USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 196 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 9 GLN : amide:sc= -0.0742 X(o=-0.074,f=-0.23) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc=-0.00906 K(o=-0.0091,f=-0.61) USER MOD Single : A 26 HIS : no HD1:sc= -1.01 K(o=-1,f=-1.6) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 3.179 3.378 -0.362 1.00 53.54 N ATOM 16 CA PRO A 2 2.953 2.319 -1.350 1.00 30.21 C ATOM 17 C PRO A 2 4.249 1.846 -2.000 1.00 10.51 C ATOM 18 O PRO A 2 5.223 2.595 -2.082 1.00 5.55 O ATOM 19 CB PRO A 2 2.047 2.987 -2.387 1.00 43.50 C ATOM 20 CG PRO A 2 2.343 4.443 -2.266 1.00 63.55 C ATOM 21 CD PRO A 2 2.664 4.681 -0.817 1.00 11.21 C ATOM 0 HA PRO A 2 2.520 1.427 -0.898 1.00 30.21 H new ATOM 0 HB2 PRO A 2 2.259 2.622 -3.392 1.00 43.50 H new ATOM 0 HB3 PRO A 2 0.996 2.779 -2.187 1.00 43.50 H new ATOM 0 HG2 PRO A 2 3.181 4.725 -2.903 1.00 63.55 H new ATOM 0 HG3 PRO A 2 1.488 5.042 -2.580 1.00 63.55 H new ATOM 0 HD2 PRO A 2 3.405 5.471 -0.694 1.00 11.21 H new ATOM 0 HD3 PRO A 2 1.781 4.982 -0.254 1.00 11.21 H new ATOM 29 N LEU A 3 4.254 0.601 -2.461 1.00 60.15 N ATOM 30 CA LEU A 3 5.431 0.028 -3.106 1.00 1.45 C ATOM 31 C LEU A 3 5.622 0.607 -4.504 1.00 3.01 C ATOM 32 O LEU A 3 4.686 1.104 -5.130 1.00 70.11 O ATOM 33 CB LEU A 3 5.304 -1.494 -3.184 1.00 41.01 C ATOM 34 CG LEU A 3 4.787 -2.057 -4.508 1.00 52.14 C ATOM 35 CD1 LEU A 3 5.933 -2.621 -5.333 1.00 25.43 C ATOM 36 CD2 LEU A 3 3.731 -3.124 -4.258 1.00 64.13 C ATOM 0 H LEU A 3 3.456 -0.032 -2.401 1.00 60.15 H new ATOM 0 HA LEU A 3 6.304 0.283 -2.505 1.00 1.45 H new ATOM 0 HB2 LEU A 3 6.282 -1.931 -2.984 1.00 41.01 H new ATOM 0 HB3 LEU A 3 4.638 -1.824 -2.387 1.00 41.01 H new ATOM 0 HG LEU A 3 4.328 -1.245 -5.071 1.00 52.14 H new ATOM 0 HD11 LEU A 3 5.545 -3.017 -6.272 1.00 25.43 H new ATOM 0 HD12 LEU A 3 6.654 -1.831 -5.543 1.00 25.43 H new ATOM 0 HD13 LEU A 3 6.423 -3.420 -4.777 1.00 25.43 H new ATOM 0 HD21 LEU A 3 3.374 -3.513 -5.212 1.00 64.13 H new ATOM 0 HD22 LEU A 3 4.165 -3.936 -3.674 1.00 64.13 H new ATOM 0 HD23 LEU A 3 2.896 -2.688 -3.709 1.00 64.13 H new ATOM 48 N PRO A 4 6.864 0.540 -5.008 1.00 13.35 N ATOM 49 CA PRO A 4 7.206 1.050 -6.338 1.00 44.15 C ATOM 50 C PRO A 4 6.602 0.206 -7.456 1.00 2.42 C ATOM 51 O PRO A 4 6.623 -1.023 -7.398 1.00 71.24 O ATOM 52 CB PRO A 4 8.734 0.963 -6.369 1.00 63.01 C ATOM 53 CG PRO A 4 9.072 -0.114 -5.397 1.00 11.24 C ATOM 54 CD PRO A 4 8.028 -0.039 -4.317 1.00 2.43 C ATOM 0 HA PRO A 4 6.819 2.056 -6.500 1.00 44.15 H new ATOM 0 HB2 PRO A 4 9.097 0.722 -7.368 1.00 63.01 H new ATOM 0 HB3 PRO A 4 9.190 1.911 -6.084 1.00 63.01 H new ATOM 0 HG2 PRO A 4 9.065 -1.091 -5.879 1.00 11.24 H new ATOM 0 HG3 PRO A 4 10.071 0.031 -4.985 1.00 11.24 H new ATOM 0 HD2 PRO A 4 