USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 325 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 5 ASN : amide:sc= -1.84 K(o=-1.8,f=-2.5!) USER MOD Set 1.2: A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 10 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 19 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 9 THR OG1 : rot -89:sc= 2.19 USER MOD Set 3.2: A 23 HIS : no HD1:sc= -2.44! X(o=0.86!,f=1) USER MOD Set 3.3: A 27 LYS NZ :NH3+ -172:sc= 1.1 (180deg=-0.125) USER MOD Single : A 2 THR OG1 : rot -17:sc= 0.267 USER MOD Single : A 11 LYS NZ :NH3+ -179:sc= 0.305 (180deg=0.304) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 66:sc= 1.06 USER MOD Single : A 25 LYS NZ :NH3+ 145:sc= 1.3 (180deg=1.11) USER MOD Single : A 26 ASN : amide:sc= 0.733 K(o=0.73,f=-0.74) USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=-0.00066) USER MOD Single : A 32 SER OG : rot 41:sc= 1.27 USER MOD Single : A 44 THR OG1 : rot -30:sc= 1.26 USER MOD Single : A 46 ASN : amide:sc= -0.0741 X(o=-0.074,f=0) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 9.730 10.111 2.029 1.00 0.00 N ATOM 26 CA THR A 2 8.764 9.098 1.833 1.00 0.00 C ATOM 27 C THR A 2 7.531 9.685 1.214 1.00 0.00 C ATOM 28 O THR A 2 6.950 10.637 1.732 1.00 0.00 O ATOM 29 CB THR A 2 8.432 8.344 3.123 1.00 0.00 C ATOM 30 OG1 THR A 2 8.336 9.269 4.230 1.00 0.00 O ATOM 31 CG2 THR A 2 9.470 7.277 3.409 1.00 0.00 C ATOM 0 HA THR A 2 9.190 8.361 1.152 1.00 0.00 H new ATOM 0 HB THR A 2 7.469 7.850 2.994 1.00 0.00 H new ATOM 0 HG1 THR A 2 8.756 10.119 3.983 1.00 0.00 H new ATOM 0 HG21 THR A 2 9.211 6.756 4.331 1.00 0.00 H new ATOM 0 HG22 THR A 2 9.496 6.565 2.584 1.00 0.00 H new ATOM 0 HG23 THR A 2 10.450 7.742 3.518 1.00 0.00 H new ATOM 39 N CYS A 3 7.166 9.149 0.126 1.00 0.00 N ATOM 40 CA CYS A 3 6.033 9.612 -0.613 1.00 0.00 C ATOM 41 C CYS A 3 4.991 8.533 -0.636 1.00 0.00 C ATOM 42 O CYS A 3 5.252 7.426 -0.171 1.00 0.00 O ATOM 43 CB CYS A 3 6.465 10.056 -2.017 1.00 0.00 C ATOM 44 SG CYS A 3 7.655 8.939 -2.828 1.00 0.00 S ATOM 0 H CYS A 3 7.646 8.357 -0.301 1.00 0.00 H new ATOM 0 HA CYS A 3 5.593 10.486 -0.133 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.579 10.142 -2.646 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.906 11.051 -1.950 1.00 0.00 H new ATOM 49 N GLU A 4 3.821 8.818 -1.126 1.00 0.00 N ATOM 50 CA GLU A 4 2.788 7.837 -1.111 1.00 0.00 C ATOM 51 C GLU A 4 1.975 7.912 -2.371 1.00 0.00 C ATOM 52 O GLU A 4 1.459 8.973 -2.735 1.00 0.00 O ATOM 53 CB GLU A 4 1.941 8.020 0.130 1.00 0.00 C ATOM 54 CG GLU A 4 0.928 6.948 0.363 1.00 0.00 C ATOM 55 CD GLU A 4 0.409 7.001 1.754 1.00 0.00 C ATOM 56 OE1 GLU A 4 -0.672 7.579 1.989 1.00 0.00 O ATOM 57 OE2 GLU A 4 1.096 6.506 2.661 1.00 0.00 O ATOM 0 H GLU A 4 3.563 9.715 -1.537 1.00 0.00 H new ATOM 0 HA GLU A 4 3.225 6.839 -1.076 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.599 8.072 0.997 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.426 8.978 0.063 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.104 7.062 -0.341 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.376 5.972 0.175 1.00 0.00 H new ATOM 64 