00 C ATOM 114 CG PRO A 8 -5.248 9.080 3.771 1.00 0.00 C ATOM 115 CD PRO A 8 -6.135 7.853 3.546 1.00 0.00 C ATOM 0 HA PRO A 8 -4.768 7.138 6.407 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.561 9.801 5.708 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -3.543 8.551 5.019 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.839 9.996 3.762 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.503 9.173 2.980 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -7.148 8.153 3.277 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.754 7.246 2.725 1.00 0.00 H new ATOM 123 N GLY A 9 -6.044 8.248 8.135 1.00 0.00 N ATOM 124 CA GLY A 9 -6.776 8.788 9.279 1.00 0.00 C ATOM 125 C GLY A 9 -5.952 9.851 10.005 1.00 0.00 C ATOM 126 O GLY A 9 -5.231 10.624 9.379 1.00 0.00 O ATOM 0 H GLY A 9 -5.216 7.720 8.412 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.718 9.221 8.941 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.025 7.982 9.969 1.00 0.00 H new ATOM 130 N GLU A 10 -6.040 9.863 11.337 1.00 0.00 N ATOM 131 CA GLU A 10 -5.339 10.809 12.221 1.00 0.00 C ATOM 132 C GLU A 10 -4.169 10.150 12.976 1.00 0.00 C ATOM 133 O GLU A 10 -3.773 10.598 14.049 1.00 0.00 O ATOM 134 CB GLU A 10 -6.368 11.488 13.149 1.00 0.00 C ATOM 135 CG GLU A 10 -7.117 12.627 12.440 1.00 0.00 C ATOM 136 CD GLU A 10 -6.199 13.836 12.193 1.00 0.00 C ATOM 137 OE1 GLU A 10 -6.119 14.679 13.110 1.00 0.00 O ATOM 138 OE2 GLU A 10 -5.580 13.900 11.106 1.00 0.00 O ATOM 0 H GLU A 10 -6.617 9.196 11.850 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.867 11.584 11.617 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.085 10.746 13.500 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.859 11.881 14.029 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.512 12.268 11.489 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.971 12.934 13.044 1.00 0.00 H new ATOM 145 N ASP A 11 -3.612 9.071 12.413 1.00 0.00 N ATOM 146 CA ASP A 11 -2.474 8.337 12.971 1.00 0.00 C ATOM 147 C ASP A 11 -1.680 7.665 11.837 1.00 0.00 C ATOM 148 O ASP A 11 -1.751 6.458 11.644 1.00 0.00 O ATOM 149 CB ASP A 11 -2.982 7.338 14.036 1.00 0.00 C ATOM 150 CG ASP A 11 -1.900 6.894 15.031 1.00 0.00 C ATOM 151 OD1 ASP A 11 -1.159 7.784 15.517 1.00 0.00 O ATOM 152 OD2 ASP A 11 -1.867 5.679 15.346 1.00 0.00 O ATOM 0 H ASP A 11 -3.950 8.676 11.535 1.00 0.00 H new ATOM 0 HA ASP A 11 -1.785 9.017 13.472 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -3.804 7.795 14.587 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -3.384 6.458 13.534 1.00 0.00 H new ATOM 157 N ALA A 12 -0.958 8.455 11.031 1.00 0.00 N ATOM 158 CA ALA A 12 -0.107 7.940 9.958 1.00 0.00 C ATOM 159 C ALA A 12 1.016 8.932 9.624 1.00 0.00 C ATOM 160 O ALA A 12 0.759 10.097 9.319 1.00 0.00 O ATOM 161 CB ALA A 12 -0.954 7.612 8.721 1.00 0.00 C ATOM 0 H ALA A 12 -0.950 9.472 11.108 1.00 0.00 H new ATOM 0 HA ALA A 12 0.365 7.019 10.299 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.309 7.230 7.930 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.698 