USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 380 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 26 LYS NZ :NH3+ 154:sc= 2.4 (180deg=-0.0398) USER MOD Set 1.2: A 31 SER OG : rot 180:sc= 0.705 USER MOD Set 2.1: A 18 SER OG : rot 180:sc= -0.757 USER MOD Set 2.2: A 22 ASN : amide:sc= -0.991 X(o=-1.7,f=-1.5) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -160:sc= 0.875 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.938 K(o=-0.94,f=-7.3!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 140:sc= -0.891 USER MOD Single : A 37 LYS NZ :NH3+ -127:sc= 1.25 (180deg=-0.185) USER MOD Single : A 39 MET CE :methyl -137:sc= -8.52! (180deg=-12.8!) USER MOD Single : A 45 HIS : no HE2:sc= -0.984 K(o=-0.98,f=-0.47) USER MOD Single : A 46 ASN : amide:sc= -0.0251 X(o=-0.025,f=-0.025) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N LYS A 2 -0.037 12.032 0.227 1.00 0.00 N ATOM 21 CA LYS A 2 0.349 11.578 -1.149 1.00 0.00 C ATOM 22 C LYS A 2 1.061 10.219 -1.061 1.00 0.00 C ATOM 23 O LYS A 2 1.591 9.860 -0.023 1.00 0.00 O ATOM 24 CB LYS A 2 1.301 12.590 -1.800 1.00 0.00 C ATOM 25 CG LYS A 2 0.607 13.943 -2.006 1.00 0.00 C ATOM 26 CD LYS A 2 1.631 15.075 -1.871 1.00 0.00 C ATOM 27 CE LYS A 2 1.004 16.425 -2.244 1.00 0.00 C ATOM 28 NZ LYS A 2 0.209 16.981 -1.106 1.00 0.00 N ATOM 0 HA LYS A 2 -0.555 11.493 -1.752 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.183 12.721 -1.173 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.647 12.205 -2.759 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.141 13.977 -2.991 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.189 14.070 -1.272 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.005 15.113 -0.848 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.487 14.876 -2.516 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.788 17.129 -2.523 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.361 16.303 -3.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.204 17.894 -1.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -0.553 16.318 -0.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.830 17.119 -0.283 1.00 0.00 H new ATOM 42 N LEU A 3 1.082 9.474 -2.145 1.00 0.00 N ATOM 43 CA LEU A 3 1.755 8.136 -2.171 1.00 0.00 C ATOM 44 C LEU A 3 3.237 8.303 -1.809 1.00 0.00 C ATOM 45 O LEU A 3 3.737 7.582 -0.964 1.00 0.00 O ATOM 46 CB LEU A 3 1.656 7.512 -3.569 1.00 0.00 C ATOM 47 CG LEU A 3 1.192 6.055 -3.474 1.00 0.00 C ATOM 48 CD1 LEU A 3 1.184 5.425 -4.870 1.00 0.00 C ATOM 49 CD2 LEU A 3 2.138 5.246 -2.579 1.00 0.00 C ATOM 0 H LEU A 3 0.652 9.745 -3.029 1.00 0.00 H new ATOM 0 HA LEU A 3 1.260 7.484 -1.451 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.957 8.083 -4.180 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.626 7.560 -4.065 1.00 0.00 H new ATOM 0 HG LEU A 3 0.189 6.042 -3.047 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.854 4.389 -4.800 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.503 5.980 -5.516 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.189 5.458 -5.290 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.792 4.214 -2.523 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.144 5.270 -2.998 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.151 5.679 -1.579 1.00 0.00 H new ATOM 61 N ASP A 4 3.909 9.243 -2.441 1.00 0.00 N ATOM 62 CA ASP A 4 5.359 9.515 -2.178 1.00 0.00 C ATOM 63 C ASP A 4 5.585 9.821 -0.689 1.00 0.00 C ATOM 64 O ASP A 4 6.567 9.376 -0.120 1.00 0.00 O ATOM 65 CB ASP A 4 5.818 10.710 -3.023 1.00 0.00 C ATOM 66 CG ASP A 4 7.343 10.703 -3.186 1.00 0.00 C ATOM 67 OD1 ASP A 4 7.822 10.013 -4.070 1.00 0.00 O ATOM 68 OD2 ASP A 4 8.007 11.391 -2.425 1.00 0.00 O ATOM 0 H ASP A 4 3.496 9.850 -3.149 1.00 0.00 H new ATOM 0 HA ASP A 4 5.937 8.631 -2.447 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.342 10.673 -4.003 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.502 11.640 -2.550 1.00 0.00 H new ATOM 73 N GLU A 5 4.692 10.564 -0.069 1.00 0.00 N ATOM 74 CA GLU A 5 4.813 10.918 1.377 1.00 0.00 C ATOM 75 C GLU A 5 4.701 9.654 2.239 1.00 0.00 C ATOM 76 O GLU A 5 5.508 9.437 3.123 1.00 0.00 O ATOM 77 CB GLU A 5 3.773 12.003 1.667 1.00 0.00 C ATOM 78 CG GLU A 5 2.571 11.573 2.514 1.00 0.00 C ATOM 79 CD GLU A 5 1.802 12.814 2.994 1.00 0.00 C ATOM 80 OE1 GLU A 5 1.327 13.570 2.156 1.00 0.00 O ATOM 81 OE2 GLU A 5 1.693 13.001 4.194 1.00 0.00 O ATOM 0 H GLU A 5 3.863 10.947 -0.523 1.00 0.00 H new ATOM 0 HA GLU A 5 5.789 11.331 1.631 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.271 12.830 2.173 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.403 12.387 0.716 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.913 10.930 1.929 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.908 10.989 3.370 1.00 0.00 H new ATOM 88 N ILE A 6 3.715 8.834 1.959 1.00 0.00 N ATOM 89 CA ILE A 6 3.469 7.549 2.685 1.00 0.00 C ATOM 90 C ILE A 6 4.682 6.619 2.492 1.00 0.00 C ATOM 91 O ILE A 6 4.989 5.830 3.369 1.00 0.00 O ATOM 92 CB ILE A 6 2.194 6.933 2.089 1.00 0.00 C ATOM 93 CG1 ILE A 6 1.025 7.859 2.437 1.00 0.00 C ATOM 94 CG2 ILE A 6 1.921 5.524 2.628 1.00 0.00 C ATOM 95 CD1 ILE A 6 -0.291 7.272 1.937 1.00 0.00 C ATOM 0 H ILE A 6 3.038 9.016 1.218 1.00 0.00 H new ATOM 0 HA ILE A 6 3.338 7.705 3.756 1.00 0.00 H new ATOM 0 HB ILE A 6 2.318 6.836 1.010 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.978 8.005 3.516 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.185 8.840 1.990 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.010 5.132 2.177 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.758 4.871 2.381 