N ASN A 5 1.870 6.798 -3.034 1.00 0.00 N ATOM 65 CA ASN A 5 1.176 6.695 -4.298 1.00 0.00 C ATOM 66 C ASN A 5 0.292 5.486 -4.263 1.00 0.00 C ATOM 67 O ASN A 5 0.439 4.637 -3.379 1.00 0.00 O ATOM 68 CB ASN A 5 2.165 6.562 -5.482 1.00 0.00 C ATOM 69 CG ASN A 5 2.999 7.810 -5.770 1.00 0.00 C ATOM 70 OD1 ASN A 5 4.160 7.713 -6.190 1.00 0.00 O ATOM 71 ND2 ASN A 5 2.424 8.976 -5.592 1.00 0.00 N ATOM 0 H ASN A 5 2.269 5.916 -2.712 1.00 0.00 H new ATOM 0 HA ASN A 5 0.592 7.603 -4.445 1.00 0.00 H new ATOM 0 HB2 ASN A 5 2.840 5.731 -5.280 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.602 6.305 -6.379 1.00 0.00 H new ATOM 0 HD21 ASN A 5 2.935 9.834 -5.801 1.00 0.00 H new ATOM 0 HD22 ASN A 5 1.466 9.025 -5.245 1.00 0.00 H new ATOM 78 N LEU A 6 -0.627 5.414 -5.184 1.00 0.00 N ATOM 79 CA LEU A 6 -1.505 4.278 -5.312 1.00 0.00 C ATOM 80 C LEU A 6 -0.755 3.011 -5.605 1.00 0.00 C ATOM 81 O LEU A 6 0.207 3.010 -6.388 1.00 0.00 O ATOM 82 CB LEU A 6 -2.556 4.502 -6.397 1.00 0.00 C ATOM 83 CG LEU A 6 -3.682 5.450 -6.047 1.00 0.00 C ATOM 84 CD1 LEU A 6 -4.627 5.599 -7.200 1.00 0.00 C ATOM 85 CD2 LEU A 6 -4.432 4.910 -4.884 1.00 0.00 C ATOM 0 H LEU A 6 -0.792 6.147 -5.874 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.001 4.171 -4.348 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.054 4.879 -7.288 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.989 3.537 -6.660 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.254 6.424 -5.809 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.429 6.285 -6.927 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.090 5.994 -8.062 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.051 4.627 -7.451 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.245 5.590 -4.628 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.843 3.933 -5.138 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.760 4.811 -4.032 1.00 0.00 H new ATOM 97 N ALA A 7 -1.181 1.948 -4.958 1.00 0.00 N ATOM 98 CA ALA A 7 -0.656 0.629 -5.208 1.00 0.00 C ATOM 99 C ALA A 7 -0.970 0.270 -6.648 1.00 0.00 C ATOM 100 O ALA A 7 -2.119 0.469 -7.102 1.00 0.00 O ATOM 101 CB ALA A 7 -1.296 -0.357 -4.257 1.00 0.00 C ATOM 0 H ALA A 7 -1.905 1.978 -4.240 1.00 0.00 H new ATOM 0 HA ALA A 7 0.422 0.601 -5.049 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.899 -1.355 -4.446 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.075 -0.067 -3.230 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.375 -0.361 -4.409 1.00 0.00 H new ATOM 107 N ASP A 8 0.010 -0.228 -7.359 1.00 0.00 N ATOM 108 CA ASP A 8 -0.139 -0.453 -8.781 1.00 0.00 C ATOM 109 C ASP A 8 -0.742 -1.792 -9.070 1.00 0.00 C ATOM 110 O ASP A 8 -1.735 -1.886 -9.804 1.00 0.00 O ATOM 111 CB ASP A 8 1.202 -0.323 -9.518 1.00 0.00 C ATOM 112 CG ASP A 8 1.062 -0.479 -11.027 1.00 0.00 C ATOM 113 OD1 ASP A 8 1.116 -1.613 -11.542 1.00 0.00 O ATOM 114 OD2 ASP A 8 0.907 0.545 -11.735 1.00 0.00 O ATOM 0 H ASP A 8 0.921 -0.486 -6.980 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.816 0.320 -9.146 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.640 0.650 -9.297 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.893 -1.077 -9.142 1.00 0.00 H new ATOM 119 N THR A 9 -0.195 -2.835 -8.489 1.00 0.00 N ATOM 120 CA THR A 9 -0.700 -4.135 -8.818 1.00 0.00 C ATOM 121 C THR A 9 -1.796 -4.609 -7.878 1.00 0.00 C ATOM 122 O THR A 9 -2.550 -5.536 -8.215 1.00 0.00 O ATOM 123 CB THR A 9 0.403 -5.202 -9.069 1.00 0.00 C ATOM 124 OG1 THR A 9 1.197 -5.476 -7.904 1.00 0.00 O ATOM 125 CG2 THR A 9 1.313 -4.743 -10.186 1.00 0.00 C ATOM 0 H THR A 9 0.569 -2.809 -7.814 1.00 0.00 H new ATOM 0 HA THR A 9 -1.181 -4.007 -9.788 1.00 0.00 H new ATOM 0 HB THR A 9 -0.111 -6.124 -9.339 1.00 0.00 H new ATOM 0 HG1 THR A 9 1.964 -4.866 -7.880 1.00 0.00 H new ATOM 0 HG21 THR A 9 2.084 -5.494 -10.359 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.730 -4.606 -11.097 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.781 -3.799 -9.909 1.00 0.00 H new ATOM 133 N TYR A 10 -1.933 -3.945 -6.735 1.00 0.00 N ATOM 134 CA TYR A 10 -3.009 -4.262 -5.815 1.00 0.00 C ATOM 135 C TYR A 10 -4.237 -3.513 -6.279 1.00 0.00 C ATOM 136 O TYR A 10 -4.431 -2.330 -5.971 1.00 0.00 O ATOM 137 CB TYR A 10 -2.664 -3.894 -4.366 1.00 0.00 C ATOM 138 CG TYR A 10 -3.629 -4.472 -3.339 1.00 0.00 C ATOM 139 CD1 TYR A 10 -3.519 -5.794 -2.943 1.00 0.00 C ATOM 140 CD2 TYR A 10 -4.631 -3.704 -2.767 1.00 0.00 C ATOM 141 CE1 TYR A 10 -4.371 -6.339 -2.013 1.00 0.00 C ATOM 142 CE2 TYR A 10 -5.493 -4.242 -1.830 1.00 0.00 C ATOM 143 CZ TYR A 10 -5.356 -5.563 -1.459 1.00 0.00 C ATOM 144 OH TYR A 10 -6.210 -6.110 -0.531 1.00 0.00 O ATOM 0 H TYR A 10 -1.317 -3.192 -6.429 1.00 0.00 H new ATOM 0 HA TYR A 10 -3.183 -5.338 -5.819 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -1.657 -4.245 -4.142 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.653 -2.808 -4.269 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.745 -6.411 -3.375 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.740 -2.670 -3.058 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.265 -7.373 -1.720 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.269 -3.632 -1.391 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.850 -5.430 -0.234 1.00 0.00 H new ATOM 154 N LYS A 11 -5.014 -4.178 -7.069 1.00 0.00 N ATOM 155 CA LYS A 11 -6.150 -3.591 -7.697 1.00 0.00 C ATOM 156 C LYS A 11 -7.401 -3.959 -6.947 1.00 0.00 C ATOM 157 O LYS A 11 -7.752 -5.146 -6.837 1.00 0.00 O ATOM 158 CB LYS A 11 -6.227 -4.076 -9.139 1.00 0.00 C ATOM 159 CG LYS A 11 -4.954 -3.793 -9.938 1.00 0.00 C ATOM 160 CD LYS A 11 -4.985 -4.424 -11.321 1.00 0.00 C ATOM 161 CE LYS A 11 -5.085 -5.947 -11.250 1.00 0.00 C ATOM 162 NZ LYS A 11 -3.962 -6.564 -10.492 1.00 0.00 N ATOM 0 H LYS A 11 -4.874 -5.162 -7.300 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.056 -2.505 -7.689 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.421 -5.149 -9.145 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.072 -3.596 -9.632 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.822 -2.715 -10.036 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.092 -4.171 -9.388 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.833 -4.030 -11.881 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.085 -4.144 -11.868 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.029 -6.223 -10.781 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.101 -6.353 -12.