6.858 8.979 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.457 8.515 8.375 1.00 0.00 H new ATOM 167 N SER A 13 2.263 8.455 9.686 1.00 0.00 N ATOM 168 CA SER A 13 3.466 9.210 9.325 1.00 0.00 C ATOM 169 C SER A 13 4.064 8.691 8.012 1.00 0.00 C ATOM 170 O SER A 13 3.540 7.755 7.403 1.00 0.00 O ATOM 171 CB SER A 13 4.488 9.146 10.473 1.00 0.00 C ATOM 172 OG SER A 13 4.828 10.457 10.865 1.00 0.00 O ATOM 0 H SER A 13 2.469 7.506 9.998 1.00 0.00 H new ATOM 0 HA SER A 13 3.194 10.253 9.166 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.070 8.598 11.318 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.379 8.607 10.153 1.00 0.00 H new ATOM 0 HG SER A 13 5.478 10.421 11.598 1.00 0.00 H new ATOM 178 N ALA A 14 5.205 9.256 7.600 1.00 0.00 N ATOM 179 CA ALA A 14 5.978 8.764 6.456 1.00 0.00 C ATOM 180 C ALA A 14 6.367 7.270 6.585 1.00 0.00 C ATOM 181 O ALA A 14 6.595 6.604 5.577 1.00 0.00 O ATOM 182 CB ALA A 14 7.212 9.664 6.289 1.00 0.00 C ATOM 0 H ALA A 14 5.619 10.071 8.053 1.00 0.00 H new ATOM 0 HA ALA A 14 5.355 8.815 5.563 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.804 9.317 5.442 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.892 10.691 6.111 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.817 9.624 7.195 1.00 0.00 H new ATOM 188 N GLU A 15 6.391 6.734 7.814 1.00 0.00 N ATOM 189 CA GLU A 15 6.723 5.338 8.106 1.00 0.00 C ATOM 190 C GLU A 15 5.543 4.374 7.908 1.00 0.00 C ATOM 191 O GLU A 15 5.717 3.305 7.320 1.00 0.00 O ATOM 192 CB GLU A 15 7.240 5.224 9.550 1.00 0.00 C ATOM 193 CG GLU A 15 8.298 4.114 9.672 1.00 0.00 C ATOM 194 CD GLU A 15 9.627 4.620 10.249 1.00 0.00 C ATOM 195 OE1 GLU A 15 10.325 5.385 9.542 1.00 0.00 O ATOM 196 OE2 GLU A 15 9.967 4.188 11.371 1.00 0.00 O ATOM 0 H GLU A 15 6.174 7.275 8.651 1.00 0.00 H new ATOM 0 HA GLU A 15 7.493 5.044 7.392 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.669 6.176 9.862 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.408 5.014 10.222 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.911 3.318 10.308 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.476 3.679 8.689 1.00 0.00 H new ATOM 203 N GLU A 16 4.338 4.764 8.358 1.00 0.00 N ATOM 204 CA GLU A 16 3.088 4.024 8.136 1.00 0.00 C ATOM 205 C GLU A 16 2.913 3.701 6.653 1.00 0.00 C ATOM 206 O GLU A 16 2.540 2.587 6.309 1.00 0.00 O ATOM 207 CB GLU A 16 1.887 4.824 8.687 1.00 0.00 C ATOM 208 CG GLU A 16 1.345 4.253 10.014 1.00 0.00 C ATOM 209 CD GLU A 16 0.021 3.481 9.875 1.00 0.00 C ATOM 210 OE1 GLU A 16 -0.245 2.953 8.772 1.00 0.00 O ATOM 211 OE2 GLU A 16 -0.693 3.398 10.897 1.00 0.00 O ATOM 0 H GLU A 16 4.205 5.620 8.897 1.00 0.00 H new ATOM 0 HA GLU A 16 3.136 3.079 8.676 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.186 5.861 8.839 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.088 4.828 7.945 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.095 3.590 10.445 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.202 5.073 10.718 1.00 0.00 H new ATOM 218 N LEU A 17 3.310 