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.801 5.566 3.711 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.110 7.944 2.194 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.247 7.150 0.855 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.458 6.302 2.405 1.00 0.00 H new ATOM 107 N ALA A 7 5.356 6.724 1.364 1.00 0.00 N ATOM 108 CA ALA A 7 6.554 5.880 1.068 1.00 0.00 C ATOM 109 C ALA A 7 7.708 6.338 1.965 1.00 0.00 C ATOM 110 O ALA A 7 8.359 5.519 2.586 1.00 0.00 O ATOM 111 CB ALA A 7 6.955 6.047 -0.400 1.00 0.00 C ATOM 0 H ALA A 7 5.114 7.379 0.620 1.00 0.00 H new ATOM 0 HA ALA A 7 6.323 4.832 1.257 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.828 5.430 -0.611 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.129 5.738 -1.040 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.193 7.092 -0.595 1.00 0.00 H new ATOM 117 N ARG A 8 7.939 7.630 2.026 1.00 0.00 N ATOM 118 CA ARG A 8 9.034 8.209 2.867 1.00 0.00 C ATOM 119 C ARG A 8 8.708 7.983 4.352 1.00 0.00 C ATOM 120 O ARG A 8 9.556 7.541 5.106 1.00 0.00 O ATOM 121 CB ARG A 8 9.173 9.709 2.570 1.00 0.00 C ATOM 122 CG ARG A 8 9.749 9.916 1.164 1.00 0.00 C ATOM 123 CD ARG A 8 9.562 11.373 0.725 1.00 0.00 C ATOM 124 NE ARG A 8 10.859 12.115 0.810 1.00 0.00 N ATOM 125 CZ ARG A 8 11.137 13.059 -0.053 1.00 0.00 C ATOM 126 NH1 ARG A 8 11.665 12.750 -1.210 1.00 0.00 N ATOM 127 NH2 ARG A 8 10.879 14.306 0.252 1.00 0.00 N ATOM 0 H ARG A 8 7.397 8.325 1.512 1.00 0.00 H new ATOM 0 HA ARG A 8 9.979 7.718 2.633 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.200 10.195 2.648 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.823 10.176 3.310 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.808 9.659 1.155 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.254 9.249 0.458 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.183 11.406 -0.297 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.817 11.857 1.357 1.00 0.00 H new ATOM 0 HE ARG A 8 11.529 11.884 1.544 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.859 11.775 -1.438 1.00 0.00 H new ATOM 0 HH12 ARG A 8 11.882 13.484 -1.884 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.465 14.535 1.156 1.00 0.00 H new ATOM 0 HH22 ARG A 8 11.092 15.049 -0.414 1.00 0.00 H new ATOM 141 N LEU A 9 7.489 8.281 4.747 1.00 0.00 N ATOM 142 CA LEU A 9 7.019 8.110 6.155 1.00 0.00 C ATOM 143 C LEU A 9 7.094 6.629 6.555 1.00 0.00 C ATOM 144 O LEU A 9 7.489 6.318 7.664 1.00 0.00 O ATOM 145 CB LEU A 9 5.571 8.604 6.242 1.00 0.00 C ATOM 146 CG LEU A 9 5.523 10.093 6.605 1.00 0.00 C ATOM 147 CD1 LEU A 9 4.119 10.643 6.334 1.00 0.00 C ATOM 148 CD2 LEU A 9 5.863 10.277 8.087 1.00 0.00 C ATOM 0 H LEU A 9 6.775 8.651 4.120 1.00 0.00 H new ATOM 0 HA LEU A 9 7.651 8.683 6.834 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.069 8.442 5.288 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.029 8.025 6.990 1.00 0.00 H new ATOM 0 HG LEU A 9 6.250 10.632 5.998 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.087 11.701 6.593 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.878 10.520 5.278 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.392 10.100 6.938 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.827 11.337 8.340 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.140 9.734 8.696 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.864 9.891 8.281 1.00 0.00 H new ATOM 160 N ALA A 10 6.726 5.733 5.662 1.00 0.00 N ATOM 161 CA ALA A 10 6.766 4.264 5.943 1.00 0.00 C ATOM 162 C ALA A 10 8.221 3.779 5.884 1.00 0.00 C ATOM 163 O ALA A 10 8.654 3.021 6.734 1.00 0.00 O ATOM 164 CB ALA A 10 5.956 3.510 4.887 1.00 0.00 C ATOM 0 H ALA A 10 6.392 5.970 4.728 1.00 0.00 H new ATOM 0 HA ALA A 10 6.344 4.078 6.931 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.989 2.441 5.098 1.00 0.00 H new ATOM 0 HB2 ALA A 10 4.921 3.852 4.909 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.379 3.699 3.900 1.00 0.00 H new ATOM 170 N GLY A 11 8.951 4.225 4.884 1.00 0.00 N ATOM 171 CA GLY A 11 10.382 3.849 4.689 1.00 0.00 C ATOM 172 C GLY A 11 10.637 3.075 3.388 1.00 0.00 C ATOM 173 O GLY A 11 11.552 2.270 3.355 1.00 0.00 O ATOM 0 H GLY A 11 8.593 4.859 4.170 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.991 4.753 4.691 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.709 3.243 5.534 1.00 0.00 H new ATOM 177 N VAL A 12 9.874 3.302 2.345 1.00 0.00 N ATOM 178 CA VAL A 12 10.072 2.588 1.037 1.00 0.00 C ATOM 179 C VAL A 12 10.044 3.594 -0.130 1.00 0.00 C ATOM 180 O VAL A 12 10.340 4.761 0.067 1.00 0.00 O ATOM 181 CB VAL A 12 9.049 1.450 0.823 1.00 0.00 C ATOM 182 CG1 VAL A 12 9.003 0.507 2.018 1.00 0.00 C ATOM 183 CG2 VAL A 12 7.628 1.964 0.569 1.00 0.00 C ATOM 0 H VAL A 12 9.102 3.969 2.344 1.00 0.00 H new ATOM 0 HA VAL A 12 11.054 2.115 1.068 1.00 0.00 H new ATOM 0 HB VAL A 12 9.395 0.920 -0.064 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.273 -0.281 1.832 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.987 0.062 2.168 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.717 1.064 2.910 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.955 1.118 0.426 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.295 2.552 1.424 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.621 2.588 -0.325 1.00 0.00 H new ATOM 193 N SER A 13 9.693 3.163 -1.326 1.00 0.00 N ATOM 194 CA SER A 13 9.634 4.063 -2.517 1.00 0.00 C ATOM 195 C SER A 13 8.175 4.333 -2.914 1.00 0.00 C ATOM 196 O SER A 13 7.245 3.745 -2.378 1.00 0.00 O ATOM 197 CB SER A 13 10.391 3.427 -3.687 1.00 0.00 C ATOM 198 OG SER A 13 11.088 4.441 -4.401 