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.071 -7.598 -10.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.059 -6.312 -10.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.970 -6.213 -9.513 1.00 0.00 H new ATOM 176 N GLY A 12 -8.026 -2.976 -6.394 1.00 0.00 N ATOM 177 CA GLY A 12 -9.247 -3.178 -5.699 1.00 0.00 C ATOM 178 C GLY A 12 -9.275 -2.379 -4.434 1.00 0.00 C ATOM 179 O GLY A 12 -8.287 -1.692 -4.116 1.00 0.00 O ATOM 0 H GLY A 12 -7.703 -2.009 -6.412 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -10.085 -2.891 -6.335 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.369 -4.236 -5.469 1.00 0.00 H new ATOM 183 N PRO A 13 -10.381 -2.405 -3.700 1.00 0.00 N ATOM 184 CA PRO A 13 -10.501 -1.697 -2.449 1.00 0.00 C ATOM 185 C PRO A 13 -9.805 -2.431 -1.309 1.00 0.00 C ATOM 186 O PRO A 13 -9.527 -3.639 -1.381 1.00 0.00 O ATOM 187 CB PRO A 13 -12.014 -1.643 -2.188 1.00 0.00 C ATOM 188 CG PRO A 13 -12.652 -2.213 -3.414 1.00 0.00 C ATOM 189 CD PRO A 13 -11.626 -3.100 -4.036 1.00 0.00 C ATOM 0 HA PRO A 13 -10.034 -0.713 -2.502 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -12.280 -2.220 -1.303 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -12.346 -0.620 -2.013 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -13.551 -2.774 -3.161 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -12.953 -1.422 -4.101 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -11.655 -4.109 -3.624 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -11.765 -3.192 -5.113 1.00 0.00 H new ATOM 197 N CYS A 14 -9.519 -1.703 -0.294 1.00 0.00 N ATOM 198 CA CYS A 14 -8.896 -2.200 0.878 1.00 0.00 C ATOM 199 C CYS A 14 -9.958 -2.543 1.900 1.00 0.00 C ATOM 200 O CYS A 14 -10.703 -1.669 2.366 1.00 0.00 O ATOM 201 CB CYS A 14 -7.944 -1.147 1.433 1.00 0.00 C ATOM 202 SG CYS A 14 -7.147 -1.603 2.998 1.00 0.00 S ATOM 0 H CYS A 14 -9.720 -0.704 -0.254 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.326 -3.099 0.644 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.171 -0.947 0.691 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.495 -0.218 1.578 1.00 0.00 H new ATOM 207 N PHE A 15 -10.070 -3.803 2.196 1.00 0.00 N ATOM 208 CA PHE A 15 -11.011 -4.288 3.175 1.00 0.00 C ATOM 209 C PHE A 15 -10.280 -4.556 4.476 1.00 0.00 C ATOM 210 O PHE A 15 -10.834 -4.406 5.572 1.00 0.00 O ATOM 211 CB PHE A 15 -11.671 -5.563 2.664 1.00 0.00 C ATOM 212 CG PHE A 15 -12.294 -5.393 1.309 1.00 0.00 C ATOM 213 CD1 PHE A 15 -11.692 -5.934 0.184 1.00 0.00 C ATOM 214 CD2 PHE A 15 -13.463 -4.673 1.156 1.00 0.00 C ATOM 215 CE1 PHE A 15 -12.247 -5.759 -1.061 1.00 0.00 C ATOM 216 CE2 PHE A 15 -14.022 -4.500 -0.087 1.00 0.00 C ATOM 217 CZ PHE A 15 -13.415 -5.040 -1.195 1.00 0.00 C ATOM 0 H PHE A 15 -9.507 -4.535 1.763 1.00 0.00 H new ATOM 0 HA PHE A 15 -11.785 -3.541 3.347 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -10.928 -6.359 2.620 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -12.436 -5.880 3.373 