4.622 5.769 1.00 0.00 N ATOM 219 CA LEU A 17 3.347 4.402 4.330 1.00 0.00 C ATOM 220 C LEU A 17 4.181 3.173 3.939 1.00 0.00 C ATOM 221 O LEU A 17 3.665 2.270 3.277 1.00 0.00 O ATOM 222 CB LEU A 17 3.844 5.693 3.643 1.00 0.00 C ATOM 223 CG LEU A 17 3.028 6.078 2.401 1.00 0.00 C ATOM 224 CD1 LEU A 17 2.970 4.938 1.385 1.00 0.00 C ATOM 225 CD2 LEU A 17 1.606 6.531 2.771 1.00 0.00 C ATOM 0 H LEU A 17 3.619 5.555 6.044 1.00 0.00 H new ATOM 0 HA LEU A 17 2.338 4.178 3.983 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.809 6.513 4.360 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.888 5.564 3.357 1.00 0.00 H new ATOM 0 HG LEU A 17 3.545 6.920 1.940 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.384 5.250 0.521 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.981 4.684 1.065 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.504 4.066 1.843 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.061 6.795 1.865 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.088 5.720 3.283 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.660 7.399 3.428 1.00 0.00 H new ATOM 237 N SER A 18 5.447 3.111 4.372 1.00 0.00 N ATOM 238 CA SER A 18 6.310 1.947 4.146 1.00 0.00 C ATOM 239 C SER A 18 5.763 0.681 4.818 1.00 0.00 C ATOM 240 O SER A 18 5.867 -0.397 4.233 1.00 0.00 O ATOM 241 CB SER A 18 7.746 2.230 4.614 1.00 0.00 C ATOM 242 OG SER A 18 8.639 2.063 3.530 1.00 0.00 O ATOM 0 H SER A 18 5.900 3.865 4.888 1.00 0.00 H new ATOM 0 HA SER A 18 6.323 1.764 3.072 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.819 3.245 5.005 1.00 0.00 H new ATOM 0 HB3 SER A 18 8.014 1.555 5.427 1.00 0.00 H new ATOM 0 HG SER A 18 9.554 2.245 3.829 1.00 0.00 H new ATOM 248 N ARG A 19 5.127 0.811 5.994 1.00 0.00 N ATOM 249 CA ARG A 19 4.414 -0.284 6.672 1.00 0.00 C ATOM 250 C ARG A 19 3.228 -0.807 5.839 1.00 0.00 C ATOM 251 O ARG A 19 2.927 -1.997 5.886 1.00 0.00 O ATOM 252 CB ARG A 19 3.958 0.195 8.070 1.00 0.00 C ATOM 253 CG ARG A 19 3.635 -0.959 9.033 1.00 0.00 C ATOM 254 CD ARG A 19 4.892 -1.442 9.767 1.00 0.00 C ATOM 255 NE ARG A 19 4.721 -2.807 10.292 1.00 0.00 N ATOM 256 CZ ARG A 19 5.689 -3.652 10.629 1.00 0.00 C ATOM 257 NH1 ARG A 19 6.955 -3.298 10.629 1.00 0.00 N ATOM 258 NH2 ARG A 19 5.395 -4.889 10.951 1.00 0.00 N ATOM 0 H ARG A 19 5.093 1.692 6.507 1.00 0.00 H new ATOM 0 HA ARG A 19 5.098 -1.125 6.787 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.741 0.815 8.507 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.076 0.825 7.960 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.891 -0.632 9.759 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.195 -1.787 8.477 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.744 -1.417 9.087 1.00 0.00 H new ATOM 0 HD3 ARG A 19 5.119 -0.762 10.588 1.00 0.00 H new ATOM 0 HE ARG A 19 3.763 -3.137 10.409 1.00 0.00 H new ATOM 0 HH11 ARG A 19 7.219 -2.349 10.365 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.673 -3.972 10.893 1.00 0.00 H new ATOM 0 HH21 ARG A 19 4.424 -5.201 10.942 