7.803 -1.023 -3.906 1.00 2.43 H new ATOM 0 HD3 PRO A 4 8.354 0.586 -3.486 1.00 2.43 H new ATOM 62 N ASP A 5 6.065 0.874 -8.471 1.00 5.31 N ATOM 63 CA ASP A 5 5.457 0.185 -9.603 1.00 14.32 C ATOM 64 C ASP A 5 6.523 -0.307 -10.577 1.00 14.13 C ATOM 65 O ASP A 5 6.485 -1.452 -11.028 1.00 43.11 O ATOM 66 CB ASP A 5 4.477 1.112 -10.325 1.00 5.32 C ATOM 67 CG ASP A 5 3.957 2.217 -9.427 1.00 34.14 C ATOM 68 OD1 ASP A 5 2.997 1.963 -8.668 1.00 70.34 O ATOM 69 OD2 ASP A 5 4.509 3.335 -9.481 1.00 10.40 O ATOM 0 H ASP A 5 6.038 1.892 -8.533 1.00 5.31 H new ATOM 0 HA ASP A 5 4.914 -0.679 -9.221 1.00 14.32 H new ATOM 0 HB2 ASP A 5 4.970 1.553 -11.191 1.00 5.32 H new ATOM 0 HB3 ASP A 5 3.637 0.527 -10.700 1.00 5.32 H new ATOM 74 N CYS A 6 7.472 0.566 -10.898 1.00 32.03 N ATOM 75 CA CYS A 6 8.548 0.222 -11.819 1.00 72.12 C ATOM 76 C CYS A 6 9.319 -0.999 -11.324 1.00 54.51 C ATOM 77 O CYS A 6 9.851 -1.775 -12.118 1.00 53.32 O ATOM 78 CB CYS A 6 9.501 1.407 -11.988 1.00 60.32 C ATOM 79 SG CYS A 6 8.664 3.002 -12.256 1.00 12.35 S ATOM 0 H CYS A 6 7.517 1.518 -10.533 1.00 32.03 H new ATOM 0 HA CYS A 6 8.103 -0.019 -12.785 1.00 72.12 H new ATOM 0 HB2 CYS A 6 10.130 1.483 -11.101 1.00 60.32 H new ATOM 0 HB3 CYS A 6 10.163 1.210 -12.831 1.00 60.32 H new ATOM 84 N CYS A 7 9.374 -1.162 -10.007 1.00 10.24 N ATOM 85 CA CYS A 7 10.079 -2.287 -9.404 1.00 11.31 C ATOM 86 C CYS A 7 9.336 -3.595 -9.660 1.00 52.41 C ATOM 87 O CYS A 7 9.941 -4.665 -9.708 1.00 64.42 O ATOM 88 CB CYS A 7 10.242 -2.066 -7.899 1.00 33.23 C ATOM 89 SG CYS A 7 11.941 -2.314 -7.290 1.00 72.23 S ATOM 0 H CYS A 7 8.939 -0.529 -9.336 1.00 10.24 H new ATOM 0 HA CYS A 7 11.065 -2.354 -9.863 1.00 11.31 H new ATOM 0 HB2 CYS A 7 9.925 -1.052 -7.655 1.00 33.23 H new ATOM 0 HB3 CYS A 7 9.575 -2.745 -7.369 1.00 33.23 H new ATOM 94 N ARG A 8 8.020 -3.499 -9.824 1.00 24.10 N ATOM 95 CA ARG A 8 7.194 -4.674 -10.074 1.00 43.03 C ATOM 96 C ARG A 8 7.276 -5.094 -11.539 1.00 25.31 C ATOM 97 O ARG A 8 7.336 -6.283 -11.850 1.00 73.51 O ATOM 98 CB ARG A 8 5.740 -4.391 -9.695 1.00 34.24 C ATOM 99 CG ARG A 8 4.752 -5.385 -10.285 1.00 0.44 C ATOM 100 CD ARG A 8 3.782 -4.706 -11.239 1.00 41.11 C ATOM 101 NE ARG A 8 2.480 -4.470 -10.620 1.00 45.43 N ATOM 102 CZ ARG A 8 1.502 -3.787 -11.205 1.00 30.23 C ATOM 103 NH1 ARG A 8 1.677 -3.277 -12.416 1.00 13.11 N ATOM 104 NH2 ARG A 8 0.345 -3.615 -10.577 1.00 45.54 N ATOM 0 H ARG A 8 7.504 -2.620 -9.788 1.00 24.10 H new ATOM 0 HA ARG A 8 7.571 -5.490 -9.458 1.00 43.03 H new ATOM 0 HB2 ARG A 8 5.648 -4.401 -8.609 1.00 34.24 H new ATOM 0 HB3 ARG A 8 5.475 -3.387 -10.028 1.00 34.24 H new ATOM 0 HG2 ARG A 8 5.295 -6.169 -10.813 1.00 0.44 H new ATOM 0 HG3 ARG A 8 4.196 -5.868 -9.481 1.00 0.44 H new ATOM 0 HD2 ARG A 8 4.204 -3.757 -11.570 1.00 41.11 