USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 353 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0243 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= -0.437 USER MOD Single : A 15 GLN : amide:sc= -0.368 K(o=-0.37,f=-1.2) USER MOD Single : A 19 HIS : no HD1:sc= -0.491 X(o=-0.49,f=-0.57) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 GLN : amide:sc= -0.136 X(o=-0.14,f=0) USER MOD Single : A 29 GLN : amide:sc= -0.0871 K(o=-0.087,f=-1.8!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.361 -3.854 -5.184 1.00 14.21 N ATOM 2 CA GLY A 1 3.943 -4.153 -5.265 1.00 52.32 C ATOM 3 C GLY A 1 3.377 -4.643 -3.947 1.00 61.22 C ATOM 4 O GLY A 1 2.454 -4.042 -3.398 1.00 1.00 O ATOM 0 H1 GLY A 1 5.699 -3.523 -6.110 1.00 14.21 H new ATOM 0 H2 GLY A 1 5.519 -3.112 -4.472 1.00 14.21 H new ATOM 0 H3 GLY A 1 5.882 -4.712 -4.912 1.00 14.21 H new ATOM 0 HA2 GLY A 1 3.404 -3.259 -5.578 1.00 52.32 H new ATOM 0 HA3 GLY A 1 3.778 -4.910 -6.032 1.00 52.32 H new ATOM 8 N SER A 2 3.931 -5.740 -3.439 1.00 14.42 N ATOM 9 CA SER A 2 3.472 -6.314 -2.180 1.00 33.14 C ATOM 10 C SER A 2 4.397 -5.918 -1.033 1.00 14.03 C ATOM 11 O SER A 2 5.544 -5.519 -1.236 1.00 34.32 O ATOM 12 CB SER A 2 3.398 -7.838 -2.287 1.00 33.41 C ATOM 13 OG SER A 2 4.370 -8.334 -3.192 1.00 15.34 O ATOM 0 H SER A 2 4.698 -6.248 -3.880 1.00 14.42 H new ATOM 0 HA SER A 2 2.476 -5.922 -1.973 1.00 33.14 H new ATOM 0 HB2 SER A 2 3.552 -8.283 -1.304 1.00 33.41 H new ATOM 0 HB3 SER A 2 2.403 -8.134 -2.619 1.00 33.41 H new ATOM 0 HG SER A 2 4.303 -9.310 -3.241 1.00 15.34 H new ATOM 19 N PRO A 3 3.887 -6.030 0.203 1.00 50.31 N ATOM 20 CA PRO A 3 4.650 -5.689 1.408 1.00 55.14 C ATOM 21 C PRO A 3 5.779 -6.677 1.678 1.00 73.51 C ATOM 22 O PRO A 3 6.917 -6.281 1.930 1.00 54.23 O ATOM 23 CB PRO A 3 3.602 -5.756 2.521 1.00 32.25 C ATOM 24 CG PRO A 3 2.564 -6.695 2.010 1.00 43.25 C ATOM 25 CD PRO A 3 2.527 -6.498 0.519 1.00 22.02 C ATOM 0 HA PRO A 3 5.138 -4.718 1.321 1.00 55.14 H new ATOM 0 HB2 PRO A 3 4.037 -6.117 3.453 1.00 32.25 H new ATOM 0 HB3 PRO A 3 3.179 -4.772 2.726 1.00 32.25 H new ATOM 0 HG2 PRO A 3 2.812 -7.726 2.262 1.00 43.25 H new ATOM 0 HG3 PRO A 3 1.592 -6.483 2.456 1.00 43.25 H new ATOM 0 HD2 PRO A 3 2.290 -7.425 -0.003 1.00 22.02 H new ATOM 0 HD3 PRO A 3 1.773 -5.767 0.229 1.00 22.02 H new ATOM 33 N ARG A 4 5.457 -7.966 1.624 1.00 53.34 N ATOM 34 CA ARG A 4 6.444 -9.011 1.864 1.00 45.15 C ATOM 35 C ARG A 4 7.095 -8.840 3.233 1.00 30.12 C ATOM 36 O ARG A 4 8.253 -9.209 3.434 1.00 74.42 O ATOM 37 CB ARG A 4 7.516 -8.990 0.772 1.00 40.41 C ATOM 38 CG ARG A 4 8.247 -10.313 0.610 1.00 53.50 C ATOM 39 CD ARG A 4 8.793 -10.478 -0.799 1.00 63.24 C ATOM 40 NE ARG A 4 7.805 -11.057 -1.705 1.00 52.13 N ATOM 41 CZ ARG A 4 7.434 -12.332 -1.671 1.00 22.11 C ATOM 42 NH1 ARG A 4 7.967 -13.157 -0.780 1.00 50.01 N ATOM 43 NH2 ARG A 4 6.528 -12.784 -2.529 1.00 23.34 N ATOM 0 H ARG A 4 4.520 -8.311 1.416 1.00 53.34 H new ATOM 0 HA ARG A 4 5.931 -9.972 1.842 1.00 45.15 H new ATOM 0 HB2 ARG A 4 7.051 -8.723 -0.177 1.00 40.41 H new ATOM 0 HB3 ARG A 4 8.241 -8.210 1.002 1.00 40.41 H new ATOM 0 HG2 ARG A 4 9.066 -10.368 1.327 1.00 53.50 H new ATOM 0 HG3 ARG A 4 7.568 -11.135 0.837 1.00 53.50 H new ATOM 0 HD2 ARG A 4 9.110 -9.507 -1.181 1.00 63.24 H new ATOM 0 HD3 ARG A 4 9.677 -11.114 -0.773 1.00 63.24 H new ATOM 0 HE ARG A 4 7.376 -10.449 -2.402 1.00 52.13 H new ATOM 0 HH11 ARG A 4 8.663 -12.813 -0.119 1.00 50.01 H new ATOM 0 HH12 ARG A 4 7.681 -14.136 -0.756 1.00 50.01 H new ATOM 0 HH21 ARG A 4 6.116 -12.152 -3.215 1.00 23.34 H new ATOM 0 HH22 ARG A 4 6.244 -13.763 -2.502 1.00 23.34 H new ATOM 57 N THR A 5 6.343 -8.277 4.174 1.00 71.11 N ATOM 58 CA THR A 5 6.846 -8.056 5.524 1.00 51.43 C ATOM 59 C THR A 5 6.181 -8.999 6.520 1.00 42.21 C ATOM 60 O THR A 5 6.833 -9.520 7.424 1.00 61.22 O ATOM 61 CB THR A 5 6.615 -6.602 5.978 1.00 50.13 C ATOM 62 OG1 THR A 5 7.247 -5.697 5.065 1.00 24.44 O ATOM 63 CG2 THR A 5 7.161 -6.380 7.380 1.00 12.22 C ATOM 0 H THR A 5 5.383 -7.966 4.026 1.00 71.11 H new ATOM 0 HA THR A 5 7.917 -8.256 5.499 1.00 51.43 H new ATOM 0 HB THR A 5 5.541 -6.414 5.990 1.00 50.13 H new ATOM 0 HG1 THR A 5 7.094 -4.775 5.360 1.00 24.44 H new ATOM 0 HG21 THR A 5 6.986 -5.346 7.679 1.00 12.22 H new ATOM 0 HG22 THR A 5 6.657 -7.049 8.077 1.00 12.22 H new ATOM 0 HG23 THR A 5 8.232 -6.585 7.390 1.00 12.22 H new ATOM 71 N GLU A 6 4.881 -9.214 6.347 1.00 13.44 N ATOM 72 CA GLU A 6 4.129 -10.095 7.233 1.00 53.11 C ATOM 73 C GLU A 6 4.375 -11.559 6.881 1.00 71.14 C ATOM 74 O GLU A 6 4.274 -12.440 7.735 1.00 0.10 O ATOM 75 CB GLU A 6 2.633 -9.783 7.149 1.00 20.31 C ATOM 76 CG GLU A 6 2.280 -8.371 7.586 1.00 60.42 C ATOM 77 CD GLU A 6 2.262 -8.215 9.094 1.00 54.41 C ATOM 78 OE1 GLU A 6 3.124 -8.821 9.763 1.00 22.03 O ATOM 79 OE2 GLU A 6 1.385 -7.486 9.605 1.00 63.44 O ATOM 0 H GLU A 6 4.327 -8.791 5.602 1.00 13.44 H new ATOM 0 HA GLU A 6 4.472 -9.922 8.253 1.00 53.11 H new ATOM 0 HB2 GLU A 6 2.297 -9.931 6.123 1.00 20.31 H new ATOM 0 HB3 GLU A 6 2.087 -10.494 7.769 1.00 20.31 H new ATOM 0 HG2 GLU A 6 3.000 -7.672 7.161 1.00 60.42 H new ATOM 0 HG3 GLU A 6 1.302 -8.104 7.185 1.00 60.42 H new ATOM 86 N TYR A 7 4.697 -11.811 5.617 1.00 64.01 N ATOM 87 CA TYR A 7 4.955 -13.168 5.150 1.00 61.02 C ATOM 88 C TYR A 7 6.389 -13.588 5.460 1.00 14.01 C ATOM 89 O TYR A 7 6.630 -14.686 5.961 1.00 1.40 O ATOM 90 CB TYR A 7 4.696 -13.270 3.646 1.00 42.13 C ATOM 91 CG TYR A 7 4.798 -14.679 3.108 1.00 65.22 C ATOM 92 CD1 TYR A 7 3.720 -15.552 3.183 1.00 61.31 C ATOM 93 CD2 TYR A 7 5.973 -15.138 2.525 1.00 24.23 C ATOM 94 CE1 TYR A 7 3.809 -16.841 2.693 1.00 20.14 C ATOM 95 CE2 TYR A 7 6.071 -16.425 2.032 1.00 52.21 C ATOM 96 CZ TYR A 7 4.986 -17.272 2.118 1.00 22.55 C ATOM 97 OH TYR A 7 5.080 -18.555 1.629 1.00 32.34 O ATOM 0 H TYR A 7 4.786 -11.093 4.898 1.00 64.01 H new ATOM 0 HA TYR A 7 4.277 -13.841 5.675 1.00 61.02 H new ATOM 0 HB2 TYR A 7 3.702 -12.879 3.430 1.00 42.13 H new ATOM 0 HB3 TYR A 7 5.410 -12.636 3.119 1.00 42.13 H new ATOM 0 HD1 TYR A 7 2.796 -15.218 3.632 1.00 61.31 H new ATOM 0 HD2 TYR A 7 6.824 -14.477 2.456 1.00 24.23 H new ATOM 0 HE1 TYR A 7 2.962 -17.507 2.760 1.00 20.14 H new ATOM 0 HE2 TYR A 7 6.992 -16.766 1.582 1.00 52.21 H new ATOM 0 HH TYR A 7 5.975 -18.698 1.256 1.00 32.34 H new ATOM 107 N GLU A 8 7.335 -12.705 5.159 1.00 44.14 N ATOM 108 CA GLU A 8 8.745 -12.984 5.405 1.00 44.30 C ATOM 109 C GLU A 8 8.980 -13.351 6.868 1.00 50.55 C ATOM 110 O GLU A 8 9.852 -14.160 7.183 1.00 14.23 O ATOM 111 CB GLU A 8 9.601 -11.772 5.028 1.00 60.50 C ATOM 112 CG GLU A 8 9.844 -11.640 3.534 1.00 63.40 C ATOM 113 CD GLU A 8 10.823 -12.673 3.009 1.00 75.04 C ATOM 114 OE1 GLU A 8 11.856 -12.903 3.671 1.00 73.31 O ATOM 115 OE2 GLU A 8 10.554 -13.251 1.935 1.00 61.14 O ATOM 0 H GLU A 8 7.151 -11.791 4.745 1.00 44.14 H new ATOM 0 HA GLU A 8 9.035 -13.832 4.784 1.00 44.30 H new ATOM 0 HB2 GLU A 8 9.113 -10.867 5.390 1.00 60.50 H new ATOM 0 HB3 GLU A 8 10.561 -11.843 5.539 1.00 60.50 H new ATOM 0 HG2 GLU A 8 8.896 -11.741 3.005 1.00 63.40 H new ATOM 0 HG3 GLU A 8 10.224 -10.642 3.318 1.00 63.40 H new ATOM 122 N ALA A 9 8.196 -12.748 7.756 1.00 72.34 N ATOM 123 CA ALA A 9 8.316 -13.012 9.184 1.00 24.00 C ATOM 124 C ALA A 9 7.697 -14.357 9.548 1.00 15.23 C ATOM 125 O ALA A 9 8.039 -14.954 10.570 1.00 50.44 O ATOM 126 CB ALA A 9 7.664 -11.894 9.984 1.00 62.00 C ATOM 0 H ALA A 9 7.471 -12.073 7.511 1.00 72.34 H new ATOM 0 HA ALA A 9 9.376 -13.051 9.433 1.00 24.00 H new ATOM 0 HB1 ALA A 9 7.761 -12.104 11.049 1.00 62.00 H new ATOM 0 HB2 ALA A 9 8.155 -10.948 9.755 1.00 62.00 H new ATOM 0 HB3 ALA A 9 6.608 -11.827 9.722 1.00 62.00 H new ATOM 132 N CYS A 10 6.782 -14.829 8.708 1.00 41.34 N ATOM 133 CA CYS A 10 6.113 -16.103 8.941 1.00 10.31 C ATOM 134 C CYS A 10 6.972 -17.266 8.453 1.00 53.23 C ATOM 135 O CYS A 10 7.018 -18.323 9.081 1.00 31.41 O ATOM 136 CB CYS A 10 4.755 -16.126 8.237 1.00 50.03 C ATOM 137 SG CYS A 10 3.911 -17.739 8.303 1.00 52.05 S ATOM 0 H CYS A 10 6.487 -14.347 7.859 1.00 41.34 H new ATOM 0 HA CYS A 10 5.960 -16.214 10.014 1.00 10.31 H new ATOM 0 HB2 CYS A 10 4.111 -15.372 8.689 1.00 50.03 H new ATOM 0 HB3 CYS A 10 4.894 -15.843 7.194 1.00 50.03 H new ATOM 142 N ARG A 11 7.650 -17.062 7.328 1.00 2.43 N ATOM 143 CA ARG A 11 8.507 -18.093 6.755 1.00 55.22 C ATOM 144 C ARG A 11 9.773 -18.273 7.587 1.00 14.12 C ATOM 145 O ARG A 11 10.310 -19.376 7.688 1.00 45.21 O ATOM 146 CB ARG A 11 8.877 -17.735 5.314 1.00 30.13 C ATOM 147 CG ARG A 11 9.603 -16.406 5.184 1.00 15.22 C ATOM 148 CD ARG A 11 9.853 -16.048 3.728 1.00 61.24 C ATOM 149 NE ARG A 11 10.854 -16.917 3.115 1.00 24.11 N ATOM 150 CZ ARG A 11 11.162 -16.887 1.823 1.00 32.31 C ATOM 151 NH1 ARG A 11 10.549 -16.036 1.012 1.00 61.20 N ATOM 152 NH2 ARG A 11 12.084 -17.710 1.340 1.00 4.23 N ATOM 0 H ARG A 11 7.622 -16.192 6.796 1.00 2.43 H new ATOM 0 HA ARG A 11 7.955 -19.033 6.759 1.00 55.22 H new ATOM 0 HB2 ARG A 11 9.506 -18.525 4.902 1.00 30.13 H new ATOM 0 HB3 ARG A 11 7.969 -17.704 4.712 1.00 30.13 H new ATOM 0 HG2 ARG A 11 9.014 -15.620 5.657 1.00 15.22 H new ATOM 0 HG3 ARG A 11 10.553 -16.456 5.716 1.00 15.22 H new ATOM 0 HD2 ARG A 11 8.919 -16.122 3.171 1.00 61.24 H new ATOM 0 HD3 ARG A 11 10.183 -15.011 3.661 1.00 61.24 H new ATOM 0 HE ARG A 11 11.344 -17.584 3.712 1.00 24.11 H new ATOM 0 HH11 ARG A 11 9.839 -15.402 1.380 1.00 61.20 H new ATOM 0 HH12 ARG A 11 10.787 -16.015 0.020 1.00 61.20 H new ATOM 0 HH21 ARG A 11 12.557 -18.367 1.961 1.00 4.23 H new ATOM 0 HH22 ARG A 11 12.320 -17.686 0.348 1.00 4.23 H new ATOM 166 N VAL A 12 10.244 -17.182 8.182 1.00 40.51 N ATOM 167 CA VAL A 12 11.446 -17.219 9.006 1.00 43.30 C ATOM 168 C VAL A 12 11.134 -17.722 10.411 1.00 63.02 C ATOM 169 O VAL A 12 11.985 -18.321 11.070 1.00 75.04 O ATOM 170 CB VAL A 12 12.102 -15.829 9.104 1.00 3.45 C ATOM 171 CG1 VAL A 12 13.333 -15.881 9.997 1.00 50.21 C ATOM 172 CG2 VAL A 12 12.459 -15.309 7.720 1.00 63.10 C ATOM 0 H VAL A 12 9.811 -16.261 8.109 1.00 40.51 H new ATOM 0 HA VAL A 12 12.140 -17.907 8.523 1.00 43.30 H new ATOM 0 HB VAL A 12 11.386 -15.140 9.552 1.00 3.45 H new ATOM 0 HG11 VAL A 12 13.783 -14.890 10.054 