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.137 -5.539 11.210 1.00 0.00 H new ATOM 272 N TYR A 20 2.585 0.062 5.053 1.00 0.00 N ATOM 273 CA TYR A 20 1.403 -0.232 4.242 1.00 0.00 C ATOM 274 C TYR A 20 1.754 -0.781 2.856 1.00 0.00 C ATOM 275 O TYR A 20 1.209 -1.799 2.430 1.00 0.00 O ATOM 276 CB TYR A 20 0.559 1.051 4.115 1.00 0.00 C ATOM 277 CG TYR A 20 -0.928 0.859 4.277 1.00 0.00 C ATOM 278 CD1 TYR A 20 -1.431 0.132 5.375 1.00 0.00 C ATOM 279 CD2 TYR A 20 -1.813 1.497 3.391 1.00 0.00 C ATOM 280 CE1 TYR A 20 -2.817 -0.028 5.542 1.00 0.00 C ATOM 281 CE2 TYR A 20 -3.199 1.384 3.592 1.00 0.00 C ATOM 282 CZ TYR A 20 -3.705 0.585 4.637 1.00 0.00 C ATOM 283 OH TYR A 20 -5.043 0.397 4.772 1.00 0.00 O ATOM 0 H TYR A 20 2.889 1.031 4.962 1.00 0.00 H new ATOM 0 HA TYR A 20 0.835 -1.015 4.745 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.900 1.767 4.863 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.748 1.496 3.138 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.749 -0.303 6.090 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.430 2.071 2.560 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.200 -0.619 6.361 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.881 1.912 2.942 1.00 0.00 H new ATOM 0 HH TYR A 20 -5.515 0.889 4.068 1.00 0.00 H new ATOM 293 N TYR A 21 2.696 -0.141 2.155 1.00 0.00 N ATOM 294 CA TYR A 21 3.205 -0.604 0.858 1.00 0.00 C ATOM 295 C TYR A 21 3.780 -2.030 0.941 1.00 0.00 C ATOM 296 O TYR A 21 3.626 -2.817 0.006 1.00 0.00 O ATOM 297 CB TYR A 21 4.248 0.399 0.338 1.00 0.00 C ATOM 298 CG TYR A 21 3.719 1.377 -0.698 1.00 0.00 C ATOM 299 CD1 TYR A 21 2.667 2.255 -0.376 1.00 0.00 C ATOM 300 CD2 TYR A 21 4.295 1.418 -1.984 1.00 0.00 C ATOM 301 CE1 TYR A 21 2.219 3.204 -1.317 1.00 0.00 C ATOM 302 CE2 TYR A 21 3.850 2.364 -2.929 1.00 0.00 C ATOM 303 CZ TYR A 21 2.826 3.274 -2.589 1.00 0.00 C ATOM 304 OH TYR A 21 2.443 4.226 -3.483 1.00 0.00 O ATOM 0 H TYR A 21 3.132 0.724 2.476 1.00 0.00 H new ATOM 0 HA TYR A 21 2.375 -0.653 0.153 1.00 0.00 H new ATOM 0 HB2 TYR A 21 4.644 0.963 1.183 1.00 0.00 H new ATOM 0 HB3 TYR A 21 5.081 -0.154 -0.095 1.00 0.00 H new ATOM 0 HD1 TYR A 21 2.201 2.201 0.597 1.00 0.00 H new ATOM 0 HD2 TYR A 21 5.079 0.723 -2.246 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.412 3.877 -1.065 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.293 2.393 -3.914 1.00 0.00 H new ATOM 0 HH TYR A 21 2.965 4.130 -4.307 1.00 0.00 H new ATOM 314 N ALA A 22 4.365 -2.390 2.089 1.00 0.00 N ATOM 315 CA ALA A 22 4.828 -3.740 2.405 1.00 0.00 C ATOM 316 C ALA A 22 3.696 -4.746 2.739 1.00 0.00 C ATOM 317 O ALA A 22 3.979 -5.915 2.996 1.00 0.00 O ATOM 318 CB ALA A 22 5.860 -3.615 3.532 1.00 0.00 C ATOM 0 H ALA A 22 4.533 -1.727 2.845 1.00 0.00 H new ATOM 0 HA ALA A 22 5.282 -4.173 1.513 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.231 -4.605 3.797 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.691 -2.994 3.197 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.393 -3.157 4.404 1.00 0.00 H new ATOM 324 N SER