H new ATOM 0 HD3 ARG A 8 3.654 -5.325 -12.127 1.00 41.11 H new ATOM 0 HE ARG A 8 2.313 -4.850 -9.688 1.00 45.43 H new ATOM 0 HH11 ARG A 8 2.564 -3.408 -12.901 1.00 13.11 H new ATOM 0 HH12 ARG A 8 0.924 -2.753 -12.862 1.00 13.11 H new ATOM 0 HH21 ARG A 8 0.207 -4.007 -9.646 1.00 45.54 H new ATOM 0 HH22 ARG A 8 -0.406 -3.091 -11.026 1.00 45.54 H new ATOM 118 N GLN A 9 7.279 -4.110 -12.432 1.00 71.33 N ATOM 119 CA GLN A 9 7.352 -4.379 -13.864 1.00 4.04 C ATOM 120 C GLN A 9 8.780 -4.217 -14.375 1.00 61.41 C ATOM 121 O GLN A 9 9.067 -4.485 -15.542 1.00 61.31 O ATOM 122 CB GLN A 9 6.415 -3.443 -14.628 1.00 50.04 C ATOM 123 CG GLN A 9 5.002 -3.406 -14.068 1.00 43.12 C ATOM 124 CD GLN A 9 3.943 -3.465 -15.151 1.00 63.13 C ATOM 125 OE1 GLN A 9 3.020 -4.278 -15.089 1.00 42.33 O ATOM 126 NE2 GLN A 9 4.071 -2.602 -16.152 1.00 52.12 N ATOM 0 H GLN A 9 7.232 -3.120 -12.190 1.00 71.33 H new ATOM 0 HA GLN A 9 7.040 -5.410 -14.032 1.00 4.04 H new ATOM 0 HB2 GLN A 9 6.830 -2.435 -14.612 1.00 50.04 H new ATOM 0 HB3 GLN A 9 6.375 -3.755 -15.672 1.00 50.04 H new ATOM 0 HG2 GLN A 9 4.864 -4.244 -13.384 1.00 43.12 H new ATOM 0 HG3 GLN A 9 4.870 -2.494 -13.485 1.00 43.12 H new ATOM 0 HE21 GLN A 9 4.852 -1.946 -16.163 1.00 52.12 H new ATOM 0 HE22 GLN A 9 3.389 -2.595 -16.910 1.00 52.12 H new ATOM 135 N LYS A 10 9.672 -3.777 -13.495 1.00 24.03 N ATOM 136 CA LYS A 10 11.071 -3.580 -13.856 1.00 3.04 C ATOM 137 C LYS A 10 11.193 -2.729 -15.116 1.00 24.31 C ATOM 138 O LYS A 10 11.984 -3.034 -16.010 1.00 21.15 O ATOM 139 CB LYS A 10 11.759 -4.930 -14.070 1.00 61.13 C ATOM 140 CG LYS A 10 12.198 -5.601 -12.780 1.00 42.12 C ATOM 141 CD LYS A 10 13.671 -5.971 -12.818 1.00 23.52 C ATOM 142 CE LYS A 10 14.167 -6.423 -11.453 1.00 5.24 C ATOM 143 NZ LYS A 10 15.498 -5.839 -11.125 1.00 73.02 N ATOM 0 H LYS A 10 9.451 -3.550 -12.526 1.00 24.03 H new ATOM 0 HA LYS A 10 11.562 -3.056 -13.036 1.00 3.04 H new ATOM 0 HB2 LYS A 10 11.078 -5.595 -14.602 1.00 61.13 H new ATOM 0 HB3 LYS A 10 12.630 -4.787 -14.710 1.00 61.13 H new ATOM 0 HG2 LYS A 10 12.011 -4.933 -11.939 1.00 42.12 H new ATOM 0 HG3 LYS A 10 11.601 -6.497 -12.613 1.00 42.12 H new ATOM 0 HD2 LYS A 10 13.829 -6.767 -13.546 1.00 23.52 H new ATOM 0 HD3 LYS A 10 14.254 -5.113 -13.153 1.00 23.52 H new ATOM 0 HE2 LYS A 10 13.445 -6.133 -10.690 1.00 5.24 H new ATOM 0 HE3 LYS A 10 14.233 -7.511 -11.432 1.00 5.24 H new ATOM 0 HZ1 LYS A 10 15.801 -6.171 -10.187 1.00 73.02 H new ATOM 0 HZ2 LYS A 10 16.193 -6.137 -11.839 1.00 73.02 H new ATOM 0 HZ3 LYS A 10 15.430 -4.801 -11.119 1.00 73.02 H new ATOM 157 N THR A 11 10.407 -1.660 -15.181 1.00 55.31 N ATOM 158 CA THR A 11 10.427 -0.765 -16.331 1.00 51.13 C ATOM 159 C THR A 11 11.093 0.562 -15.984 1.00 61.53 C ATOM 160 O THR A 11 11.389 1.369 -16.866 