1.00 50.21 H new ATOM 0 HG12 VAL A 12 13.044 -16.207 10.996 1.00 50.21 H new ATOM 0 HG13 VAL A 12 14.055 -16.584 9.581 1.00 50.21 H new ATOM 0 HG21 VAL A 12 12.921 -14.326 7.809 1.00 63.10 H new ATOM 0 HG22 VAL A 12 13.157 -15.996 7.242 1.00 63.10 H new ATOM 0 HG23 VAL A 12 11.555 -15.231 7.116 1.00 63.10 H new ATOM 182 N ARG A 13 9.909 -17.475 10.863 1.00 24.24 N ATOM 183 CA ARG A 13 9.485 -17.903 12.191 1.00 52.11 C ATOM 184 C ARG A 13 8.997 -19.348 12.166 1.00 32.52 C ATOM 185 O ARG A 13 9.366 -20.154 13.021 1.00 71.41 O ATOM 186 CB ARG A 13 8.376 -16.988 12.714 1.00 22.05 C ATOM 187 CG ARG A 13 8.885 -15.660 13.251 1.00 50.15 C ATOM 188 CD ARG A 13 9.394 -15.793 14.677 1.00 20.22 C ATOM 189 NE ARG A 13 9.707 -14.496 15.270 1.00 2.21 N ATOM 190 CZ ARG A 13 8.784 -13.616 15.642 1.00 43.42 C ATOM 191 NH1 ARG A 13 7.497 -13.892 15.483 1.00 24.40 N ATOM 192 NH2 ARG A 13 9.148 -12.456 16.174 1.00 0.11 N ATOM 0 H ARG A 13 9.193 -16.981 10.330 1.00 24.24 H new ATOM 0 HA ARG A 13 10.345 -17.839 12.858 1.00 52.11 H new ATOM 0 HB2 ARG A 13 7.665 -16.797 11.910 1.00 22.05 H new ATOM 0 HB3 ARG A 13 7.832 -17.505 13.504 1.00 22.05 H new ATOM 0 HG2 ARG A 13 9.686 -15.291 12.611 1.00 50.15 H new ATOM 0 HG3 ARG A 13 8.084 -14.922 13.217 1.00 50.15 H new ATOM 0 HD2 ARG A 13 8.643 -16.297 15.284 1.00 20.22 H new ATOM 0 HD3 ARG A 13 10.285 -16.420 14.687 1.00 20.22 H new ATOM 0 HE ARG A 13 10.688 -14.252 15.406 1.00 2.21 H new ATOM 0 HH11 ARG A 13 7.213 -14.782 15.074 1.00 24.40 H new ATOM 0 HH12 ARG A 13 6.791 -13.214 15.770 1.00 24.40 H new ATOM 0 HH21 ARG A 13 10.137 -12.240 16.298 1.00 0.11 H new ATOM 0 HH22 ARG A 13 8.439 -11.781 16.459 1.00 0.11 H new ATOM 206 N CYS A 14 8.164 -19.670 11.181 1.00 5.34 N ATOM 207 CA CYS A 14 7.624 -21.017 11.045 1.00 44.12 C ATOM 208 C CYS A 14 8.742 -22.031 10.817 1.00 42.51 C ATOM 209 O CYS A 14 8.777 -23.084 11.453 1.00 53.35 O ATOM 210 CB CYS A 14 6.626 -21.074 9.887 1.00 13.31 C ATOM 211 SG CYS A 14 5.556 -22.548 9.899 1.00 22.34 S ATOM 0 H CYS A 14 7.849 -19.015 10.465 1.00 5.34 H new ATOM 0 HA CYS A 14 7.110 -21.271 11.972 1.00 44.12 H new ATOM 0 HB2 CYS A 14 5.999 -20.183 9.918 1.00 13.31 H new ATOM 0 HB3 CYS A 14 7.176 -21.045 8.946 1.00 13.31 H new ATOM 216 N GLN A 15 9.653 -21.704 9.906 1.00 3.52 N ATOM 217 CA GLN A 15 10.772 -22.586 9.594 1.00 12.54 C ATOM 218 C GLN A 15 11.568 -22.920 10.851 1.00 1.13 C ATOM 219 O GLN A 15 12.147 -24.001 10.963 1.00 14.10 O ATOM 220 CB GLN A 15 11.686 -21.936 8.555 1.00 45.14 C ATOM 221 CG GLN A 15 12.532 -20.802 9.112 1.00 52.13 C ATOM 222 CD GLN A 15 13.458 -20.199 8.073 1.00 35.53 C ATOM 223 OE1 GLN A 15 13.337 -20.480 6.880 1.00 24.03 O ATOM 224 NE2 GLN A 15 14.388 -19.366 8.522 1.00 5.32 N ATOM 0 H GLN A 15 9.638 -20.835 9.371 1.00 3.52 H new ATOM 0 HA GLN A 15 10.369 -23.512 9.184 1.00 12.54 H new ATOM 0 HB2 GLN A 15 12.344 -22.697 8.136 1.00 45.14 H new ATOM 0 HB3 GLN A 15 11.077 -21.555 7.735 1.00 45.14 H new ATOM 0 HG2 GLN A 15 11.877 -20.024 9.504 1.00 52.13 H new ATOM 0 HG3 GLN A 15 13.124 -21.173 9.949 1.00 52.13 H new ATOM 0 HE21 GLN A 15 14.451 -19.162 9.519 1.00 5.32 H new ATOM 0 HE22 GLN A 15 15.040 -18.930 7.870 1.00 5.32 H new ATOM 233 N VAL A 16 11.594 -21.985 11.796 1.00 41.12 N ATOM 234 CA VAL A 16 12.319 -22.181 13.046 1.00 50.44 C ATOM 235 C VAL A 16 11.465 -22.925 14.066 1.00 72.14 C ATOM 236 O VAL A 16 11.983 -23.659 14.906 1.00 32.43 O ATOM 237 CB VAL A 16 12.767 -20.837 13.651 1.00 63.02 C ATOM 238 CG1 VAL A 16 13.494 -21.061 14.968 1.00 2.51 C ATOM 239 CG2 VAL A 16 13.647 -20.078 12.669 1.00 61.11 C ATOM 0 H VAL A 16 11.121 -21.084 11.720 1.00 41.12 H new ATOM 0 HA VAL A 16 13.200 -22.777 12.811 1.00 50.44 H new ATOM 0 HB VAL A 16 11.881 -20.234 13.850 1.00 63.02 H new ATOM 0 HG11 VAL A 16 13.803 -20.101 15.381 1.00 2.51 H new ATOM 0 HG12 VAL A 16 12.828 -21.561 15.671 1.00 2.51 H new ATOM 0 HG13 VAL A 16 14.373 -21.682 14.797 1.00 2.51 H new ATOM 0 HG21 VAL A 16 13.954 -19.131 13.113 1.00 61.11 H new ATOM 0 HG22 VAL A 16 14.530 -20.673 12.436 1.00 61.11 H new ATOM 0 HG23 VAL A 16 13.088 -19.885 11.753 1.00 61.11 H new ATOM 249 N ALA A 17 10.153 -22.730 13.985 1.00 74.40 N ATOM 250 CA ALA A 17 9.226 -23.385 14.899 1.00 35.44 C ATOM 251 C ALA A 17 9.034 -24.852 14.529 1.00 31.35 C ATOM 252 O ALA A 17 8.692 -25.676 15.378 1.00 51.44 O ATOM 253 CB ALA A 17 7.888 -22.661 14.903 1.00 14.13 C ATOM 0 H ALA A 17 9.708 -22.124 13.296 1.00 74.40 H new ATOM 0 HA ALA A 17 9.653 -23.343 15.901 1.00 35.44 H new ATOM 0 HB1 ALA A 17 7.206 -23.161 15.590 1.00 14.13 H new ATOM 0 HB2 ALA A 17 8.034 -21.629 15.223 1.00 14.13 H new ATOM 0 HB3 ALA A 17 7.465 -22.673 13.899 1.00 14.13 H new ATOM 259 N GLU A 18 9.256 -25.171 13.258 1.00 31.21 N ATOM 260 CA GLU A 18 9.106 -26.540 12.777 1.00 15.51 C ATOM 261 C GLU A 18 10.173 -26.871 11.738 1.00 74.22 C ATOM 262 O GLU A 18 10.212 -26.277 10.660 1.00 15.20 O ATOM 263 CB GLU A 18 7.713 -26.742 12.177 1.00 72.53 C ATOM 264 CG GLU A 18 7.331 -28.203 12.005 1.00 32.15 C ATOM 265 CD GLU A 18 7.356 -28.970 13.313 1.00 1.14 C ATOM 266 OE1 