A 23 2.421 -4.329 2.699 1.00 0.00 N ATOM 325 CA SER A 23 1.239 -5.175 2.934 1.00 0.00 C ATOM 326 C SER A 23 0.651 -5.709 1.617 1.00 0.00 C ATOM 327 O SER A 23 0.285 -6.882 1.521 1.00 0.00 O ATOM 328 CB SER A 23 0.187 -4.356 3.698 1.00 0.00 C ATOM 329 OG SER A 23 -0.652 -5.172 4.490 1.00 0.00 O ATOM 0 H SER A 23 2.175 -3.360 2.495 1.00 0.00 H new ATOM 0 HA SER A 23 1.540 -6.040 3.524 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.688 -3.627 4.335 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.420 -3.795 2.988 1.00 0.00 H new ATOM 0 HG SER A 23 -1.305 -4.612 4.960 1.00 0.00 H new ATOM 335 N LEU A 24 0.627 -4.877 0.564 1.00 0.00 N ATOM 336 CA LEU A 24 0.201 -5.249 -0.793 1.00 0.00 C ATOM 337 C LEU A 24 1.021 -6.429 -1.327 1.00 0.00 C ATOM 338 O LEU A 24 0.447 -7.421 -1.776 1.00 0.00 O ATOM 339 CB LEU A 24 0.253 -3.996 -1.698 1.00 0.00 C ATOM 340 CG LEU A 24 0.730 -4.166 -3.161 1.00 0.00 C ATOM 341 CD1 LEU A 24 -0.259 -4.970 -4.013 1.00 0.00 C ATOM 342 CD2 LEU A 24 0.999 -2.793 -3.796 1.00 0.00 C ATOM 0 H LEU A 24 0.911 -3.900 0.636 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.830 -5.602 -0.780 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.747 -3.562 -1.723 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.905 -3.266 -1.218 1.00 0.00 H new ATOM 0 HG LEU A 24 1.658 -4.737 -3.132 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.125 -5.059 -5.029 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.384 -5.964 -3.584 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.222 -4.459 -4.032 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.334 -2.927 -4.825 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.083 -2.202 -3.787 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.771 -2.274 -3.228 1.00 0.00 H new ATOM 354 N ARG A 25 2.355 -6.341 -1.225 1.00 0.00 N ATOM 355 CA ARG A 25 3.293 -7.399 -1.629 1.00 0.00 C ATOM 356 C ARG A 25 3.058 -8.717 -0.882 1.00 0.00 C ATOM 357 O ARG A 25 3.496 -9.762 -1.357 1.00 0.00 O ATOM 358 CB ARG A 25 4.732 -6.907 -1.407 1.00 0.00 C ATOM 359 CG ARG A 25 5.187 -5.866 -2.447 1.00 0.00 C ATOM 360 CD ARG A 25 6.041 -6.467 -3.582 1.00 0.00 C ATOM 361 NE ARG A 25 7.300 -5.715 -3.761 1.00 0.00 N ATOM 362 CZ ARG A 25 7.487 -4.600 -4.459 1.00 0.00 C ATOM 363 NH1 ARG A 25 6.530 -4.070 -5.183 1.00 0.00 N ATOM 364 NH2 ARG A 25 8.647 -3.989 -4.423 1.00 0.00 N ATOM 0 H ARG A 25 2.822 -5.515 -0.851 1.00 0.00 H new ATOM 0 HA ARG A 25 3.124 -7.609 -2.685 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.811 -6.473 -0.410 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.409 -7.761 -1.437 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.308 -5.386 -2.878 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.761 -5.087 -1.944 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.266 -7.510 -3.358 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.473 -6.457 -4.512 1.00 0.00 H new ATOM 0 HE ARG A 25 8.122 -6.097 -3.294 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.613 -4.515 -5.220 