1.00 34.02 O ATOM 161 CB THR A 11 9.004 -0.491 -16.855 1.00 4.51 C ATOM 162 OG1 THR A 11 8.410 0.585 -16.119 1.00 24.52 O ATOM 163 CG2 THR A 11 8.135 -1.733 -16.737 1.00 63.52 C ATOM 0 H THR A 11 9.748 -1.392 -14.450 1.00 55.31 H new ATOM 0 HA THR A 11 11.003 -1.265 -17.110 1.00 51.13 H new ATOM 0 HB THR A 11 9.075 -0.216 -17.907 1.00 4.51 H new ATOM 0 HG1 THR A 11 7.507 0.754 -16.459 1.00 24.52 H new ATOM 0 HG21 THR A 11 7.135 -1.515 -17.113 1.00 63.52 H new ATOM 0 HG22 THR A 11 8.574 -2.541 -17.322 1.00 63.52 H new ATOM 0 HG23 THR A 11 8.071 -2.035 -15.691 1.00 63.52 H new ATOM 171 N CYS A 12 11.328 0.781 -14.695 1.00 31.10 N ATOM 172 CA CYS A 12 11.960 2.010 -14.231 1.00 31.25 C ATOM 173 C CYS A 12 12.439 1.864 -12.789 1.00 70.10 C ATOM 174 O CYS A 12 12.166 0.859 -12.132 1.00 3.40 O ATOM 175 CB CYS A 12 10.983 3.183 -14.339 1.00 24.42 C ATOM 176 SG CYS A 12 10.574 3.959 -12.742 1.00 75.44 S ATOM 0 H CYS A 12 11.090 0.123 -13.953 1.00 31.10 H new ATOM 0 HA CYS A 12 12.825 2.206 -14.865 1.00 31.25 H new ATOM 0 HB2 CYS A 12 11.410 3.938 -14.999 1.00 24.42 H new ATOM 0 HB3 CYS A 12 10.063 2.834 -14.807 1.00 24.42 H new ATOM 181 N SER A 13 13.154 2.874 -12.304 1.00 23.20 N ATOM 182 CA SER A 13 13.675 2.857 -10.942 1.00 14.11 C ATOM 183 C SER A 13 12.537 2.801 -9.927 1.00 23.05 C ATOM 184 O SER A 13 11.454 3.339 -10.159 1.00 63.33 O ATOM 185 CB SER A 13 14.539 4.094 -10.688 1.00 61.45 C ATOM 186 OG SER A 13 15.704 4.075 -11.495 1.00 41.51 O ATOM 0 H SER A 13 13.386 3.714 -12.834 1.00 23.20 H new ATOM 0 HA SER A 13 14.289 1.964 -10.825 1.00 14.11 H new ATOM 0 HB2 SER A 13 13.962 4.994 -10.898 1.00 61.45 H new ATOM 0 HB3 SER A 13 14.822 4.135 -9.636 1.00 61.45 H new ATOM 0 HG SER A 13 16.239 4.876 -11.316 1.00 41.51 H new ATOM 192 N CYS A 14 12.791 2.146 -8.799 1.00 24.23 N ATOM 193 CA CYS A 14 11.791 2.017 -7.746 1.00 53.43 C ATOM 194 C CYS A 14 11.840 3.214 -6.800 1.00 75.24 C ATOM 195 O CYS A 14 10.814 3.643 -6.272 1.00 34.30 O ATOM 196 CB CYS A 14 12.010 0.723 -6.961 1.00 34.13 C ATOM 197 SG CYS A 14 12.932 -0.555 -7.875 1.00 11.30 S ATOM 0 H CYS A 14 13.682 1.696 -8.591 1.00 24.23 H new ATOM 0 HA CYS A 14 10.808 1.987 -8.215 1.00 53.43 H new ATOM 0 HB2 CYS A 14 12.547 0.955 -6.041 1.00 34.13 H new ATOM 0 HB3 CYS A 14 11.040 0.318 -6.671 1.00 34.13 H new ATOM 202 N ARG A 15 13.039 3.748 -6.592 1.00 74.21 N ATOM 203 CA ARG A 15 13.222 4.894 -5.710 1.00 32.34 C ATOM 204 C ARG A 15 12.616 6.153 -6.321 1.00 51.44 C ATOM 205 O ARG A 15 12.655 7.229 -5.722 1.00 21.43 O ATOM 206 CB ARG A 15 14.709 5.115 -5.428 1.00 41.12 C ATOM 207 CG ARG A 15 14.975 6.011 -4.229 1.00 65.43 C ATOM 208 CD ARG A 15 16.091 5.457 -3.357 1.00 62.41 C ATOM 209 NE ARG A 15 17.380 6.072 -3.661 1.00 3.11 N ATOM 210 CZ ARG A 15 18.522 