GLU A 18 6.885 -28.423 14.332 1.00 54.21 O ATOM 267 OE2 GLU A 18 7.848 -30.118 13.318 1.00 73.12 O ATOM 0 H GLU A 18 9.540 -24.501 12.543 1.00 31.21 H new ATOM 0 HA GLU A 18 9.229 -27.213 13.626 1.00 15.51 H new ATOM 0 HB2 GLU A 18 6.977 -26.255 12.817 1.00 72.53 H new ATOM 0 HB3 GLU A 18 7.669 -26.247 11.207 1.00 72.53 H new ATOM 0 HG2 GLU A 18 6.333 -28.265 11.571 1.00 32.15 H new ATOM 0 HG3 GLU A 18 8.016 -28.673 11.299 1.00 32.15 H new ATOM 274 N HIS A 19 11.038 -27.824 12.070 1.00 73.31 N ATOM 275 CA HIS A 19 12.106 -28.236 11.166 1.00 10.21 C ATOM 276 C HIS A 19 11.668 -29.422 10.313 1.00 65.44 C ATOM 277 O HIS A 19 12.419 -30.381 10.133 1.00 51.43 O ATOM 278 CB HIS A 19 13.362 -28.598 11.959 1.00 61.42 C ATOM 279 CG HIS A 19 13.147 -29.700 12.950 1.00 23.24 C ATOM 280 ND1 HIS A 19 12.752 -29.475 14.252 1.00 3.31 N ATOM 281 CD2 HIS A 19 13.273 -31.042 12.824 1.00 41.00 C ATOM 282 CE1 HIS A 19 12.646 -30.630 14.884 1.00 1.10 C ATOM 283 NE2 HIS A 19 12.956 -31.597 14.039 1.00 3.15 N ATOM 0 H HIS A 19 11.020 -28.325 12.958 1.00 73.31 H new ATOM 0 HA HIS A 19 12.332 -27.400 10.504 1.00 10.21 H new ATOM 0 HB2 HIS A 19 14.148 -28.894 11.264 1.00 61.42 H new ATOM 0 HB3 HIS A 19 13.718 -27.712 12.485 1.00 61.42 H new ATOM 0 HD2 HIS A 19 13.568 -31.577 11.933 1.00 41.00 H new ATOM 0 HE1 HIS A 19 12.355 -30.761 15.916 1.00 1.10 H new ATOM 0 HE2 HIS A 19 12.959 -32.594 14.254 1.00 3.15 H new ATOM 291 N GLY A 20 10.448 -29.351 9.790 1.00 60.34 N ATOM 292 CA GLY A 20 9.932 -30.426 8.962 1.00 33.24 C ATOM 293 C GLY A 20 9.845 -30.041 7.499 1.00 53.01 C ATOM 294 O GLY A 20 10.392 -29.019 7.085 1.00 53.31 O ATOM 0 H GLY A 20 9.808 -28.569 9.925 1.00 60.34 H new ATOM 0 HA2 GLY A 20 10.574 -31.301 9.067 1.00 33.24 H new ATOM 0 HA3 GLY A 20 8.942 -30.712 9.319 1.00 33.24 H new ATOM 298 N VAL A 21 9.156 -30.862 6.712 1.00 25.23 N ATOM 299 CA VAL A 21 9.000 -30.603 5.286 1.00 2.41 C ATOM 300 C VAL A 21 7.530 -30.456 4.912 1.00 14.41 C ATOM 301 O VAL A 21 7.145 -29.505 4.232 1.00 75.53 O ATOM 302 CB VAL A 21 9.624 -31.728 4.439 1.00 10.31 C ATOM 303 CG1 VAL A 21 9.445 -31.442 2.956 1.00 50.30 C ATOM 304 CG2 VAL A 21 11.096 -31.900 4.784 1.00 53.25 C ATOM 0 H VAL A 21 8.697 -31.712 7.039 1.00 25.23 H new ATOM 0 HA VAL A 21 9.521 -29.669 5.075 1.00 2.41 H new ATOM 0 HB VAL A 21 9.109 -32.661 4.669 1.00 10.31 H new ATOM 0 HG11 VAL A 21 9.892 -32.248 2.374 1.00 50.30 H new ATOM 0 HG12 VAL A 21 8.382 -31.373 2.724 1.00 50.30 H new ATOM 0 HG13 VAL A 21 9.932 -30.500 2.706 1.00 50.30 H new ATOM 0 HG21 VAL A 21 11.521 -32.699 4.176 1.00 53.25 H new ATOM 0 HG22 VAL A 21 11.628 -30.970 4.584 1.00 53.25 H new ATOM 0 HG23 VAL A 21 11.195 -32.155 5.839 1.00 53.25 H new ATOM 314 N GLU A 22 6.713 -31.403 5.362 1.00 14.33 N ATOM 315 CA GLU A 22 5.283 -31.378 5.074 1.00 24.11 C ATOM 316 C GLU A 22 4.607 -30.205 5.777 1.00 12.30 C ATOM 317 O GLU A 22 3.781 -29.507 5.188 1.00 45.33 O ATOM 318 CB GLU A 22 4.630 -32.692 5.508 1.00 63.01 C ATOM 319 CG GLU A 22 5.278 -33.924 4.898 1.00 13.00 C ATOM 320 CD GLU A 22 4.536 -35.202 5.238 1.00 14.11 C ATOM 321 OE1 GLU A 22 4.605 -35.636 6.407 1.00 64.12 O ATOM 322 OE2 GLU A 22 3.885 -35.767 4.335 1.00 74.43 O ATOM 0 H GLU A 22 7.016 -32.196 5.927 1.00 14.33 H new ATOM 0 HA GLU A 22 5.157 -31.256 3.998 1.00 24.11 H new ATOM 0 HB2 GLU A 22 4.674 -32.769 6.594 1.00 63.01 H new ATOM 0 HB3 GLU A 22 3.576 -32.672 5.233 1.00 63.01 H new ATOM 0 HG2 GLU A 22 5.319 -33.810 3.815 1.00 13.00 H new ATOM 0 HG3 GLU A 22 6.307 -34.001 5.250 1.00 13.00 H new ATOM 329 N ARG A 23 4.962 -29.995 7.040 1.00 1.33 N ATOM 330 CA ARG A 23 4.389 -28.908 7.825 1.00 53.23 C ATOM 331 C ARG A 23 5.007 -27.569 7.433 1.00 63.25 C ATOM 332 O ARG A 23 4.378 -26.521 7.569 1.00 55.35 O ATOM 333 CB ARG A 23 4.600 -29.162 9.318 1.00 3.53 C ATOM 334 CG ARG A 23 3.664 -30.210 9.897 1.00 51.23 C ATOM 335 CD ARG A 23 2.321 -29.607 10.279 1.00 60.23 C ATOM 336 NE ARG A 23 2.362 -28.965 11.590 1.00 62.40 N ATOM 337 CZ ARG A 23 2.275 -29.630 12.737 1.00 63.33 C ATOM 338 NH1 ARG A 23 2.143 -30.950 12.734 1.00 44.45 N ATOM 339 NH2 ARG A 23 2.321 -28.975 13.890 1.00 73.42 N ATOM 0 H ARG A 23 5.644 -30.563 7.542 1.00 1.33 H new ATOM 0 HA ARG A 23 3.320 -28.869 7.618 1.00 53.23 H new ATOM 0 HB2 ARG A 23 5.630 -29.477 9.482 1.00 3.53 H new ATOM 0 HB3 ARG A 23 4.463 -28.226 9.860 1.00 3.53 H new ATOM 0 HG2 ARG A 23 3.512 -31.006 9.168 1.00 51.23 H new ATOM 0 HG3 ARG A 23 4.123 -30.664 10.775 1.00 51.23 H new ATOM 0 HD2 ARG A 23 2.025 -28.876 9.527 1.00 60.23 H new ATOM 0 HD3 ARG A 23 1.561 -30.388 10.281 1.00 60.23 H new ATOM 0 HE ARG A 23 2.463 -27.951 11.627 1.00 62.40 H new ATOM 0 HH11 ARG A 23 2.108 -31.457 11.850 1.00 44.45 H new ATOM 0 HH12 ARG A 23 2.076 -31.458 13.616 1.00 44.45 H new ATOM 0 HH21 ARG A 23 2.423 -27.960 13.896 1.00 73.42 H new ATOM 0 HH22 ARG A 23 2.254 -29.486 14.770 1.00 73.42 H new ATOM 353 N GLN A 24 6.244 -27.614 6.947 1.00 75.25 N ATOM 354 CA GLN A 24 6.947 -26.405 6.536 1.00 10.32 C ATOM 355 C GLN A 24 6.292 -25.784 5.307 1.00 72.44 C ATOM 356 O GLN A 24 5.966 -24.597 