1.00 0.00 O ATOM 0 H SER A 13 9.439 2.195 -1.524 1.00 0.00 H new ATOM 0 HA SER A 13 10.104 5.013 -2.263 1.00 0.00 H new ATOM 0 HB2 SER A 13 11.092 2.678 -3.318 1.00 0.00 H new ATOM 0 HB3 SER A 13 9.695 2.913 -4.349 1.00 0.00 H new ATOM 0 HG SER A 13 11.575 4.038 -5.150 1.00 0.00 H new ATOM 204 N ARG A 14 8.008 5.238 -3.855 1.00 0.00 N ATOM 205 CA ARG A 14 6.667 5.652 -4.377 1.00 0.00 C ATOM 206 C ARG A 14 5.733 4.459 -4.622 1.00 0.00 C ATOM 207 O ARG A 14 4.620 4.475 -4.130 1.00 0.00 O ATOM 208 CB ARG A 14 6.831 6.458 -5.673 1.00 0.00 C ATOM 209 CG ARG A 14 5.779 7.571 -5.729 1.00 0.00 C ATOM 210 CD ARG A 14 5.305 7.782 -7.171 1.00 0.00 C ATOM 211 NE ARG A 14 4.027 7.042 -7.395 1.00 0.00 N ATOM 212 CZ ARG A 14 3.950 6.120 -8.321 1.00 0.00 C ATOM 213 NH1 ARG A 14 4.501 4.951 -8.119 1.00 0.00 N ATOM 214 NH2 ARG A 14 3.322 6.378 -9.441 1.00 0.00 N ATOM 0 H ARG A 14 8.786 5.726 -4.300 1.00 0.00 H new ATOM 0 HA ARG A 14 6.205 6.272 -3.609 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.831 6.888 -5.720 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.725 5.801 -6.536 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.931 7.312 -5.095 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.199 8.498 -5.338 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.160 8.845 -7.364 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.066 7.432 -7.869 1.00 0.00 H new ATOM 0 HE ARG A 14 3.210 7.256 -6.823 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.988 4.761 -7.243 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.444 4.229 -8.837 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.896 7.293 -9.588 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.259 5.664 -10.166 1.00 0.00 H new ATOM 228 N THR A 15 6.150 3.448 -5.357 1.00 0.00 N ATOM 229 CA THR A 15 5.247 2.283 -5.603 1.00 0.00 C ATOM 230 C THR A 15 5.408 1.176 -4.560 1.00 0.00 C ATOM 231 O THR A 15 4.438 0.491 -4.302 1.00 0.00 O ATOM 232 CB THR A 15 5.367 1.683 -7.007 1.00 0.00 C ATOM 233 OG1 THR A 15 6.129 2.494 -7.898 1.00 0.00 O ATOM 234 CG2 THR A 15 3.959 1.505 -7.566 1.00 0.00 C ATOM 0 H THR A 15 7.070 3.384 -5.792 1.00 0.00 H new ATOM 0 HA THR A 15 4.248 2.709 -5.514 1.00 0.00 H new ATOM 0 HB THR A 15 5.893 0.732 -6.923 1.00 0.00 H new ATOM 0 HG1 THR A 15 6.174 2.062 -8.776 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.016 1.078 -8.567 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.392 0.836 -6.918 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.461 2.473 -7.612 1.00 0.00 H new ATOM 242 N THR A 16 6.565 0.996 -3.961 1.00 0.00 N ATOM 243 CA THR A 16 6.741 -0.072 -2.924 1.00 0.00 C ATOM 244 C THR A 16 5.724 0.189 -1.816 1.00 0.00 C ATOM 245 O THR A 16 5.135 -0.728 -1.279 1.00 0.00 O ATOM 246 CB THR A 16 8.124 -0.105 -2.262 1.00 0.00 C ATOM 247 OG1 THR A 16 9.001 0.902 -2.758 1.00 0.00 O ATOM 248 CG2 THR A 16 8.753 -1.495 -2.402 1.00 0.00 C ATOM 0 H THR A 16 7.401 1.549 -4.149 1.00 0.00 H new ATOM 0 HA THR A 16 6.611 -1.024 -3.438 1.00 0.00 H new ATOM 0 HB THR A 16 7.973 0.112 -1.205 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.928 0.655 -2.559 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.734 -1.500 -1.927 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.113 -2.234 -1.921 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.861 -1.741 -3.458 1.00 0.00 H new ATOM 256 N ALA A 17 5.530 1.443 -1.502 1.00 0.00 N ATOM 257 CA ALA A 17 4.558 1.836 -0.449 1.00 0.00 C ATOM 258 C ALA A 17 3.164 1.551 -1.013 1.00 0.00 C ATOM 259 O ALA A 17 2.334 1.018 -0.301 1.00 0.00 O ATOM 260 CB ALA A 17 4.786 3.305 -0.089 1.00 0.00 C ATOM 0 H ALA A 17 6.016 2.224 -1.942 1.00 0.00 H new ATOM 0 HA ALA A 17 4.676 1.275 0.478 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.078 3.604 0.683 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.803 3.435 0.281 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.640 3.924 -0.975 1.00 0.00 H new ATOM 266 N SER A 18 2.944 1.886 -2.271 1.00 0.00 N ATOM 267 CA SER A 18 1.648 1.654 -2.979 1.00 0.00 C ATOM 268 C SER A 18 1.230 0.189 -2.805 1.00 0.00 C ATOM 269 O SER A 18 0.059 -0.093 -2.638 1.00 0.00 O ATOM 270 CB SER A 18 1.842 1.911 -4.477 1.00 0.00 C ATOM 271 OG SER A 18 0.577 2.174 -5.077 1.00 0.00 O ATOM 0 H SER A 18 3.651 2.332 -2.856 1.00 0.00 H new ATOM 0 HA SER A 18 0.889 2.320 -2.568 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.512 2.757 -4.629 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.308 1.046 -4.949 1.00 0.00 H new ATOM 0 HG SER A 18 0.698 2.340 -6.035 1.00 0.00 H new ATOM 277 N TYR A 19 2.190 -0.714 -2.835 1.00 0.00 N ATOM 278 CA TYR A 19 1.944 -2.177 -2.673 1.00 0.00 C ATOM 279 C TYR A 19 1.140 -2.378 -1.393 1.00 0.00 C ATOM 280 O TYR A 19 0.119 -3.041 -1.375 1.00 0.00 O ATOM 281 CB TYR A 19 3.285 -2.885 -2.488 1.00 0.00 C ATOM 282 CG TYR A 19 4.186 -2.791 -3.709 1.00 0.00 C ATOM 283 CD1 TYR A 19 3.753 -2.199 -4.907 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.479 -3.318 -3.635 1.00 0.00 C ATOM 285 CE1 TYR A 19 4.600 -2.133 -6.016 1.00 0.00 C ATOM 286 CE2 TYR A 19 6.329 -3.251 -4.744 1.00 0.00 C ATOM 287 CZ TYR A 19 5.892 -2.661 -5.937 1.00 0.00 C ATOM 288 OH TYR A 19 6.728 -2.603 -7.033 1.00 0.00 O ATOM 0 H TYR A 19 3.173 -0.478 -2.971 1.00 0.00 H new ATOM 0 HA TYR A 19 1.418 -2.570 -3.543 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.801 -2.454 -1.630 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.105 -3.935 -2.257 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.755 -1.791 -4.971 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.822 -3.778 -2.720 