5.707 -3.088 1.00 50.13 C ATOM 211 NH1 ARG A 15 18.534 4.735 -2.187 1.00 64.31 N ATOM 212 NH2 ARG A 15 19.655 6.315 -3.417 1.00 54.03 N ATOM 0 H ARG A 15 13.898 3.405 -7.022 1.00 74.21 H new ATOM 0 HA ARG A 15 12.709 4.684 -4.772 1.00 32.34 H new ATOM 0 HB2 ARG A 15 15.186 4.149 -5.262 1.00 41.12 H new ATOM 0 HB3 ARG A 15 15.176 5.554 -6.310 1.00 41.12 H new ATOM 0 HG2 ARG A 15 15.242 7.010 -4.572 1.00 65.43 H new ATOM 0 HG3 ARG A 15 14.065 6.110 -3.638 1.00 65.43 H new ATOM 0 HD2 ARG A 15 15.848 5.624 -2.308 1.00 62.41 H new ATOM 0 HD3 ARG A 15 16.161 4.379 -3.500 1.00 62.41 H new ATOM 0 HE ARG A 15 17.405 6.823 -4.351 1.00 3.11 H new ATOM 0 HH11 ARG A 15 17.665 4.265 -1.932 1.00 64.31 H new ATOM 0 HH12 ARG A 15 19.412 4.457 -1.749 1.00 64.31 H new ATOM 0 HH21 ARG A 15 19.650 7.063 -4.110 1.00 54.03 H new ATOM 0 HH22 ARG A 15 20.531 6.034 -2.977 1.00 54.03 H new ATOM 226 N LEU A 16 12.057 6.013 -7.518 1.00 53.42 N ATOM 227 CA LEU A 16 11.442 7.140 -8.212 1.00 65.13 C ATOM 228 C LEU A 16 10.368 7.792 -7.348 1.00 73.41 C ATOM 229 O LEU A 16 10.205 9.012 -7.357 1.00 72.04 O ATOM 230 CB LEU A 16 10.836 6.678 -9.538 1.00 50.05 C ATOM 231 CG LEU A 16 9.330 6.411 -9.531 1.00 64.20 C ATOM 232 CD1 LEU A 16 8.795 6.331 -10.952 1.00 65.14 C ATOM 233 CD2 LEU A 16 9.020 5.131 -8.769 1.00 72.55 C ATOM 0 H LEU A 16 12.017 5.131 -8.028 1.00 53.42 H new ATOM 0 HA LEU A 16 12.218 7.879 -8.412 1.00 65.13 H new ATOM 0 HB2 LEU A 16 11.047 7.434 -10.294 1.00 50.05 H new ATOM 0 HB3 LEU A 16 11.345 5.766 -9.849 1.00 50.05 H new ATOM 0 HG LEU A 16 8.835 7.240 -9.026 1.00 64.20 H new ATOM 0 HD11 LEU A 16 7.722 6.141 -10.927 1.00 65.14 H new ATOM 0 HD12 LEU A 16 8.984 7.274 -11.466 1.00 65.14 H new ATOM 0 HD13 LEU A 16 9.295 5.521 -11.484 1.00 65.14 H new ATOM 0 HD21 LEU A 16 7.944 4.956 -8.774 1.00 72.55 H new ATOM 0 HD22 LEU A 16 9.526 4.292 -9.246 1.00 72.55 H new ATOM 0 HD23 LEU A 16 9.367 5.227 -7.740 1.00 72.55 H new ATOM 245 N TYR A 17 9.639 6.970 -6.601 1.00 14.41 N ATOM 246 CA TYR A 17 8.579 7.467 -5.731 1.00 21.44 C ATOM 247 C TYR A 17 9.153 8.331 -4.612 1.00 21.52 C ATOM 248 O TYR A 17 8.561 9.338 -4.226 1.00 22.24 O ATOM 249 CB TYR A 17 7.791 6.299 -5.135 1.00 73.02 C ATOM 250 CG TYR A 17 8.600 5.443 -4.187 1.00 73.12 C ATOM 251 CD1 TYR A 17 8.951 5.910 -2.927 1.00 24.14 C ATOM 252 CD2 TYR A 17 9.013 4.168 -4.552 1.00 63.31 C ATOM 253 CE1 TYR A 17 9.691 5.132 -2.057 1.00 61.33 C ATOM 254 CE2 TYR A 17 9.752 3.382 -3.689 1.00 31.03 C ATOM 255 CZ TYR A 17 10.089 3.868 -2.443 1.00 15.43 C ATOM 256 OH TYR A 17 10.825 3.089 -1.580 1.00 44.33 O ATOM 0 H TYR A 17 9.762 5.958 -6.580 1.00 14.41 H new ATOM 0 HA TYR A 17 7.908 8.081 -6.332 1.00 21.44 H new ATOM 0 HB2 TYR A 17 6.922 6.690 -4.606 1.00 73.02 H new ATOM 0 HB3 TYR A 17 