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.703 -3.213 -5.708 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.407 -4.370 -3.859 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.789 -3.133 -4.959 1.00 0.00 H new ATOM 378 N HIS A 26 2.350 -8.680 0.251 1.00 0.00 N ATOM 379 CA HIS A 26 1.971 -9.846 1.037 1.00 0.00 C ATOM 380 C HIS A 26 0.603 -10.383 0.595 1.00 0.00 C ATOM 381 O HIS A 26 0.497 -11.560 0.260 1.00 0.00 O ATOM 382 CB HIS A 26 2.007 -9.473 2.529 1.00 0.00 C ATOM 383 CG HIS A 26 2.414 -10.583 3.469 1.00 0.00 C ATOM 384 ND1 HIS A 26 2.289 -10.529 4.841 1.00 0.00 N ATOM 385 CD2 HIS A 26 3.071 -11.746 3.159 1.00 0.00 C ATOM 386 CE1 HIS A 26 2.862 -11.638 5.344 1.00 0.00 C ATOM 387 NE2 HIS A 26 3.354 -12.403 4.358 1.00 0.00 N ATOM 0 H HIS A 26 2.016 -7.805 0.655 1.00 0.00 H new ATOM 0 HA HIS A 26 2.681 -10.656 0.871 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.696 -8.639 2.660 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.018 -9.118 2.821 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.324 -12.091 2.167 1.00 0.00 H new ATOM 0 HE1 HIS A 26 2.918 -11.879 6.395 1.00 0.00 H new ATOM 0 HE2 HIS A 26 3.841 -13.293 4.464 1.00 0.00 H new ATOM 395 N TYR A 27 -0.419 -9.517 0.515 1.00 0.00 N ATOM 396 CA TYR A 27 -1.745 -9.849 -0.022 1.00 0.00 C ATOM 397 C TYR A 27 -1.671 -10.457 -1.432 1.00 0.00 C ATOM 398 O TYR A 27 -2.359 -11.438 -1.709 1.00 0.00 O ATOM 399 CB TYR A 27 -2.637 -8.598 -0.009 1.00 0.00 C ATOM 400 CG TYR A 27 -3.902 -8.713 -0.846 1.00 0.00 C ATOM 401 CD1 TYR A 27 -5.084 -9.250 -0.296 1.00 0.00 C ATOM 402 CD2 TYR A 27 -3.880 -8.307 -2.196 1.00 0.00 C ATOM 403 CE1 TYR A 27 -6.250 -9.350 -1.086 1.00 0.00 C ATOM 404 CE2 TYR A 27 -5.040 -8.406 -2.986 1.00 0.00 C ATOM 405 CZ TYR A 27 -6.234 -8.906 -2.427 1.00 0.00 C ATOM 406 OH TYR A 27 -7.372 -8.924 -3.174 1.00 0.00 O ATOM 0 H TYR A 27 -0.344 -8.549 0.828 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.184 -10.612 0.621 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.918 -8.379 1.021 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.055 -7.749 -0.369 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -5.098 -9.585 0.731 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.969 -7.918 -2.626 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -7.154 -9.766 -0.665 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -5.016 -8.099 -4.021 1.00 0.00 H new ATOM 0 HH TYR A 27 -7.179 -8.583 -4.072 1.00 0.00 H new ATOM 416 N LEU A 28 -0.820 -9.912 -2.313 1.00 0.00 N ATOM 417 CA LEU A 28 -0.612 -10.477 -3.646 1.00 0.00 C ATOM 418 C LEU A 28 -0.034 -11.899 -3.573 1.00 0.00 C ATOM 419 O LEU A 28 -0.539 -12.799 -4.242 1.00 0.00 O ATOM 420 CB LEU A 28 0.280 -9.551 -4.507 1.00 0.00 C ATOM 421 CG LEU A 28 -0.499 -8.752 -5.571 1.00 0.00 C ATOM 422 CD1 LEU A 28 0.457 -7.811 -6.331 1.00 0.00 C ATOM 423 CD2 LEU A 28 -1.277 -9.664 -6.543 1.00 0.00 C ATOM 0 H LEU A 28 -0.265 -9.078 -2.122 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.586 -10.548 -4.130 