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -10.777 -6.499 0.287 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -13.942 -4.242 2.022 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -11.769 -6.184 -1.932 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -14.939 -3.939 -0.193 1.00 0.00 H new ATOM 0 HZ PHE A 15 -13.854 -4.901 -2.172 1.00 0.00 H new ATOM 227 N THR A 16 -9.038 -4.940 4.343 1.00 0.00 N ATOM 228 CA THR A 16 -8.177 -5.194 5.455 1.00 0.00 C ATOM 229 C THR A 16 -6.851 -4.503 5.159 1.00 0.00 C ATOM 230 O THR A 16 -6.140 -4.889 4.212 1.00 0.00 O ATOM 231 CB THR A 16 -7.949 -6.712 5.626 1.00 0.00 C ATOM 232 OG1 THR A 16 -9.221 -7.391 5.703 1.00 0.00 O ATOM 233 CG2 THR A 16 -7.149 -7.011 6.888 1.00 0.00 C ATOM 0 H THR A 16 -8.593 -5.086 3.437 1.00 0.00 H new ATOM 0 HA THR A 16 -8.621 -4.818 6.377 1.00 0.00 H new ATOM 0 HB THR A 16 -7.385 -7.066 4.763 1.00 0.00 H new ATOM 0 HG1 THR A 16 -9.072 -8.354 5.810 1.00 0.00 H new ATOM 0 HG21 THR A 16 -7.005 -8.087 6.981 1.00 0.00 H new ATOM 0 HG22 THR A 16 -6.178 -6.519 6.829 1.00 0.00 H new ATOM 0 HG23 THR A 16 -7.691 -6.641 7.758 1.00 0.00 H new ATOM 241 N THR A 17 -6.521 -3.495 5.935 1.00 0.00 N ATOM 242 CA THR A 17 -5.343 -2.701 5.669 1.00 0.00 C ATOM 243 C THR A 17 -4.058 -3.533 5.815 1.00 0.00 C ATOM 244 O THR A 17 -3.087 -3.282 5.119 1.00 0.00 O ATOM 245 CB THR A 17 -5.300 -1.364 6.499 1.00 0.00 C ATOM 246 OG1 THR A 17 -4.248 -0.495 6.025 1.00 0.00 O ATOM 247 CG2 THR A 17 -5.098 -1.620 7.978 1.00 0.00 C ATOM 0 H THR A 17 -7.052 -3.206 6.756 1.00 0.00 H new ATOM 0 HA THR A 17 -5.405 -2.389 4.626 1.00 0.00 H new ATOM 0 HB THR A 17 -6.267 -0.881 6.359 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.454 -0.198 5.114 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.075 -0.670 8.512 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.918 -2.229 8.357 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.155 -2.145 8.131 1.00 0.00 H new ATOM 255 N GLY A 18 -4.099 -4.569 6.658 1.00 0.00 N ATOM 256 CA GLY A 18 -2.959 -5.460 6.825 1.00 0.00 C ATOM 257 C GLY A 18 -2.630 -6.220 5.543 1.00 0.00 C ATOM 258 O GLY A 18 -1.475 -6.518 5.265 1.00 0.00 O ATOM 0 H GLY A 18 -4.909 -4.807 7.231 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.089 -4.881 7.135 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.170 -6.171 7.623 1.00 0.00 H new ATOM 262 N SER A 19 -3.650 -6.511 4.762 1.00 0.00 N ATOM 263 CA SER A 19 -3.490 -7.200 3.498 1.00 0.00 C ATOM 264 C SER A 19 -2.871 -6.250 2.477 1.00 0.00 C ATOM 265 O SER A 19 -1.955 -6.614 1.737 1.00 0.00 O ATOM 266 CB SER A 19 -4.862 -7.703 3.024 1.00 0.00 C ATOM 267 OG SER A 19 -4.810 -8.292 1.734 1.00 0.00 O ATOM 0 H SER A 19 -4.617 -6.275 4.987 1.00 0.00 H new ATOM 0 HA SER A 19 -2.826 -8.056 3.615 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.244 -8.433 3.738 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.566 -6.871 3.012 1.00 0.00 H new ATOM 0 HG SER A 19 -5.705 -8.597 1.478 1.00 0.00 H new ATOM 273 N CYS A 20 -3.358 -5.029 2.486 1.00 0.00 N ATOM 274 CA CYS A 20 -2.886 -3.981 1.608 1.00 0.00 C ATOM 275 C CYS A 20 -1.418 -3.677 1.910 