7.416 5.674 -5.945 1.00 73.02 H new ATOM 0 HD1 TYR A 17 8.640 6.898 -2.622 1.00 24.14 H new ATOM 0 HD2 TYR A 17 8.752 3.784 -5.527 1.00 63.31 H new ATOM 0 HE1 TYR A 17 9.956 5.511 -1.081 1.00 61.33 H new ATOM 0 HE2 TYR A 17 10.064 2.392 -3.988 1.00 31.03 H new ATOM 0 HH TYR A 17 11.023 2.228 -2.004 1.00 44.33 H new ATOM 266 N GLU A 18 10.310 7.928 -4.096 1.00 65.25 N ATOM 267 CA GLU A 18 10.965 8.665 -3.022 1.00 30.32 C ATOM 268 C GLU A 18 11.266 10.098 -3.450 1.00 11.23 C ATOM 269 O GLU A 18 11.229 11.022 -2.636 1.00 20.03 O ATOM 270 CB GLU A 18 12.259 7.962 -2.607 1.00 5.44 C ATOM 271 CG GLU A 18 12.347 7.679 -1.117 1.00 21.45 C ATOM 272 CD GLU A 18 12.921 8.843 -0.334 1.00 4.34 C ATOM 273 OE1 GLU A 18 13.599 9.694 -0.946 1.00 51.45 O ATOM 274 OE2 GLU A 18 12.693 8.903 0.893 1.00 53.22 O ATOM 0 H GLU A 18 10.813 7.096 -4.404 1.00 65.25 H new ATOM 0 HA GLU A 18 10.286 8.694 -2.170 1.00 30.32 H new ATOM 0 HB2 GLU A 18 12.343 7.022 -3.152 1.00 5.44 H new ATOM 0 HB3 GLU A 18 13.108 8.578 -2.902 1.00 5.44 H new ATOM 0 HG2 GLU A 18 11.353 7.445 -0.736 1.00 21.45 H new ATOM 0 HG3 GLU A 18 12.966 6.797 -0.955 1.00 21.45 H new ATOM 360 N ASN A 25 5.914 15.540 -1.200 1.00 51.43 N ATOM 361 CA ASN A 25 4.993 14.688 -0.457 1.00 24.21 C ATOM 362 C ASN A 25 3.612 15.328 -0.366 1.00 13.40 C ATOM 363 O ASN A 25 2.591 14.647 -0.470 1.00 64.21 O ATOM 364 CB ASN A 25 5.536 14.419 0.948 1.00 64.40 C ATOM 365 CG ASN A 25 6.195 15.641 1.557 1.00 1.23 C ATOM 366 OD1 ASN A 25 5.518 16.558 2.022 1.00 52.33 O ATOM 367 ND2 ASN A 25 7.523 15.659 1.558 1.00 51.22 N ATOM 0 HA ASN A 25 4.901 13.743 -0.992 1.00 24.21 H new ATOM 0 HB2 ASN A 25 4.721 14.090 1.593 1.00 64.40 H new ATOM 0 HB3 ASN A 25 6.258 13.603 0.906 1.00 64.40 H new ATOM 0 HD21 ASN A 25 8.022 16.455 1.955 1.00 51.22 H new ATOM 0 HD22 ASN A 25 8.044 14.877 1.162 1.00 51.22 H new ATOM 374 N HIS A 26 3.587 16.643 -0.172 1.00 14.23 N ATOM 375 CA HIS A 26 2.330 17.377 -0.068 1.00 61.20 C ATOM 376 C HIS A 26 1.538 17.284 -1.369 1.00 1.33 C ATOM 377 O HIS A 26 0.309 17.343 -1.364 1.00 31.24 O ATOM 378 CB HIS A 26 2.598 18.842 0.277 1.00 53.24 C ATOM 379 CG HIS A 26 1.634 19.409 1.273 1.00 33.20 C ATOM 380 ND1 HIS A 26 1.424 20.762 1.431 1.00 14.42 N ATOM 381 CD2 HIS A 26 0.820 18.797 2.164 1.00 35.52 C ATOM 382 CE1 HIS A 26 0.523 20.958 2.378 1.00 43.31 C ATOM 383 NE2 HIS A 26 0.140 19.781 2.839 1.00 43.24 N ATOM 0 H HIS A 26 4.422 17.222 -0.084 1.00 14.23 H new ATOM 0 HA HIS A 26 1.739 16.927 0.729 1.00 61.20 H new ATOM 0 HB2 HIS A 26 3.610 18.935 0.670 1.00 53.24 H new ATOM 0 HB3 HIS A 26 2.555 19.435 -0.636 1.00 53.24 H new ATOM 0 HD2 HIS A 26 0.723 17.732 2.316 1.00 35.52 H new ATOM 0 HE1 HIS A 26 0.161 21.917 2.717 1.00 43.31 H new ATOM 0 HE2 HIS A 26 -0.548 19.628 3.576 