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.802 -8.853 -3.852 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.041 -10.153 -5.003 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.246 -8.152 -5.051 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.103 -7.251 -7.080 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.918 -7.117 -5.629 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.232 -8.399 -6.822 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.808 -9.051 -7.271 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.580 -10.322 -7.062 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.994 -10.265 -5.983 1.00 0.00 H new ATOM 435 N ASN A 29 0.990 -12.114 -2.735 1.00 0.00 N ATOM 436 CA ASN A 29 1.591 -13.436 -2.537 1.00 0.00 C ATOM 437 C ASN A 29 0.608 -14.435 -1.900 1.00 0.00 C ATOM 438 O ASN A 29 0.672 -15.634 -2.177 1.00 0.00 O ATOM 439 CB ASN A 29 2.888 -13.314 -1.714 1.00 0.00 C ATOM 440 CG ASN A 29 4.092 -13.978 -2.377 1.00 0.00 C ATOM 441 OD1 ASN A 29 4.004 -14.905 -3.168 1.00 0.00 O ATOM 442 ND2 ASN A 29 5.281 -13.505 -2.066 1.00 0.00 N ATOM 0 H ASN A 29 1.422 -11.377 -2.178 1.00 0.00 H new ATOM 0 HA ASN A 29 1.841 -13.837 -3.519 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.108 -12.259 -1.551 1.00 0.00 H new ATOM 0 HB3 ASN A 29 2.730 -13.762 -0.733 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.117 -13.912 -2.484 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.366 -12.731 -1.407 1.00 0.00 H new ATOM 449 N LEU A 30 -0.352 -13.931 -1.113 1.00 0.00 N ATOM 450 CA LEU A 30 -1.447 -14.694 -0.512 1.00 0.00 C ATOM 451 C LEU A 30 -2.424 -15.303 -1.538 1.00 0.00 C ATOM 452 O LEU A 30 -3.279 -16.098 -1.157 1.00 0.00 O ATOM 453 CB LEU A 30 -2.191 -13.805 0.512 1.00 0.00 C ATOM 454 CG LEU A 30 -1.926 -14.186 1.977 1.00 0.00 C ATOM 455 CD1 LEU A 30 -2.579 -13.148 2.902 1.00 0.00 C ATOM 456 CD2 LEU A 30 -2.483 -15.571 2.325 1.00 0.00 C ATOM 0 H LEU A 30 -0.386 -12.941 -0.870 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.000 -15.550 -0.007 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.897 -12.767 0.358 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.262 -13.865 0.319 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.845 -14.209 2.117 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.391 -13.418 3.941 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.156 -12.164 2.700 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.654 -13.125 2.722 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.271 -15.796 3.370 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -3.561 -15.581 2.163 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.013 -16.322 1.690 1.00 0.00 H new ATOM 468 N VAL A 31 -2.283 -14.956 -2.825 1.00 0.00 N ATOM 469 CA VAL A 31 -3.038 -15.502 -3.966 1.00 0.00 C ATOM 470 C VAL A 31 -2.122 -16.316 -4.907 1.00 0.00 C ATOM 471 O VAL A 31 -2.595 -16.929 -5.863 1.00 0.00 O ATOM 472 CB VAL A 31 -3.754 -14.328 -4.684 1.00 0.00 C ATOM 473 CG1 VAL A 31 -4.419 -14.700 -6.019 1.00 0.00 