5.297 1.00 33.32 O ATOM 357 CB GLN A 24 8.415 -26.718 6.243 1.00 3.11 C ATOM 358 CG GLN A 24 9.292 -25.481 6.140 1.00 5.40 C ATOM 359 CD GLN A 24 10.768 -25.797 6.289 1.00 74.02 C ATOM 360 OE1 GLN A 24 11.526 -25.744 5.321 1.00 64.05 O ATOM 361 NE2 GLN A 24 11.182 -26.129 7.506 1.00 44.51 N ATOM 0 H GLN A 24 6.779 -28.474 6.829 1.00 75.25 H new ATOM 0 HA GLN A 24 6.892 -25.688 7.355 1.00 10.32 H new ATOM 0 HB2 GLN A 24 8.804 -27.364 7.030 1.00 3.11 H new ATOM 0 HB3 GLN A 24 8.479 -27.277 5.310 1.00 3.11 H new ATOM 0 HG2 GLN A 24 9.123 -25.000 5.177 1.00 5.40 H new ATOM 0 HG3 GLN A 24 8.998 -24.767 6.909 1.00 5.40 H new ATOM 0 HE21 GLN A 24 10.518 -26.160 8.280 1.00 44.51 H new ATOM 0 HE22 GLN A 24 12.164 -26.353 7.667 1.00 44.51 H new ATOM 370 N ARG A 25 6.102 -26.595 4.271 1.00 64.33 N ATOM 371 CA ARG A 25 5.488 -26.125 3.035 1.00 34.41 C ATOM 372 C ARG A 25 4.043 -25.697 3.275 1.00 32.43 C ATOM 373 O ARG A 25 3.647 -24.586 2.922 1.00 61.41 O ATOM 374 CB ARG A 25 5.536 -27.220 1.968 1.00 34.40 C ATOM 375 CG ARG A 25 6.791 -27.183 1.113 1.00 44.54 C ATOM 376 CD ARG A 25 6.582 -27.893 -0.216 1.00 3.33 C ATOM 377 NE ARG A 25 7.437 -27.349 -1.268 1.00 13.42 N ATOM 378 CZ ARG A 25 7.177 -26.217 -1.913 1.00 63.14 C ATOM 379 NH1 ARG A 25 6.094 -25.513 -1.616 1.00 33.53 N ATOM 380 NH2 ARG A 25 8.003 -25.787 -2.859 1.00 1.01 N ATOM 0 H ARG A 25 6.365 -27.581 4.263 1.00 64.33 H new ATOM 0 HA ARG A 25 6.052 -25.261 2.684 1.00 34.41 H new ATOM 0 HB2 ARG A 25 5.467 -28.193 2.455 1.00 34.40 H new ATOM 0 HB3 ARG A 25 4.663 -27.124 1.322 1.00 34.40 H new ATOM 0 HG2 ARG A 25 7.079 -26.147 0.932 1.00 44.54 H new ATOM 0 HG3 ARG A 25 7.614 -27.653 1.652 1.00 44.54 H new ATOM 0 HD2 ARG A 25 6.788 -28.956 -0.095 1.00 3.33 H new ATOM 0 HD3 ARG A 25 5.538 -27.803 -0.515 1.00 3.33 H new ATOM 0 HE ARG A 25 8.279 -27.866 -1.521 1.00 13.42 H new ATOM 0 HH11 ARG A 25 5.457 -25.840 -0.890 1.00 33.53 H new ATOM 0 HH12 ARG A 25 5.898 -24.644 -2.114 1.00 33.53 H new ATOM 0 HH21 ARG A 25 8.838 -26.326 -3.091 1.00 1.01 H new ATOM 0 HH22 ARG A 25 7.803 -24.918 -3.354 1.00 1.01 H new ATOM 394 N ARG A 26 3.260 -26.587 3.878 1.00 40.43 N ATOM 395 CA ARG A 26 1.859 -26.302 4.163 1.00 0.34 C ATOM 396 C ARG A 26 1.719 -25.009 4.962 1.00 20.34 C ATOM 397 O ARG A 26 0.747 -24.270 4.803 1.00 63.05 O ATOM 398 CB ARG A 26 1.228 -27.462 4.935 1.00 13.12 C ATOM 399 CG ARG A 26 0.920 -28.673 4.070 1.00 24.21 C ATOM 400 CD ARG A 26 -0.385 -28.498 3.310 1.00 31.42 C ATOM 401 NE ARG A 26 -0.189 -27.814 2.035 1.00 63.31 N ATOM 402 CZ ARG A 26 -1.149 -27.654 1.131 1.00 30.42 C ATOM 403 NH1 ARG A 26 -2.366 -28.127 1.362 1.00 52.32 N ATOM 404 NH2 ARG A 26 -0.893 -27.020 -0.006 1.00 22.31 N ATOM 0 H ARG A 26 3.572 -27.510 4.178 1.00 40.43 H new ATOM 0 HA ARG A 26 1.338 -26.180 3.213 1.00 0.34 H new ATOM 0 HB2 ARG A 26 1.901 -27.762 5.738 1.00 13.12 H new ATOM 0 HB3 ARG A 26 0.306 -27.117 5.404 1.00 13.12 H new ATOM 0 HG2 ARG A 26 1.735 -28.834 3.364 1.00 24.21 H new ATOM 0 HG3 ARG A 26 0.861 -29.563 4.696 1.00 24.21 H new ATOM 0 HD2 ARG A 26 -0.834 -29.475 3.132 1.00 31.42 H new ATOM 0 HD3 ARG A 26 -1.087 -27.931 3.921 1.00 31.42 H new ATOM 0 HE ARG A 26 0.736 -27.438 1.827 1.00 63.31 H new ATOM 0 HH11 ARG A 26 -2.566 -28.615 2.235 1.00 52.32 H new ATOM 0 HH12 ARG A 26 -3.102 -28.003 0.667 1.00 52.32 H new ATOM 0 HH21 ARG A 26 0.042 -26.655 -0.187 1.00 22.31 H new ATOM 0 HH22 ARG A 26 -1.631 -26.898 -0.699 1.00 22.31 H new ATOM 418 N CYS A 27 2.696 -24.743 5.823 1.00 33.22 N ATOM 419 CA CYS A 27 2.682 -23.541 6.648 1.00 21.43 C ATOM 420 C CYS A 27 2.742 -22.286 5.782 1.00 32.34 C ATOM 421 O CYS A 27 1.941 -21.367 5.950 1.00 5.41 O ATOM 422 CB CYS A 27 3.858 -23.556 7.627 1.00 44.25 C ATOM 423 SG CYS A 27 3.974 -22.069 8.672 1.00 1.42 S ATOM 0 H CYS A 27 3.507 -25.344 5.967 1.00 33.22 H new ATOM 0 HA CYS A 27 1.749 -23.528 7.211 1.00 21.43 H new ATOM 0 HB2 CYS A 27 3.771 -24.432 8.269 1.00 44.25 H new ATOM 0 HB3 CYS A 27 4.785 -23.664 7.063 1.00 44.25 H new ATOM 428 N GLN A 28 3.695 -22.257 4.857 1.00 64.40 N ATOM 429 CA GLN A 28 3.860 -21.115 3.965 1.00 35.53 C ATOM 430 C GLN A 28 2.561 -20.812 3.225 1.00 41.10 C ATOM 431 O GLN A 28 2.182 -19.651 3.069 1.00 64.54 O ATOM 432 CB GLN A 28 4.982 -21.383 2.961 1.00 4.34 C ATOM 433 CG GLN A 28 6.358 -20.975 3.464 1.00 32.14 C ATOM 434 CD GLN A 28 7.479 -21.509 2.595 1.00 50.12 C ATOM 435 OE1 GLN A 28 8.241 -20.743 2.005 1.00 42.42 O ATOM 436 NE2 GLN A 28 7.586 -22.830 2.511 1.00 52.11 N ATOM 0 H GLN A 28 4.365 -23.011 4.705 1.00 64.40 H new ATOM 0 HA GLN A 28 4.124 -20.248 4.570 1.00 35.53 H new ATOM 0 HB2 GLN A 28 4.994 -22.445 2.717 1.00 4.34 H new ATOM 0 HB3 GLN A 28 4.768 -20.846 2.037 1.00 4.34 H new ATOM 0 HG2 GLN A 28 6.419 -19.887 3.501 1.00 32.14 H new ATOM 0 HG3 GLN A 28 6.490 -21.337 4.484 1.00 32.14 H new ATOM 0 HE21 GLN A 28 6.933 -23.428 3.017 1.00 52.11 H new ATOM 0 HE22 GLN A 28 8.322 -23.247 1.940 1.00 52.11 H new ATOM 445 N GLN A 29 1.885 -21.862 2.772 1.00 73.34 N ATOM 446 CA GLN A 29 0.629 -21.707 2.047 1.00 42.23 C ATOM 447 C GLN A 29 -0.385 -20.924 2.875 1.00 25.52 C ATOM 448 O GLN A 29 -0.979 -19.958 2.397 1.00 21.13 O ATOM 449 CB GLN A 29 0.056 -23.076 1.678 1.00 71.13 C ATOM 450 CG GLN A 29 0.606 -23.635 0.375 1.00 31.14 C ATOM 451 CD GLN A 29 -0.201 -23.202 -0.833 1.00 0.24 C ATOM 452 OE1 GLN A 29 -1.207 -22.504 -0.704 1.00 34.14 O ATOM 453 NE2 GLN A 29 0.237 -23.614 -2.016 1.00 43.14 N ATOM 0 H GLN A 29 2.185 -22.829 2.894 1.00 73.34 H new ATOM 0 HA GLN A 29 0.833 -21.149 1.133 1.00 42.23 H new ATOM 0 HB2 GLN A 29 0.269 -23.779 2.484 1.00 71.13 H new ATOM 0 HB3 GLN A 29 -1.028 -22.998 1.601 1.00 71.13 H new ATOM 0 HG2 GLN A 29 1.639 -23.310 0.252 1.00 31.14 H new ATOM 0 HG3 GLN A 29 0.618 -24.724 0.428 1.00 31.14 H new ATOM 0 HE21 GLN A 29 1.076 -24.191 -2.076 1.00 43.14 H new ATOM 0 HE22 GLN A 29 -0.265 -23.353 -2.865 1.00 43.14 H new ATOM 462 N VAL A 30 -0.578 -21.349 4.120 1.00 4.10 N ATOM 463 CA VAL A 30 -1.519 -20.688 5.016 1.00 51.32 C ATOM 464 C VAL A 30 -1.238 -19.192 5.101 1.00 14.30 C ATOM 465 O VAL A 30 -2.130 -18.369 4.891 1.00 1.53 O ATOM 466 CB VAL A 30 -1.464 -21.291 6.432 1.00 53.20 C ATOM 467 CG1 VAL A 30 -2.484 -20.618 7.339 1.00 63.13 C ATOM 468 CG2 VAL A 30 -1.694 -22.794 6.380 1.00 55.40 C ATOM 0 H VAL A 30 -0.095 -22.148 4.531 1.00 4.10 H new ATOM 0 HA VAL A 30 -2.515 -20.845 4.601 1.00 51.32 H new ATOM 0 HB VAL A 30 -0.472 -21.113 6.846 1.00 53.20 H new ATOM 0 HG11 VAL A 30 -2.431 -21.057 8.335 1.00 63.13 H new ATOM 0 HG12 VAL A 30 -2.268 -19.551 7.400 1.00 63.13 H new ATOM 0 HG13 VAL A 30 -3.485 -20.763 6.932 1.00 63.13 H new ATOM 0 HG21 VAL A 30 -1.652 -23.204 7.389 1.00 55.40 H new ATOM 0 HG22 VAL A 30 -2.673 -22.997 5.946 1.00 55.40 H new ATOM 0 HG23 VAL A 30 -0.922 -23.259 5.767 1.00 55.40 H new ATOM 478 N CYS A 31 0.007 -18.846 5.410 1.00 52.41 N ATOM 479 CA CYS A 31 0.407 -17.448 5.523 1.00 30.43 C ATOM 480 C CYS A 31 0.268 -16.732 4.183 1.00 61.31 C ATOM 481 O CYS A 31 0.015 -15.529 4.135 1.00 71.14 O ATOM 482 CB CYS A 31 1.850 -17.348 6.020 1.00 25.23 C ATOM 483 SG CYS A 31 2.011 -17.309 7.834 1.00 1.45 S ATOM 0 H CYS A 31 0.757 -19.515 5.587 1.00 52.41 H new ATOM 0 HA CYS A 31 -0.253 -16.964 6.243 1.00 30.43 H new ATOM 0 HB2 CYS A 31 2.415 -18.196 5.634 1.00 25.23 H new ATOM 0 HB3 CYS A 31 2.304 -16.447 5.606 1.00 25.23 H new ATOM 488 N GLU A 32 0.436 -17.482 3.098 1.00 55.33 N ATOM 489 CA GLU A 32 0.329 -16.918 1.757 1.00 23.01 C ATOM 490 C GLU A 32 -1.090 -16.430 1.483 1.00 12.21 C ATOM 491 O GLU A 32 -1.294 -15.317 0.996 1.00 64.51 O ATOM 492 CB GLU A 32 0.734 -17.957 0.709 1.00 22.13 C ATOM 493 CG GLU A 32 0.962 -17.370 -0.674 1.00 31.24 C ATOM 494 CD GLU A 32 0.904 -18.418 -1.769 1.00 3.54 C ATOM 495 OE1 GLU A 32 0.046 -19.321 -1.680 1.00 43.21 O ATOM 496 OE2 GLU A 32 1.717 -18.334 -2.713 1.00 74.52 O ATOM 0 H GLU A 32 0.646 -18.480 3.121 1.00 55.33 H new ATOM 0 HA GLU A 32 1.006 -16.066 1.694 1.00 23.01 H new ATOM 0 HB2 GLU A 32 1.646 -18.456 1.038 1.00 22.13 H new ATOM 0 HB3 GLU A 32 -0.042 -18.720 0.647 1.00 22.13 H new ATOM 0 HG2 GLU A 32 0.210 -16.605 -0.868 1.00 31.24 H new ATOM 0 HG3 GLU A 32 1.934 -16.876 -0.700 1.00 31.24 H new ATOM 503 N LYS A 33 -2.070 -17.270 1.799 1.00 2.02 N ATOM 504 CA LYS A 33 -3.471 -16.926 1.589 1.00 71.13 C ATOM 505 C LYS A 33 -3.848 -15.673 2.373 1.00 65.12 C ATOM 506 O LYS A 33 -4.539 -14.793 1.860 1.00 32.11 O ATOM 507 CB LYS A 33 -4.372 -18.091 2.006 1.00 64.24 C ATOM 508 CG LYS A 33 -4.054 -19.392 1.289 1.00 53.05 C ATOM 509 CD LYS A 33 -4.931 -19.581 0.062 1.00 11.10 C ATOM 510 CE LYS A 33 -6.310 -20.100 0.438 1.00 74.43 C ATOM 511 NZ LYS A 33 -6.322 -21.582 0.591 1.00 13.43 N ATOM 0 H LYS A 33 -1.919 -18.195 2.202 1.00 2.02 H new ATOM 0 HA LYS A 33 -3.614 -16.726 0.527 1.00 71.13 H new ATOM 0 HB2 LYS A 33 -4.278 -18.246 3.081 1.00 64.24 H new ATOM 0 HB3 LYS A 33 -5.411 -17.824 1.812 1.00 64.24 H new ATOM 0 HG2 LYS A 33 -3.005 -19.398 0.992 1.00 53.05 H new ATOM 0 HG3 LYS A 33 -4.197 -20.229 1.972 1.00 53.05 H new ATOM 0 HD2 LYS A 33 -5.029 -18.632 -0.466 1.00 11.10 H new ATOM 0 HD3 LYS A 33 -4.453 -20.280 -0.624 1.00 11.10 H new ATOM 0 HE2 LYS A 33 -6.631 -19.636 1.371 1.00 74.43 H new ATOM 0 HE3 LYS A 33 -7.029 -19.808 -0.327 1.00 74.43 H new ATOM 0 HZ1 LYS A 33 -7.279 -21.897 0.847 1.00 13.43 H new ATOM 0 HZ2 LYS A 33 -6.040 -22.026 -0.306 1.00 13.43 H new ATOM 0 HZ3 LYS A 33 -5.655 -21.859 1.339 1.00 13.43 H new ATOM 525 N ARG A 34 -3.387 -15.599 3.617 1.00 2.52 N ATOM 526 CA ARG A 34 -3.675 -14.453 4.471 1.00 14.33 C ATOM 527 C ARG A 34 -2.953 -13.206 3.970 1.00 1.43 C ATOM 528 O ARG A 34 -3.372 -12.080 4.245 1.00 63.15 O ATOM 529 CB ARG A 34 -3.263 -14.749 5.914 1.00 12.24 C ATOM 530 CG ARG A 34 -4.202 -15.704 6.632 1.00 33.33 C ATOM 531 CD ARG A 34 -3.915 -15.752 8.125 1.00 50.52 C ATOM 532 NE ARG A 34 -3.968 -14.426 8.735 1.00 53.43 N ATOM 533 CZ ARG A 34 -3.639 -14.184 9.999 1.00 73.32 C ATOM 534 NH1 ARG A 34 -3.235 -15.174 10.783 1.00 71.34 N ATOM 535 NH2 ARG A 34 -3.714 -12.950 10.481 1.00 22.42 N ATOM 0 H ARG A 34 -2.813 -16.319 4.056 1.00 2.52 H new ATOM 0 HA ARG A 34 -4.749 -14.268 4.438 1.00 