1.00 43.24 H new ATOM 391 N ALA A 27 2.251 17.140 -2.481 1.00 50.31 N ATOM 392 CA ALA A 27 1.615 17.039 -3.788 1.00 74.54 C ATOM 393 C ALA A 27 0.624 15.880 -3.828 1.00 14.20 C ATOM 394 O ALA A 27 -0.423 15.968 -4.469 1.00 51.11 O ATOM 395 CB ALA A 27 2.666 16.873 -4.876 1.00 10.42 C ATOM 0 H ALA A 27 3.270 17.091 -2.503 1.00 50.31 H new ATOM 0 HA ALA A 27 1.064 17.962 -3.968 1.00 74.54 H new ATOM 0 HB1 ALA A 27 2.176 16.799 -5.847 1.00 10.42 H new ATOM 0 HB2 ALA A 27 3.334 17.735 -4.871 1.00 10.42 H new ATOM 0 HB3 ALA A 27 3.242 15.967 -4.690 1.00 10.42 H new ATOM 401 N ALA A 28 0.961 14.795 -3.139 1.00 41.00 N ATOM 402 CA ALA A 28 0.100 13.620 -3.095 1.00 30.23 C ATOM 403 C ALA A 28 -0.941 13.744 -1.987 1.00 71.54 C ATOM 404 O ALA A 28 -2.054 13.234 -2.109 1.00 32.33 O ATOM 405 CB ALA A 28 0.933 12.362 -2.900 1.00 24.20 C ATOM 0 H ALA A 28 1.824 14.705 -2.603 1.00 41.00 H new ATOM 0 HA ALA A 28 -0.426 13.550 -4.047 1.00 30.23 H new ATOM 0 HB1 ALA A 28 0.277 11.492 -2.869 1.00 24.20 H new ATOM 0 HB2 ALA A 28 1.634 12.258 -3.728 1.00 24.20 H new ATOM 0 HB3 ALA A 28 1.486 12.433 -1.963 1.00 24.20 H new ATOM 411 N GLY A 29 -0.571 14.424 -0.907 1.00 11.04 N ATOM 412 CA GLY A 29 -1.485 14.601 0.207 1.00 4.41 C ATOM 413 C GLY A 29 -2.684 15.453 -0.157 1.00 53.21 C ATOM 414 O GLY A 29 -3.798 15.197 0.302 1.00 41.11 O ATOM 0 H GLY A 29 0.345 14.856 -0.783 1.00 11.04 H new ATOM 0 HA2 GLY A 29 -1.828 13.625 0.551 1.00 4.41 H new ATOM 0 HA3 GLY A 29 -0.954 15.063 1.039 1.00 4.41 H new ATOM 418 N ILE A 30 -2.458 16.469 -0.983 1.00 3.55 N ATOM 419 CA ILE A 30 -3.529 17.362 -1.407 1.00 32.21 C ATOM 420 C ILE A 30 -4.207 16.844 -2.671 1.00 13.31 C ATOM 421 O ILE A 30 -5.427 16.939 -2.818 1.00 23.23 O ATOM 422 CB ILE A 30 -3.006 18.787 -1.665 1.00 42.04 C ATOM 423 CG1 ILE A 30 -2.678 19.481 -0.342 1.00 14.41 C ATOM 424 CG2 ILE A 30 -4.028 19.592 -2.453 1.00 54.04 C ATOM 425 CD1 ILE A 30 -2.125 18.546 0.710 1.00 3.33 C ATOM 0 H ILE A 30 -1.542 16.694 -1.372 1.00 3.55 H new ATOM 0 HA ILE A 30 -4.255 17.393 -0.594 1.00 32.21 H new ATOM 0 HB ILE A 30 -2.092 18.721 -2.255 1.00 42.04 H new ATOM 0 HG12 ILE A 30 -1.955 20.275 -0.527 1.00 14.41 H new ATOM 0 HG13 ILE A 30 -3.580 19.956 0.043 1.00 14.41 H new ATOM 0 HG21 ILE A 30 -3.644 20.597 -2.627 1.00 54.04 H new ATOM 0 HG22 ILE A 30 -4.216 19.104 -3.410 1.00 54.04 H new ATOM 0 HG23 ILE A 30 -4.958 19.652 -1.888 1.00 54.04 H new ATOM 0 HD11 ILE A 30 -1.915 19.107 1.621 1.00 3.33 H new ATOM 0 HD12 ILE A 30 -2.856 17.766 0.924 1.00 3.33 H new ATOM 0 HD13 ILE A 30 -1.205 18.091 0.344 1.00 3.33 H new ATOM 437 N LEU A 31 -3.410 16.296 -3.581 1.00 31.31 N ATOM 438 CA LEU A 31 -3.933 15.760 -4.833 1.00 51.32 C ATOM 439 C LEU A 31 -5.026 14.729 -4.570 1.00 51.44 C ATOM 440 O LEU A 