C ATOM 474 CG2 VAL A 31 -4.839 -13.694 -3.794 1.00 0.00 C ATOM 0 H VAL A 31 -1.605 -14.251 -3.115 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.793 -16.206 -3.617 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.946 -13.626 -4.890 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.894 -13.817 -6.447 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.664 -15.077 -6.709 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.171 -15.470 -5.849 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -5.318 -12.876 -4.331 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.585 -14.446 -3.538 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.383 -13.311 -2.881 1.00 0.00 H new ATOM 484 N THR A 32 -0.805 -16.342 -4.656 1.00 0.00 N ATOM 485 CA THR A 32 0.184 -17.049 -5.483 1.00 0.00 C ATOM 486 C THR A 32 0.225 -18.545 -5.102 1.00 0.00 C ATOM 487 O THR A 32 -0.791 -19.230 -5.171 1.00 0.00 O ATOM 488 CB THR A 32 1.552 -16.338 -5.390 1.00 0.00 C ATOM 489 OG1 THR A 32 1.409 -14.945 -5.543 1.00 0.00 O ATOM 490 CG2 THR A 32 2.537 -16.776 -6.479 1.00 0.00 C ATOM 0 H THR A 32 -0.389 -15.863 -3.857 1.00 0.00 H new ATOM 0 HA THR A 32 -0.105 -17.016 -6.533 1.00 0.00 H new ATOM 0 HB THR A 32 1.937 -16.609 -4.407 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.293 -14.534 -5.639 1.00 0.00 H new ATOM 0 HG21 THR A 32 3.477 -16.239 -6.356 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.718 -17.848 -6.396 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.117 -16.553 -7.460 1.00 0.00 H new ATOM 498 N ARG A 33 1.384 -19.096 -4.699 1.00 0.00 N ATOM 499 CA ARG A 33 1.535 -20.515 -4.326 1.00 0.00 C ATOM 500 C ARG A 33 0.650 -20.926 -3.138 1.00 0.00 C ATOM 501 O ARG A 33 0.321 -22.108 -2.991 1.00 0.00 O ATOM 502 CB ARG A 33 3.020 -20.809 -4.029 1.00 0.00 C ATOM 503 CG ARG A 33 3.493 -22.146 -4.632 1.00 0.00 C ATOM 504 CD ARG A 33 3.940 -23.158 -3.569 1.00 0.00 C ATOM 505 NE ARG A 33 3.865 -24.543 -4.078 1.00 0.00 N ATOM 506 CZ ARG A 33 4.091 -25.661 -3.393 1.00 0.00 C ATOM 507 NH1 ARG A 33 4.481 -25.624 -2.138 1.00 0.00 N ATOM 508 NH2 ARG A 33 3.921 -26.834 -3.963 1.00 0.00 N ATOM 0 H ARG A 33 2.251 -18.564 -4.622 1.00 0.00 H new ATOM 0 HA ARG A 33 1.197 -21.114 -5.172 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.633 -19.999 -4.425 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.174 -20.827 -2.950 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.684 -22.579 -5.221 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.320 -21.957 -5.317 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.962 -22.937 -3.261 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.312 -23.060 -2.684 1.00 0.00 H new ATOM 0 HE ARG A 33 3.613 -24.654 -5.060 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.616 -24.727 -1.672 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.649 -26.493 -1.630 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.615 -26.889 -4.934 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.096 -27.688 -3.434 1.00 0.00 H new