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.257 -1.675 -6.932 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.328 -3.656 -4.680 1.00 0.00 H new ATOM 0 HH TYR A 19 7.589 -3.013 -6.809 1.00 0.00 H new ATOM 298 N VAL A 20 1.644 -1.775 -0.345 1.00 0.00 N ATOM 299 CA VAL A 20 1.005 -1.848 0.989 1.00 0.00 C ATOM 300 C VAL A 20 -0.327 -1.076 1.019 1.00 0.00 C ATOM 301 O VAL A 20 -1.252 -1.499 1.689 1.00 0.00 O ATOM 302 CB VAL A 20 1.993 -1.318 2.034 1.00 0.00 C ATOM 303 CG1 VAL A 20 1.285 -0.834 3.299 1.00 0.00 C ATOM 304 CG2 VAL A 20 2.981 -2.428 2.412 1.00 0.00 C ATOM 0 H VAL A 20 2.499 -1.220 -0.369 1.00 0.00 H new ATOM 0 HA VAL A 20 0.761 -2.885 1.220 1.00 0.00 H new ATOM 0 HB VAL A 20 2.515 -0.470 1.592 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.024 -0.467 4.012 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.595 -0.029 3.045 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.730 -1.660 3.744 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.684 -2.052 3.155 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.435 -3.276 2.826 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.527 -2.747 1.524 1.00 0.00 H new ATOM 314 N ILE A 21 -0.423 0.032 0.314 1.00 0.00 N ATOM 315 CA ILE A 21 -1.669 0.853 0.286 1.00 0.00 C ATOM 316 C ILE A 21 -2.819 0.049 -0.325 1.00 0.00 C ATOM 317 O ILE A 21 -3.891 -0.020 0.253 1.00 0.00 O ATOM 318 CB ILE A 21 -1.453 2.132 -0.524 1.00 0.00 C ATOM 319 CG1 ILE A 21 -0.156 2.795 -0.056 1.00 0.00 C ATOM 320 CG2 ILE A 21 -2.642 3.058 -0.277 1.00 0.00 C ATOM 321 CD1 ILE A 21 -0.085 4.283 -0.403 1.00 0.00 C ATOM 0 H ILE A 21 0.335 0.406 -0.257 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.922 1.122 1.311 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.376 1.915 -1.589 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.062 2.675 1.023 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.692 2.281 -0.509 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.510 3.979 -0.845 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.560 2.564 -0.594 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.705 3.293 0.785 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.858 4.696 -0.045 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.148 4.408 -1.484 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.914 4.807 0.072 1.00 0.00 H new ATOM 333 N ASN A 22 -2.585 -0.546 -1.474 1.00 0.00 N ATOM 334 CA ASN A 22 -3.631 -1.360 -2.159 1.00 0.00 C ATOM 335 C ASN A 22 -3.679 -2.795 -1.597 1.00 0.00 C ATOM 336 O ASN A 22 -4.609 -3.517 -1.910 1.00 0.00 O ATOM 337 CB ASN A 22 -3.457 -1.396 -3.690 1.00 0.00 C ATOM 338 CG ASN A 22 -2.265 -0.619 -4.272 1.00 0.00 C ATOM 339 OD1 ASN A 22 -1.405 -1.220 -4.882 1.00 0.00 O ATOM 340 ND2 ASN A 22 -2.167 0.677 -4.128 1.00 0.00 N ATOM 0 H ASN A 22 -1.695 -0.498 -1.970 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.580 -0.865 -1.953 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.365 -2.438 -3.997 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -4.369 -1.009 -4.144 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -1.372 1.176 -4.527 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -2.886 1.189 -3.617 1.00 0.00 H new ATOM 347 N GLY A 23 -2.721 -3.218 -0.793 1.00 0.00 N ATOM 348 CA GLY A 23 -2.701 -4.599 -0.206 1.00 0.00 C ATOM 349 C GLY A 23 -2.107 -5.638 -1.169 1.00 0.00 C ATOM 350 O GLY A 23 -2.319 -6.822 -0.977 1.00 0.00 O ATOM 0 H GLY A 23 -1.928 -2.640 -0.513 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.121 -4.590 0.717 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.717 -4.893 0.059 1.00 0.00 H new ATOM 354 N LYS A 24 -1.376 -5.216 -2.177 1.00 0.00 N ATOM 355 CA LYS A 24 -0.746 -6.132 -3.176 1.00 0.00 C ATOM 356 C LYS A 24 0.708 -6.491 -2.823 1.00 0.00 C ATOM 357 O LYS A 24 1.396 -7.069 -3.645 1.00 0.00 O ATOM 358 CB LYS A 24 -0.759 -5.400 -4.510 1.00 0.00 C ATOM 359 CG LYS A 24 -2.005 -5.751 -5.331 1.00 0.00 C ATOM 360 CD LYS A 24 -3.116 -4.719 -5.106 1.00 0.00 C ATOM 361 CE LYS A 24 -4.485 -5.411 -5.032 1.00 0.00 C ATOM 362 NZ LYS A 24 -5.317 -5.113 -6.240 1.00 0.00 N ATOM 0 H LYS A 24 -1.185 -4.229 -2.351 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.306 -7.067 -3.199 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.727 -4.324 -4.336 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.136 -5.658 -5.076 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.749 -5.791 -6.390 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.362 -6.742 -5.052 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.929 -4.170 -4.183 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.113 -3.990 -5.917 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.345 -6.488 -4.942 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.012 -5.082 -4.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.234 -5.596 -6.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.471 -4.087 -6.