14.33 H new ATOM 0 HB2 ARG A 34 -2.258 -15.171 5.917 1.00 12.24 H new ATOM 0 HB3 ARG A 34 -3.217 -13.812 6.469 1.00 12.24 H new ATOM 0 HG2 ARG A 34 -5.234 -15.393 6.469 1.00 33.33 H new ATOM 0 HG3 ARG A 34 -4.100 -16.703 6.209 1.00 33.33 H new ATOM 0 HD2 ARG A 34 -4.639 -16.405 8.613 1.00 50.52 H new ATOM 0 HD3 ARG A 34 -2.930 -16.188 8.291 1.00 50.52 H new ATOM 0 HE ARG A 34 -4.275 -13.642 8.158 1.00 53.43 H new ATOM 0 HH11 ARG A 34 -3.176 -16.124 10.416 1.00 71.34 H new ATOM 0 HH12 ARG A 34 -2.983 -14.986 11.753 1.00 71.34 H new ATOM 0 HH21 ARG A 34 -4.025 -12.186 9.881 1.00 22.42 H new ATOM 0 HH22 ARG A 34 -3.461 -12.765 11.452 1.00 22.42 H new ATOM 549 N LEU A 35 -1.866 -13.413 3.235 1.00 21.15 N ATOM 550 CA LEU A 35 -1.084 -12.306 2.696 1.00 11.21 C ATOM 551 C LEU A 35 -1.713 -11.769 1.415 1.00 51.45 C ATOM 552 O LEU A 35 -1.904 -10.562 1.264 1.00 41.24 O ATOM 553 CB LEU A 35 0.352 -12.755 2.423 1.00 24.23 C ATOM 554 CG LEU A 35 1.230 -11.768 1.653 1.00 11.43 C ATOM 555 CD1 LEU A 35 1.582 -10.573 2.526 1.00 32.24 C ATOM 556 CD2 LEU A 35 2.492 -12.454 1.152 1.00 71.23 C ATOM 0 H LEU A 35 -1.506 -14.338 2.999 1.00 21.15 H new ATOM 0 HA LEU A 35 -1.073 -11.507 3.437 1.00 11.21 H new ATOM 0 HB2 LEU A 35 0.832 -12.969 3.378 1.00 24.23 H new ATOM 0 HB3 LEU A 35 0.319 -13.691 1.866 1.00 24.23 H new ATOM 0 HG LEU A 35 0.669 -11.409 0.790 1.00 11.43 H new ATOM 0 HD11 LEU A 35 2.207 -9.881 1.961 1.00 32.24 H new ATOM 0 HD12 LEU A 35 0.668 -10.066 2.835 1.00 32.24 H new ATOM 0 HD13 LEU A 35 2.124 -10.914 3.408 1.00 32.24 H new ATOM 0 HD21 LEU A 35 3.104 -11.736 0.606 1.00 71.23 H new ATOM 0 HD22 LEU A 35 3.056 -12.842 2.000 1.00 71.23 H new ATOM 0 HD23 LEU A 35 2.221 -13.276 0.490 1.00 71.23 H new ATOM 568 N ARG A 36 -2.035 -12.673 0.495 1.00 2.23 N ATOM 569 CA ARG A 36 -2.643 -12.290 -0.773 1.00 15.21 C ATOM 570 C ARG A 36 -3.990 -11.609 -0.546 1.00 71.11 C ATOM 571 O ARG A 36 -4.358 -10.684 -1.269 1.00 62.13 O ATOM 572 CB ARG A 36 -2.825 -13.518 -1.667 1.00 42.44 C ATOM 573 CG ARG A 36 -3.691 -14.601 -1.046 1.00 25.31 C ATOM 574 CD ARG A 36 -3.720 -15.854 -1.908 1.00 50.52 C ATOM 575 NE ARG A 36 -5.005 -16.542 -1.829 1.00 75.24 N ATOM 576 CZ ARG A 36 -5.435 -17.404 -2.744 1.00 64.43 C ATOM 577 NH1 ARG A 36 -4.684 -17.682 -3.801 1.00 73.55 N ATOM 578 NH2 ARG A 36 -6.616 -17.991 -2.602 1.00 54.14 N ATOM 0 H ARG A 36 -1.885 -13.676 0.605 1.00 2.23 H new ATOM 0 HA ARG A 36 -1.977 -11.584 -1.268 1.00 15.21 H new ATOM 0 HB2 ARG A 36 -3.270 -13.206 -2.612 1.00 42.44 H new ATOM 0 HB3 ARG A 36 -1.846 -13.936 -1.899 1.00 42.44 H new ATOM 0 HG2 ARG A 36 -3.311 -14.849 -0.055 1.00 25.31 H new ATOM 0 HG3 ARG A 36 -4.706 -14.226 -0.914 1.00 25.31 H new ATOM 0 HD2 ARG A 36 -3.515 -15.586 -2.945 1.00 50.52 H new ATOM 0 HD3 ARG A 36 -2.926 -16.531 -1.591 1.00 50.52 H new ATOM 0 HE ARG A 36 -5.606 -16.350 -1.027 1.00 75.24 H new ATOM 0 HH11 ARG A 36 -3.775 -17.234 -3.913 1.00 73.55 H new ATOM 0 HH12 ARG A 36 -5.016 -18.344 -4.502 1.00 73.55 H new ATOM 0 HH21 ARG A 36 -7.196 -17.781 -1.789 1.00 54.14 H new ATOM 0 HH22 ARG A 36 -6.945 -18.653 -3.305 1.00 54.14 H new ATOM 592 N GLU A 37 -4.720 -12.075 0.463 1.00 53.44 N ATOM 593 CA GLU A 37 -6.027 -11.511 0.783 1.00 65.10 C ATOM 594 C GLU A 37 -5.881 -10.162 1.481 1.00 44.12 C ATOM 595 O GLU A 37 -6.695 -9.260 1.287 1.00 53.53 O ATOM 596 CB GLU A 37 -6.818 -12.474 1.671 1.00 52.24 C ATOM 597 CG GLU A 37 -6.270 -12.589 3.083 1.00 32.50 C ATOM 598 CD GLU A 37 -7.078 -13.540 3.946 1.00 45.21 C ATOM 599 OE1 GLU A 37 -7.970 -14.223 3.402 1.00 13.32 O ATOM 600 OE2 GLU A 37 -6.816 -13.600 5.166 1.00 63.34 O ATOM 0 H GLU A 37 -4.429 -12.840 1.072 1.00 53.44 H new ATOM 0 HA GLU A 37 -6.569 -11.361 -0.151 1.00 65.10 H new ATOM 0 HB2 GLU A 37 -7.855 -12.142 1.719 1.00 52.24 H new ATOM 0 HB3 GLU A 37 -6.820 -13.462 1.210 1.00 52.24 H new ATOM 0 HG2 GLU A 37 -5.236 -12.932 3.041 1.00 32.50 H new ATOM 0 HG3 GLU A 37 -6.260 -11.603 3.547 1.00 32.50 H new ATOM 607 N ARG A 38 -4.837 -10.033 2.294 1.00 54.31 N ATOM 608 CA ARG A 38 -4.585 -8.795 3.022 1.00 31.23 C ATOM 609 C ARG A 38 -4.516 -7.607 2.068 1.00 51.24 C ATOM 610 O ARG A 38 -4.986 -6.515 2.386 1.00 23.03 O ATOM 611 CB ARG A 38 -3.282 -8.902 3.816 1.00 65.14 C ATOM 612 CG ARG A 38 -3.016 -7.706 4.715 1.00 42.44 C ATOM 613 CD ARG A 38 -2.158 -6.663 4.015 1.00 10.20 C ATOM 614 NE ARG A 38 -2.434 -5.313 4.499 1.00 53.22 N ATOM 615 CZ ARG A 38 -1.931 -4.818 5.624 1.00 3.00 C ATOM 616 NH1 ARG A 38 -1.129 -5.558 6.377 1.00 22.11 N ATOM 617 NH2 ARG A 38 -2.229 -3.580 5.998 1.00 64.14 N ATOM 0 H ARG A 38 -4.153 -10.770 2.465 1.00 54.31 H new ATOM 0 HA ARG A 38 -5.412 -8.635 3.714 1.00 31.23 H new ATOM 0 HB2 ARG A 38 -3.311 -9.805 4.426 1.00 65.14 H new ATOM 0 HB3 ARG A 38 -2.451 -9.015 3.120 1.00 65.14 H new ATOM 0 HG2 ARG A 38 -3.963 -7.258 5.016 1.00 42.44 H new ATOM 0 HG3 ARG A 38 -2.517 -8.038 5.626 1.00 42.44 H new ATOM 0 HD2 ARG A 38 -1.105 -6.896 4.171 1.00 10.20 H new ATOM 0 HD3 ARG A 38 -2.338 -6.707 2.941 1.00 10.20 H new ATOM 0 HE ARG A 38 -3.047 -4.717 3.942 1.00 53.22 H new ATOM 