31 -6.020 14.663 -5.295 1.00 65.52 O ATOM 441 CB LEU A 31 -2.805 15.128 -5.651 1.00 34.34 C ATOM 442 CG LEU A 31 -2.000 16.082 -6.533 1.00 63.53 C ATOM 443 CD1 LEU A 31 -0.721 15.413 -7.013 1.00 5.14 C ATOM 444 CD2 LEU A 31 -2.836 16.548 -7.716 1.00 64.23 C ATOM 0 H LEU A 31 -2.399 16.211 -3.476 1.00 31.31 H new ATOM 0 HA LEU A 31 -4.366 16.584 -5.400 1.00 51.32 H new ATOM 0 HB2 LEU A 31 -2.118 14.633 -4.964 1.00 34.34 H new ATOM 0 HB3 LEU A 31 -3.234 14.353 -6.286 1.00 34.34 H new ATOM 0 HG LEU A 31 -1.729 16.955 -5.939 1.00 63.53 H new ATOM 0 HD11 LEU A 31 -0.161 16.107 -7.640 1.00 5.14 H new ATOM 0 HD12 LEU A 31 -0.114 15.129 -6.153 1.00 5.14 H new ATOM 0 HD13 LEU A 31 -0.971 14.523 -7.591 1.00 5.14 H new ATOM 0 HD21 LEU A 31 -2.247 17.226 -8.333 1.00 64.23 H new ATOM 0 HD22 LEU A 31 -3.137 15.686 -8.311 1.00 64.23 H new ATOM 0 HD23 LEU A 31 -3.724 17.066 -7.353 1.00 64.23 H new ATOM 456 N THR A 32 -4.838 13.927 -3.527 1.00 3.51 N ATOM 457 CA THR A 32 -5.807 12.901 -3.167 1.00 74.31 C ATOM 458 C THR A 32 -6.789 13.414 -2.121 1.00 15.45 C ATOM 459 O THR A 32 -7.971 13.068 -2.140 1.00 73.30 O ATOM 460 CB THR A 32 -5.113 11.637 -2.626 1.00 62.22 C ATOM 461 OG1 THR A 32 -6.092 10.660 -2.256 1.00 31.10 O ATOM 462 CG2 THR A 32 -4.242 11.970 -1.424 1.00 52.21 C ATOM 0 H THR A 32 -4.022 13.969 -2.916 1.00 3.51 H new ATOM 0 HA THR A 32 -6.350 12.647 -4.077 1.00 74.31 H new ATOM 0 HB THR A 32 -4.478 11.233 -3.414 1.00 62.22 H new ATOM 0 HG1 THR A 32 -5.642 9.859 -1.915 1.00 31.10 H new ATOM 0 HG21 THR A 32 -3.762 11.062 -1.059 1.00 52.21 H new ATOM 0 HG22 THR A 32 -3.479 12.691 -1.716 1.00 52.21 H new ATOM 0 HG23 THR A 32 -4.860 12.396 -0.634 1.00 52.21 H new ATOM 470 N LEU A 33 -6.294 14.243 -1.208 1.00 33.12 N ATOM 471 CA LEU A 33 -7.129 14.806 -0.152 1.00 72.13 C ATOM 472 C LEU A 33 -7.405 13.771 0.934 1.00 2.31 C ATOM 473 O LEU A 33 -6.907 13.879 2.053 1.00 2.05 O ATOM 474 CB LEU A 33 -8.449 15.314 -0.735 1.00 60.02 C ATOM 475 CG LEU A 33 -8.866 16.726 -0.322 1.00 62.01 C ATOM 476 CD1 LEU A 33 -8.014 17.764 -1.035 1.00 43.24 C ATOM 477 CD2 LEU A 33 -10.342 16.953 -0.614 1.00 1.11 C ATOM 0 H LEU A 33 -5.319 14.540 -1.178 1.00 33.12 H new ATOM 0 HA LEU A 33 -6.591 15.641 0.296 1.00 72.13 H new ATOM 0 HB2 LEU A 33 -8.380 15.281 -1.822 1.00 60.02 H new ATOM 0 HB3 LEU A 33 -9.241 14.623 -0.445 1.00 60.02 H new ATOM 0 HG LEU A 33 -8.708 16.832 0.751 1.00 62.01 H new ATOM 0 HD11 LEU A 33 -8.325 18.763 -0.729 1.00 43.24 H new ATOM 0 HD12 LEU A 33 -6.966 17.615 -0.776 1.00 43.24 H new ATOM 0 HD13 LEU A 33 -8.139 17.660 -2.113 1.00 43.24 H new ATOM 0 HD21 LEU A 33 -10.621 17.963 -0.314 1.00 1.11 H new ATOM 0 HD22 LEU A 33 -10.525 16.828 -1.681 1.00 1.11 H new ATOM 0 HD23 LEU A 33 -10.938 16.231 -0.057 1.00 1.11 H new