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.825 -5.449 -7.092 1.00 0.00 H new ATOM 376 N ALA A 25 1.169 -6.159 -1.637 1.00 0.00 N ATOM 377 CA ALA A 25 2.566 -6.444 -1.162 1.00 0.00 C ATOM 378 C ALA A 25 3.092 -7.829 -1.572 1.00 0.00 C ATOM 379 O ALA A 25 4.109 -7.908 -2.242 1.00 0.00 O ATOM 380 CB ALA A 25 2.624 -6.309 0.363 1.00 0.00 C ATOM 0 H ALA A 25 0.600 -5.675 -0.942 1.00 0.00 H new ATOM 0 HA ALA A 25 3.212 -5.712 -1.647 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.637 -6.516 0.708 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.343 -5.296 0.650 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.934 -7.020 0.818 1.00 0.00 H new ATOM 386 N LYS A 26 2.409 -8.883 -1.177 1.00 0.00 N ATOM 387 CA LYS A 26 2.801 -10.288 -1.503 1.00 0.00 C ATOM 388 C LYS A 26 2.935 -10.480 -3.024 1.00 0.00 C ATOM 389 O LYS A 26 3.804 -11.206 -3.471 1.00 0.00 O ATOM 390 CB LYS A 26 1.739 -11.243 -0.943 1.00 0.00 C ATOM 391 CG LYS A 26 2.311 -12.094 0.199 1.00 0.00 C ATOM 392 CD LYS A 26 1.597 -11.753 1.512 1.00 0.00 C ATOM 393 CE LYS A 26 1.876 -12.825 2.575 1.00 0.00 C ATOM 394 NZ LYS A 26 3.025 -12.428 3.441 1.00 0.00 N ATOM 0 H LYS A 26 1.559 -8.817 -0.617 1.00 0.00 H new ATOM 0 HA LYS A 26 3.769 -10.503 -1.051 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.885 -10.671 -0.582 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.374 -11.893 -1.738 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.187 -13.153 -0.028 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.381 -11.912 0.299 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.932 -10.780 1.872 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.524 -11.676 1.339 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.988 -12.975 3.188 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.093 -13.777 2.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.934 -12.887 4.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.916 -12.725 2.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 3.027 -11.395 3.564 1.00 0.00 H new ATOM 408 N GLN A 27 2.087 -9.834 -3.794 1.00 0.00 N ATOM 409 CA GLN A 27 2.101 -9.922 -5.293 1.00 0.00 C ATOM 410 C GLN A 27 3.424 -9.399 -5.867 1.00 0.00 C ATOM 411 O GLN A 27 3.951 -9.952 -6.816 1.00 0.00 O ATOM 412 CB GLN A 27 1.028 -9.006 -5.899 1.00 0.00 C ATOM 413 CG GLN A 27 -0.338 -9.213 -5.241 1.00 0.00 C ATOM 414 CD GLN A 27 -1.432 -9.309 -6.307 1.00 0.00 C ATOM 415 OE1 GLN A 27 -2.027 -8.318 -6.685 1.00 0.00 O ATOM 416 NE2 GLN A 27 -1.739 -10.467 -6.821 1.00 0.00 N ATOM 0 H GLN A 27 1.356 -9.224 -3.428 1.00 0.00 H new ATOM 0 HA GLN A 27 1.938 -10.972 -5.535 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.332 -7.966 -5.784 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.948 -9.199 -6.969 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.326 -10.122 -4.640 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.552 -8.386 -4.564 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.249 -11.307 -6.514 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.469 -10.533 -7.530 1.00 0.00 H new ATOM 425 N TYR A 28 3.919 -8.330 -5.295 1.00 0.00 N ATOM 426 CA TYR A 28 5.176 -7.675 -5.737 1.00 0.00 C ATOM 427 C TYR A 28 6.406 -8.317 -5.075 1.00 0.00 C ATOM 428 O TYR A 28 6.870 -9.339 -5.551 1.00 0.00 O ATOM 429 CB TYR A 28 4.967 -6.198 -5.381 1.00 0.00 C ATOM 430 CG TYR A 28 3.795 -5.610 -6.139 1.00 0.00 C ATOM 431 CD1 TYR A 28 3.747 -5.668 -7.537 1.00 0.00 C ATOM 432 CD2 TYR A 28 2.754 -4.995 -5.437 1.00 0.00 C ATOM 433 CE1 TYR A 28 2.667 -5.111 -8.230 1.00 0.00 C ATOM 434 CE2 TYR A 28 1.675 -4.441 -6.128 1.00 0.00 C ATOM 435 CZ TYR A 28 1.629 -4.497 -7.524 1.00 0.00 C ATOM 436 OH TYR A 28 0.562 -3.942 -8.197 1.00 0.00 O ATOM 0 H TYR A 28 3.475 -7.868 -4.501 1.00 0.00 H new ATOM 0 HA TYR A 28 5.379 -7.791 -6.802 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.795 -6.101 -4.309 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.871 -5.635 -5.611 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.548 -6.145 -8.083 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.785 -4.948 -4.358 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.635 -5.155 -9.309 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.873 -3.967 -5.582 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.068 -3.559 -7.552 1.00 0.00 H new ATOM 446 N ARG A 29 6.923 -7.744 -4.008 1.00 0.00 N ATOM 447 CA ARG A 29 8.112 -8.286 -3.287 1.00 0.00 C ATOM 448 C ARG A 29 8.245 -7.673 -1.884 1.00 0.00 C ATOM 449 O ARG A 29 9.326 -7.343 -1.425 1.00 0.00 O ATOM 450 CB ARG A 29 9.376 -8.105 -4.140 1.00 0.00 C ATOM 451 CG ARG A 29 9.809 -9.459 -4.704 1.00 0.00 C ATOM 452 CD ARG A 29 11.335 -9.569 -4.712 1.00 0.00 C ATOM 453 NE ARG A 29 11.828 -9.964 -3.358 1.00 0.00 N ATOM 454 CZ ARG A 29 12.606 -9.163 -2.680 1.00 0.00 C ATOM 455 NH1 ARG A 29 13.903 -9.242 -2.843 1.00 0.00 N ATOM 456 NH2 ARG A 29 12.088 -8.294 -1.849 1.00 0.00 N ATOM 0 H ARG A 29 6.549 -6.889 -3.597 1.00 0.00 H new ATOM 0 HA ARG A 29 7.975 -9.356 -3.134 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.182 -7.406 -4.953 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.177 -7.678 -3.536 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.383 -10.263 -4.104 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.424 -9.578 -5.717 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.651 -10.305 -5.451 1.00 0.00 H new ATOM 0 HD3 ARG A 29 11.775 -8.615 -5.004 1.00 0.00 H new ATOM 0 HE ARG A 29 11.556 -10.863 -2.961 1.00 0.00 H new ATOM 0 HH11 ARG A 29 14.295 -9.923 -3.493 1.00 0.00 H new ATOM 0 HH12 ARG A 29 14.521 -8.622 -2.320 1.00 0.00 H new ATOM 0 HH21 ARG A 29 11.076 -8.242 -1.731 1.00 0.00 H new ATOM 0 HH22 ARG A 29 12.696 -7.669 -1.320 1.00 0.00 H new ATOM 470 N VAL A 30 7.133 -7.537 -1.206 1.00 0.00 N ATOM 471 CA VAL A 30 7.088 -6.971 0.176 1.00 0.00 C ATOM 472 C VAL A 30 6.089 -7.812 1.000 1.00 0.00 C ATOM 473 O VAL A 30 5.332 -7.296 1.798 1.00 0.00 O ATOM 474 CB VAL A 30 6.730 -5.468 0.113 1.00 0.00 C ATOM 475 CG1 VAL A 30 7.386 -4.747 -1.062 1.00 0.00 C ATOM 476 CG2 VAL A 30 5.240 -5.206 -0.052 1.00 0.00 C ATOM 0 H VAL A 30 6.219 -7.806 -1.570 1.00 0.00 H new ATOM 0 HA VAL A 30 8.058 -7.026 0.670 1.00 0.00 H new ATOM 0 HB VAL A 30 7.093 -5.094 1.070 