0 HH11 ARG A 38 -0.897 -6.510 6.093 1.00 22.11 H new ATOM 0 HH12 ARG A 38 -0.744 -5.176 7.241 1.00 22.11 H new ATOM 0 HH21 ARG A 38 -2.845 -3.007 5.421 1.00 64.14 H new ATOM 0 HH22 ARG A 38 -1.842 -3.201 6.862 1.00 64.14 H new ATOM 631 N GLU A 39 -3.927 -7.828 0.897 1.00 70.34 N ATOM 632 CA GLU A 39 -3.796 -6.775 -0.103 1.00 43.11 C ATOM 633 C GLU A 39 -5.165 -6.340 -0.618 1.00 42.11 C ATOM 634 O GLU A 39 -5.431 -5.149 -0.777 1.00 64.44 O ATOM 635 CB GLU A 39 -2.928 -7.253 -1.269 1.00 73.23 C ATOM 636 CG GLU A 39 -1.501 -7.586 -0.870 1.00 4.44 C ATOM 637 CD GLU A 39 -0.630 -6.351 -0.734 1.00 33.31 C ATOM 638 OE1 GLU A 39 -0.617 -5.751 0.361 1.00 31.51 O ATOM 639 OE2 GLU A 39 0.038 -5.986 -1.724 1.00 11.43 O ATOM 0 H GLU A 39 -3.533 -8.726 0.618 1.00 70.34 H new ATOM 0 HA GLU A 39 -3.316 -5.918 0.370 1.00 43.11 H new ATOM 0 HB2 GLU A 39 -3.387 -8.136 -1.714 1.00 73.23 H new ATOM 0 HB3 GLU A 39 -2.910 -6.481 -2.038 1.00 73.23 H new ATOM 0 HG2 GLU A 39 -1.509 -8.126 0.077 1.00 4.44 H new ATOM 0 HG3 GLU A 39 -1.066 -8.253 -1.614 1.00 4.44 H new ATOM 646 N GLY A 40 -6.030 -7.315 -0.877 1.00 75.44 N ATOM 647 CA GLY A 40 -7.361 -7.014 -1.372 1.00 70.13 C ATOM 648 C GLY A 40 -8.447 -7.704 -0.572 1.00 34.25 C ATOM 649 O GLY A 40 -8.564 -8.929 -0.598 1.00 23.54 O ATOM 0 H GLY A 40 -5.833 -8.308 -0.753 1.00 75.44 H new ATOM 0 HA2 GLY A 40 -7.521 -5.936 -1.342 1.00 70.13 H new ATOM 0 HA3 GLY A 40 -7.434 -7.318 -2.416 1.00 70.13 H new ATOM 653 N ARG A 41 -9.244 -6.917 0.143 1.00 12.54 N ATOM 654 CA ARG A 41 -10.325 -7.460 0.958 1.00 43.42 C ATOM 655 C ARG A 41 -11.668 -7.304 0.252 1.00 75.23 C ATOM 656 O ARG A 41 -11.758 -6.672 -0.801 1.00 73.40 O ATOM 657 CB ARG A 41 -10.367 -6.761 2.318 1.00 54.10 C ATOM 658 CG ARG A 41 -10.674 -5.275 2.230 1.00 12.20 C ATOM 659 CD ARG A 41 -11.145 -4.723 3.567 1.00 73.25 C ATOM 660 NE ARG A 41 -12.514 -5.128 3.874 1.00 74.01 N ATOM 661 CZ ARG A 41 -13.147 -4.792 4.993 1.00 44.43 C ATOM 662 NH1 ARG A 41 -12.536 -4.048 5.905 1.00 31.42 N ATOM 663 NH2 ARG A 41 -14.392 -5.199 5.200 1.00 14.52 N ATOM 0 H ARG A 41 -9.162 -5.901 0.175 1.00 12.54 H new ATOM 0 HA ARG A 41 -10.135 -8.523 1.109 1.00 43.42 H new ATOM 0 HB2 ARG A 41 -11.120 -7.243 2.941 1.00 54.10 H new ATOM 0 HB3 ARG A 41 -9.407 -6.896 2.816 1.00 54.10 H new ATOM 0 HG2 ARG A 41 -9.783 -4.737 1.907 1.00 12.20 H new ATOM 0 HG3 ARG A 41 -11.441 -5.105 1.474 1.00 12.20 H new ATOM 0 HD2 ARG A 41 -10.479 -5.069 4.357 1.00 73.25 H new ATOM 0 HD3 ARG A 41 -11.083 -3.635 3.552 1.00 73.25 H new ATOM 0 HE ARG A 41 -13.012 -5.700 3.192 1.00 74.01 H new ATOM 0 HH11 ARG A 41 -11.579 -3.733 5.748 1.00 31.42 H new ATOM 0 HH12 ARG A 41 -13.023 -3.791 6.763 1.00 31.42 H new ATOM 0 HH21 ARG A 41 -14.865 -5.771 4.500 1.00 14.52 H new ATOM 0 HH22 ARG A 41 -14.877 -4.940 6.059 1.00 14.52 H new ATOM 677 N ARG A 42 -12.710 -7.885 0.838 1.00 21.23 N ATOM 678 CA ARG A 42 -14.048 -7.813 0.265 1.00 53.22 C ATOM 679 C ARG A 42 -15.112 -7.876 1.357 1.00 0.40 C ATOM 680 O ARG A 42 -15.153 -8.822 2.142 1.00 0.14 O ATOM 681 CB ARG A 42 -14.260 -8.952 -0.734 1.00 53.44 C ATOM 682 CG ARG A 42 -13.789 -10.304 -0.226 1.00 22.04 C ATOM 683 CD ARG A 42 -14.423 -11.445 -1.006 1.00 11.21 C ATOM 684 NE ARG A 42 -14.061 -11.408 -2.420 1.00 73.13 N ATOM 685 CZ ARG A 42 -14.740 -12.043 -3.369 1.00 53.13 C ATOM 686 NH1 ARG A 42 -15.811 -12.759 -3.056 1.00 71.44 N ATOM 687 NH2 ARG A 42 -14.349 -11.961 -4.634 1.00 62.35 N ATOM 0 H ARG A 42 -12.653 -8.411 1.710 1.00 21.23 H new ATOM 0 HA ARG A 42 -14.142 -6.860 -0.255 1.00 53.22 H new ATOM 0 HB2 ARG A 42 -15.320 -9.015 -0.980 1.00 53.44 H new ATOM 0 HB3 ARG A 42 -13.732 -8.716 -1.658 1.00 53.44 H new ATOM 0 HG2 ARG A 42 -12.704 -10.366 -0.306 1.00 22.04 H new ATOM 0 HG3 ARG A 42 -14.036 -10.403 0.831 1.00 22.04 H new ATOM 0 HD2 ARG A 42 -14.109 -12.396 -0.576 1.00 11.21 H new ATOM 0 HD3 ARG A 42 -15.507 -11.393 -0.908 1.00 11.21 H new ATOM 0 HE ARG A 42 -13.242 -10.865 -2.694 1.00 73.13 H new ATOM 0 HH11 ARG A 42 -16.115 -12.823 -2.085 1.00 71.44 H new ATOM 0 HH12 ARG A 42 -16.331 -13.246 -3.787 1.00 71.44 H new ATOM 0 HH21 ARG A 42 -13.526 -11.410 -4.879 1.00 62.35 H new ATOM 0 HH22 ARG A 42 -14.871 -12.449 -5.362 1.00 62.35 H new ATOM 701 N GLU A 43 -15.970 -6.861 1.400 1.00 44.32 N ATOM 702 CA GLU A 43 -17.032 -6.801 2.397 1.00 51.13 C ATOM 703 C GLU A 43 -18.037 -7.931 2.190 1.00 43.23 C ATOM 704 O GLU A 43 -18.464 -8.577 3.146 1.00 55.43 O ATOM 705 CB GLU A 43 -17.747 -5.450 2.332 1.00 52.32 C ATOM 706 CG GLU A 43 -16.878 -4.280 2.761 1.00 43.34 C ATOM 707 CD GLU A 43 -17.692 -3.080 3.205 1.00 23.12 C ATOM 708 OE1 GLU A 43 -18.840 -2.934 2.736 1.00 65.32 O ATOM 709 OE2 GLU A 43 -17.180 -2.287 4.023 1.00 31.13 O ATOM 0 H GLU A 43 -15.950 -6.070 0.756 1.00 44.32 H new ATOM 0 HA GLU A 43 -16.578 -6.917 3.381 1.00 51.13 H new ATOM 0 HB2 GLU A 43 -18.093 -5.280 1.312 1.00 52.32 H new ATOM 0 HB3 GLU A 43 -18.632 -5.486 2.967 1.00 52.32 H new ATOM 0 HG2 GLU A 43 -16.228 -4.595 3.577 1.00 43.34 H new ATOM 0 HG3 GLU A 43 -16.232 -3.989 1.933 1.00 43.34 H new TER 716 GLU A 43