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.096 -3.696 -1.052 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.470 -4.825 -0.978 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.061 -5.204 -1.997 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.061 -4.131 -0.089 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.890 -5.664 -0.977 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.700 -5.635 0.792 1.00 0.00 H new ATOM 486 N SER A 31 6.110 -9.114 0.777 1.00 0.00 N ATOM 487 CA SER A 31 5.241 -10.144 1.434 1.00 0.00 C ATOM 488 C SER A 31 4.793 -9.788 2.860 1.00 0.00 C ATOM 489 O SER A 31 3.610 -9.820 3.145 1.00 0.00 O ATOM 490 CB SER A 31 5.983 -11.488 1.374 1.00 0.00 C ATOM 491 OG SER A 31 5.134 -12.557 1.785 1.00 0.00 O ATOM 0 H SER A 31 6.756 -9.529 0.105 1.00 0.00 H new ATOM 0 HA SER A 31 4.301 -10.198 0.885 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.336 -11.668 0.358 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.864 -11.451 2.015 1.00 0.00 H new ATOM 0 HG SER A 31 5.627 -13.403 1.737 1.00 0.00 H new ATOM 497 N ASP A 32 5.721 -9.452 3.717 1.00 0.00 N ATOM 498 CA ASP A 32 5.402 -9.079 5.136 1.00 0.00 C ATOM 499 C ASP A 32 6.351 -8.018 5.699 1.00 0.00 C ATOM 500 O ASP A 32 5.906 -7.133 6.408 1.00 0.00 O ATOM 501 CB ASP A 32 5.408 -10.318 6.035 1.00 0.00 C ATOM 502 CG ASP A 32 4.004 -10.532 6.617 1.00 0.00 C ATOM 503 OD1 ASP A 32 3.637 -9.795 7.519 1.00 0.00 O ATOM 504 OD2 ASP A 32 3.317 -11.426 6.151 1.00 0.00 O ATOM 0 H ASP A 32 6.715 -9.418 3.490 1.00 0.00 H new ATOM 0 HA ASP A 32 4.403 -8.643 5.124 1.00 0.00 H new ATOM 0 HB2 ASP A 32 5.714 -11.194 5.463 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.132 -10.193 6.840 1.00 0.00 H new ATOM 509 N LYS A 33 7.622 -8.114 5.382 1.00 0.00 N ATOM 510 CA LYS A 33 8.679 -7.160 5.844 1.00 0.00 C ATOM 511 C LYS A 33 8.189 -5.710 5.724 1.00 0.00 C ATOM 512 O LYS A 33 8.150 -4.997 6.714 1.00 0.00 O ATOM 513 CB LYS A 33 9.919 -7.356 4.973 1.00 0.00 C ATOM 514 CG LYS A 33 10.602 -8.692 5.286 1.00 0.00 C ATOM 515 CD LYS A 33 10.413 -9.658 4.112 1.00 0.00 C ATOM 516 CE LYS A 33 11.746 -9.876 3.389 1.00 0.00 C ATOM 517 NZ LYS A 33 11.878 -11.298 2.953 1.00 0.00 N ATOM 0 H LYS A 33 7.986 -8.859 4.788 1.00 0.00 H new ATOM 0 HA LYS A 33 8.913 -7.356 6.891 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.638 -7.325 3.920 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.619 -6.537 5.140 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.664 -8.533 5.471 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.181 -9.122 6.195 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.027 -10.611 4.474 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.675 -9.258 3.417 1.00 0.00 H new ATOM 0 HE2 LYS A 33 11.809 -9.217 2.523 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.572 -9.614 4.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 12.787 -11.428 2.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.839 -11.921 3.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.100 -11.536 2.305 1.00 0.00 H new ATOM 531 N THR A 34 7.814 -5.286 4.535 1.00 0.00 N ATOM 532 CA THR A 34 7.310 -3.890 4.329 1.00 0.00 C ATOM 533 C THR A 34 5.851 -3.803 4.782 1.00 0.00 C ATOM 534 O THR A 34 5.423 -2.716 5.098 1.00 0.00 O ATOM 535 CB THR A 34 7.452 -3.431 2.866 1.00 0.00 C ATOM 536 OG1 THR A 34 8.320 -2.312 2.816 1.00 0.00 O ATOM 537 CG2 THR A 34 6.112 -3.039 2.220 1.00 0.00 C ATOM 0 H THR A 34 7.837 -5.857 3.690 1.00 0.00 H new ATOM 0 HA THR A 34 7.922 -3.218 4.931 1.00 0.00 H new ATOM 0 HB THR A 34 7.849 -4.277 2.305 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.906 -2.387 2.034 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.283 -2.725 1.190 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.438 -3.896 2.232 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.665 -2.218 2.780 1.00 0.00 H new ATOM 545 N VAL A 35 5.101 -4.886 4.814 1.00 0.00 N ATOM 546 CA VAL A 35 3.674 -4.839 5.248 1.00 0.00 C ATOM 547 C VAL A 35 3.660 -4.143 6.612 1.00 0.00 C ATOM 548 O VAL A 35 3.215 -3.021 6.694 1.00 0.00 O ATOM 549 CB VAL A 35 3.106 -6.267 5.284 1.00 0.00 C ATOM 550 CG1 VAL A 35 1.613 -6.273 5.587 1.00 0.00 C ATOM 551 CG2 VAL A 35 3.270 -6.900 3.906 1.00 0.00 C ATOM 0 H VAL A 35 5.431 -5.815 4.551 1.00 0.00 H new ATOM 0 HA VAL A 35 3.037 -4.281 4.561 1.00 0.00 H new ATOM 0 HB VAL A 35 3.643 -6.811 6.061 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.249 -7.300 5.604 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.437 -5.810 6.558 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.083 -5.713 4.816 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.870 -7.914 3.921 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.730 -6.308 3.167 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.327 -6.931 3.643 1.00 0.00 H new ATOM 561 N GLU A 36 4.146 -4.758 7.658 1.00 0.00 N ATOM 562 CA GLU A 36 4.154 -4.081 9.002 1.00 0.00 C ATOM 563 C GLU A 36 4.857 -2.704 8.947 1.00 0.00 C ATOM 564 O GLU A 36 4.441 -1.776 9.621 1.00 0.00 O ATOM 565 CB GLU A 36 4.807 -4.992 10.055 1.00 0.00 C ATOM 566 CG GLU A 36 6.221 -5.418 9.628 1.00 0.00 C ATOM 567 CD GLU A 36 6.763 -6.499 10.570 1.00 0.00 C ATOM 568 OE1 GLU A 36 6.491 -7.668 10.337 1.00 0.00 O ATOM 569 OE2 GLU A 36 7.448 -6.146 11.516 1.00 0.00 O ATOM 0 H GLU A 36 4.539 -5.699 7.646 1.00 0.00 H new ATOM 0 HA GLU A 36 3.119 -3.901 9.291 1.00 0.00 H new ATOM 0 HB2 GLU A 36 4.856 -4.470 11.010 1.00 0.00 H new ATOM 0 HB3 GLU A 36 4.189 -5.877 10.207 1.00 0.00 H new ATOM 0 HG2 GLU A 36 6.200 -5.795 8.606 1.00 0.00 H new ATOM 0 HG3 GLU A 36 6.885 -4.554 9.636 1.00 0.00 H new ATOM 576 N LYS A 37 5.899 -2.582 8.155 1.00 0.00 N ATOM 577 CA LYS A 37 6.696 -1.319 7.982 1.00 0.00 C ATOM 578 C LYS A 37 5.881 -0.174 7.348 1.00 0.00 C ATOM 579 O LYS A 37 5.738 0.898 7.906 1.00 0.00 O ATOM 580 CB LYS A 37 7.862 -1.649 7.036 1.00 0.00 C ATOM 581 CG LYS A 37 8.926 -0.551 7.047 1.00 0.00 C ATOM 582 CD LYS A 37 9.850 -0.726 5.839 1.00 0.00 C ATOM 583 CE LYS A 37 11.050 0.217 5.970 1.00 0.00 C ATOM 584 NZ LYS A 37 11.992 0.053 4.819 1.00 0.00 N ATOM 0 H LYS A 37 6.249 -3.355 7.588 1.00 0.00 H new ATOM 0 HA LYS A 37 7.020 -0.982 8.967 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.313 -2.596 7.331 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.483 -1.779 6.022 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.452 0.430 7.017 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.503 -0.598 7.970 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.192 -1.759 5.776 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.306 -0.514 4.919 1.00 0.00 H new ATOM 0 HE2 LYS A 37 10.702 1.249 6.015 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.574 0.016 6.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.952 -0.122 5.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.689 -0.752 4.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.990 0.919 4.243 1.00 0.00 H new ATOM 598 N VAL A 38 5.379 -0.435 6.169 1.00 0.00 N ATOM 599 CA VAL A 38 4.575 0.514 5.345 1.00 0.00 C ATOM 600 C VAL A 38 3.093 0.541 5.737 1.00 0.00 C ATOM 601 O VAL A 38 2.498 1.606 5.676 1.00 0.00 O ATOM 602 CB VAL A 38 4.785 0.078 3.884 1.00 0.00 C ATOM 603 CG1 VAL A 38 3.945 0.870 2.887 1.00 0.00 C ATOM 604 CG2 VAL A 38 6.255 0.245 3.497 1.00 0.00 C ATOM 0 H VAL A 38 5.507 -1.339 5.714 1.00 0.00 H new ATOM 0 HA VAL A 38 4.906 1.540 5.506 1.00 0.00 H new ATOM 0 HB VAL A 38 4.471 -0.965 3.835 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.143 0.510 1.877 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.888 0.740 3.118 1.00 0.00 H new ATOM 0 HG13 VAL A 38 4.203 1.927 2.952 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.396 -0.065 2.462 1.00 0.00 H new ATOM 0 HG22 VAL A 38 6.543 1.291 3.605 1.00 0.00 H new ATOM 0 HG23 VAL A 38 6.875 -0.371 4.148 1.00 0.00 H new ATOM 614 N MET A 39 2.507 -0.575 6.123 1.00 0.00 N ATOM 615 CA MET A 39 1.058 -0.594 6.510 1.00 0.00 C ATOM 616 C MET A 39 0.835 0.312 7.724 1.00 0.00 C ATOM 617 O MET A 39 -0.174 0.990 7.795 1.00 0.00 O ATOM 618 CB MET A 39 0.561 -2.006 6.845 1.00 0.00 C ATOM 619 CG MET A 39 0.751 -2.988 5.679 1.00 0.00 C ATOM 620 SD MET A 39 -0.777 -3.149 4.722 1.00 0.00 S ATOM 621 CE MET A 39 -0.047 -4.011 3.307 1.00 0.00 C ATOM 0 H MET A 39 2.977 -1.478 6.186 1.00 0.00 H new ATOM 0 HA MET A 39 0.492 -0.234 5.651 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.095 -2.378 7.720 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.495 -1.963 7.111 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.556 -2.640 5.032 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.050 -3.963 6.063 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.445 -3.594 2.382 1.00 0.00 H new ATOM 0 HE2 MET A 39 1.036 -3.887 3.324 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.291 -5.072 3.362 1.00 0.00 H new ATOM 631 N ALA A 40 1.772 0.319 8.646 1.00 0.00 N ATOM 632 CA ALA A 40 1.697 1.162 9.880 1.00 0.00 C ATOM 633 C ALA A 40 1.423 2.634 9.530 1.00 0.00 C ATOM 634 O ALA A 40 0.786 3.311 10.309 1.00 0.00 O ATOM 635 CB ALA A 40 3.030 1.079 10.633 1.00 0.00 C ATOM 0 H ALA A 40 2.617 -0.249 8.588 1.00 0.00 H new ATOM 0 HA ALA A 40 0.881 0.788 10.498 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.978 1.692 11.533 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.227 0.044 10.910 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.833 1.442 9.992 1.00 0.00 H new ATOM 641 N VAL A 41 1.889 3.106 8.392 1.00 0.00 N ATOM 642 CA VAL A 41 1.685 4.517 7.949 1.00 0.00 C ATOM 643 C VAL A 41 0.391 4.604 7.121 1.00 0.00 C ATOM 644 O VAL A 41 -0.407 5.493 7.344 1.00 0.00 O ATOM 645 CB VAL A 41 2.966 4.936 7.194 1.00 0.00 C ATOM 646 CG1 VAL A 41 2.737 5.299 5.727 1.00 0.00 C ATOM 647 CG2 VAL A 41 3.628 6.112 7.916 1.00 0.00 C ATOM 0 H VAL A 41 2.423 2.542 7.731 1.00 0.00 H new ATOM 0 HA VAL A 41 1.544 5.215 8.774 1.00 0.00 H new ATOM 0 HB VAL A 41 3.617 4.061 7.193 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.685 5.581 5.270 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.322 4.440 5.200 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.040 6.135 5.663 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.531 6.405 7.381 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.937 6.954 7.950 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.888 5.815 8.932 1.00 0.00 H new ATOM 657 N VAL A 42 0.169 3.706 6.189 1.00 0.00 N ATOM 658 CA VAL A 42 -1.076 3.736 5.352 1.00 0.00 C ATOM 659 C VAL A 42 -2.310 3.687 6.264 1.00 0.00 C ATOM 660 O VAL A 42 -3.238 4.448 6.057 1.00 0.00 O ATOM 661 CB VAL A 42 -1.081 2.562 4.359 1.00 0.00 C ATOM 662 CG1 VAL A 42 -2.343 2.584 3.489 1.00 0.00 C ATOM 663 CG2 VAL A 42 0.150 2.647 3.451 1.00 0.00 C ATOM 0 H VAL A 42 0.808 2.942 5.969 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.102 4.662 4.777 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.063 1.635 4.931 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.322 1.743 2.796 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.225 2.507 4.125 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.381 3.517 2.927 1.00 0.00 H new ATOM 0 HG21 VAL A 42 0.143 1.813 2.749 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.131 3.587 2.899 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.054 2.602 4.058 1.00 0.00 H new ATOM 673 N ARG A 43 -2.308 2.814 7.245 1.00 0.00 N ATOM 674 CA ARG A 43 -3.446 2.684 8.187 1.00 0.00 C ATOM 675 C ARG A 43 -3.395 3.747 9.299 1.00 0.00 C ATOM 676 O ARG A 43 -4.413 4.011 9.913 1.00 0.00 O ATOM 677 CB ARG A 43 -3.439 1.268 8.768 1.00 0.00 C ATOM 678 CG ARG A 43 -3.950 0.259 7.736 1.00 0.00 C ATOM 679 CD ARG A 43 -4.907 -0.736 8.401 1.00 0.00 C ATOM 680 NE ARG A 43 -5.968 -1.141 7.433 1.00 0.00 N ATOM 681 CZ ARG A 43 -6.845 -2.050 7.769 1.00 0.00 C ATOM 682 NH1 ARG A 43 -7.890 -1.706 8.476 1.00 0.00 N ATOM 683 NH2 ARG A 43 -6.665 -3.291 7.396 1.00 0.00 N ATOM 0 H ARG A 43 -1.538 2.171 7.429 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.377 2.854 7.647 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.428 1.001 9.076 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.064 1.232 9.660 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -4.461 0.781 6.927 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.110 -0.274 7.291 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.356 -1.614 8.739 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.360 -0.284 9.283 1.00 0.00 H new ATOM 0 HE ARG A 43 -6.009 -0.709 6.510 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -8.016 -0.735 8.761 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -8.579 -2.409 8.743 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -5.844 -3.544 6.846 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -7.346 -4.005 7.655 1.00 0.00 H new ATOM 697 N GLU A 44 -2.252 4.350 9.544 1.00 0.00 N ATOM 698 CA GLU A 44 -2.098 5.407 10.591 1.00 0.00 C ATOM 699 C GLU A 44 -2.808 6.650 10.051 1.00 0.00 C ATOM 700 O GLU A 44 -3.594 7.280 10.734 1.00 0.00 O ATOM 701 CB GLU A 44 -0.594 5.649 10.838 1.00 0.00 C ATOM 702 CG GLU A 44 -0.207 7.119 11.063 1.00 0.00 C ATOM 703 CD GLU A 44 -0.488 7.563 12.504 1.00 0.00 C ATOM 704 OE1 GLU A 44 0.329 7.273 13.364 1.00 0.00 O ATOM 705 OE2 GLU A 44 -1.513 8.188 12.725 1.00 0.00 O ATOM 0 H GLU A 44 -1.390 4.142 9.040 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.535 5.125 11.549 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.285 5.069 11.708 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.034 5.267 9.985 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.851 7.256 10.839 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.763 7.752 10.372 1.00 0.00 H new ATOM 712 N HIS A 45 -2.514 6.975 8.815 1.00 0.00 N ATOM 713 CA HIS A 45 -3.106 8.148 8.120 1.00 0.00 C ATOM 714 C HIS A 45 -4.467 7.785 7.504 1.00 0.00 C ATOM 715 O HIS A 45 -5.239 8.676 7.200 1.00 0.00 O ATOM 716 CB HIS A 45 -2.095 8.553 7.051 1.00 0.00 C ATOM 717 CG HIS A 45 -0.787 8.913 7.712 1.00 0.00 C ATOM 718 ND1 HIS A 45 -0.604 10.056 8.474 1.00 0.00 N ATOM 719 CD2 HIS A 45 0.418 8.257 7.738 1.00 0.00 C ATOM 720 CE1 HIS A 45 0.668 10.046 8.916 1.00 0.00 C ATOM 721 NE2 HIS A 45 1.336 8.972 8.498 1.00 0.00 N ATOM 0 H HIS A 45 -1.858 6.447 8.240 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.296 8.972 8.807 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.946 7.735 6.346 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.473 9.401 6.480 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -1.304 10.773 8.665 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.623 7.321 7.240 1.00 0.00 H new ATOM 0 HE1 HIS A 45 1.097 10.819 9.537 1.00 0.00 H new ATOM 729 N ASN A 46 -4.750 6.507 7.323 1.00 0.00 N ATOM 730 CA ASN A 46 -6.037 6.006 6.732 1.00 0.00 C ATOM 731 C ASN A 46 -6.120 6.395 5.246 1.00 0.00 C ATOM 732 O ASN A 46 -7.180 6.668 4.706 1.00 0.00 O ATOM 733 CB ASN A 46 -7.193 6.610 7.531 1.00 0.00 C ATOM 734 CG ASN A 46 -8.507 5.850 7.313 1.00 0.00 C ATOM 735 OD1 ASN A 46 -9.424 6.363 6.702 1.00 0.00 O ATOM 736 ND2 ASN A 46 -8.657 4.643 7.788 1.00 0.00 N ATOM 0 H ASN A 46 -4.105 5.759 7.576 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.089 4.919 6.788 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.942 6.602 8.592 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.326 7.653 7.243 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -9.535 4.144 7.644 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -7.896 4.199 8.303 1.00 0.00 H new ATOM 743 N TYR A 47 -4.981 6.417 4.596 1.00 0.00 N ATOM 744 CA TYR A 47 -4.879 6.778 3.147 1.00 0.00 C ATOM 745 C TYR A 47 -5.479 5.688 2.241 1.00 0.00 C ATOM 746 O TYR A 47 -5.168 4.515 2.365 1.00 0.00 O ATOM 747 CB TYR A 47 -3.405 7.023 2.805 1.00 0.00 C ATOM 748 CG TYR A 47 -3.240 7.242 1.320 1.00 0.00 C ATOM 749 CD1 TYR A 47 -3.579 8.464 0.735 1.00 0.00 C ATOM 750 CD2 TYR A 47 -2.742 6.201 0.535 1.00 0.00 C ATOM 751 CE1 TYR A 47 -3.417 8.640 -0.645 1.00 0.00 C ATOM 752 CE2 TYR A 47 -2.580 6.375 -0.843 1.00 0.00 C ATOM 753 CZ TYR A 47 -2.919 7.596 -1.433 1.00 0.00 C ATOM 754 OH TYR A 47 -2.756 7.769 -2.791 1.00 0.00 O ATOM 0 H TYR A 47 -4.085 6.191 5.028 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.457 7.684 2.968 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -3.038 7.892 3.351 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.805 6.171 3.123 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.964 9.269 1.343 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.481 5.258 0.993 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -3.677 9.583 -1.102 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -2.194 5.569 -1.449 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.399 6.946 -3.185 1.00 0.00 H new