1.00 0.00 C ATOM 276 O CYS A 20 -0.561 -3.659 1.013 1.00 0.00 O ATOM 277 CB CYS A 20 -3.744 -2.739 1.836 1.00 0.00 C ATOM 278 SG CYS A 20 -3.227 -1.281 0.920 1.00 0.00 S ATOM 0 H CYS A 20 -4.105 -4.731 3.114 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.964 -4.295 0.567 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.774 -2.973 1.567 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.739 -2.502 2.900 1.00 0.00 H new ATOM 283 N ASP A 21 -1.142 -3.501 3.190 1.00 0.00 N ATOM 284 CA ASP A 21 0.182 -3.209 3.697 1.00 0.00 C ATOM 285 C ASP A 21 1.156 -4.308 3.326 1.00 0.00 C ATOM 286 O ASP A 21 2.245 -4.034 2.814 1.00 0.00 O ATOM 287 CB ASP A 21 0.119 -3.029 5.212 1.00 0.00 C ATOM 288 CG ASP A 21 1.456 -2.779 5.835 1.00 0.00 C ATOM 289 OD1 ASP A 21 1.995 -1.655 5.697 1.00 0.00 O ATOM 290 OD2 ASP A 21 1.982 -3.685 6.504 1.00 0.00 O ATOM 0 H ASP A 21 -1.851 -3.559 3.921 1.00 0.00 H new ATOM 0 HA ASP A 21 0.539 -2.284 3.244 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -0.544 -2.196 5.444 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.321 -3.921 5.659 1.00 0.00 H new ATOM 295 N ASP A 22 0.730 -5.546 3.527 1.00 0.00 N ATOM 296 CA ASP A 22 1.541 -6.721 3.210 1.00 0.00 C ATOM 297 C ASP A 22 1.891 -6.746 1.735 1.00 0.00 C ATOM 298 O ASP A 22 3.059 -6.870 1.373 1.00 0.00 O ATOM 299 CB ASP A 22 0.786 -7.997 3.561 1.00 0.00 C ATOM 300 CG ASP A 22 1.615 -9.245 3.366 1.00 0.00 C ATOM 301 OD1 ASP A 22 1.740 -9.736 2.217 1.00 0.00 O ATOM 302 OD2 ASP A 22 2.139 -9.785 4.373 1.00 0.00 O ATOM 0 H ASP A 22 -0.187 -5.769 3.914 1.00 0.00 H new ATOM 0 HA ASP A 22 2.457 -6.664 3.798 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.457 -7.944 4.599 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.111 -8.063 2.945 1.00 0.00 H new ATOM 307 N HIS A 23 0.881 -6.587 0.889 1.00 0.00 N ATOM 308 CA HIS A 23 1.072 -6.609 -0.550 1.00 0.00 C ATOM 309 C HIS A 23 1.997 -5.470 -0.991 1.00 0.00 C ATOM 310 O HIS A 23 2.918 -5.680 -1.784 1.00 0.00 O ATOM 311 CB HIS A 23 -0.284 -6.542 -1.277 1.00 0.00 C ATOM 312 CG HIS A 23 -0.205 -6.644 -2.782 1.00 0.00 C ATOM 313 ND1 HIS A 23 -0.548 -7.771 -3.503 1.00 0.00 N ATOM 314 CD2 HIS A 23 0.139 -5.713 -3.700 1.00 0.00 C ATOM 315 CE1 HIS A 23 -0.405 -7.489 -4.801 1.00 0.00 C ATOM 316 NE2 HIS A 23 0.010 -6.251 -4.972 1.00 0.00 N ATOM 0 H HIS A 23 -0.085 -6.440 1.181 1.00 0.00 H new ATOM 0 HA HIS A 23 1.551 -7.550 -0.821 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -0.919 -7.347 -0.906 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -0.773 -5.604 -1.016 1.00 0.00 H new ATOM 0 HD2 HIS A 23 0.464 -4.707 -3.478 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -0.603 -8.184 -5.603 1.00 0.00 H new ATOM 0 HE2 HIS A 23 0.198 -5.783 -5.859 1.00 0.00 H new ATOM 324 N CYS A 24 1.785 -4.288 -0.462 1.00 0.00 N ATOM 325 CA CYS A 24 2.621 -3.161 -0.821 1.00 0.00 C ATOM 326 C CYS A 24 4.069 -3.320 -0.361 1.00 0.00 C ATOM 327 O CYS A 24 4.973 -2.804 -0.992 1.00 0.00 O ATOM 328 CB CYS A 24 2.007 -1.820 -0.418 1.00 0.00 C ATOM 329 SG CYS A 24 0.541 -1.398 -1.420 1.00 0.00 S ATOM 0 H CYS A 24 1.049 -4.080 0.212 1.00 0.00 H new ATOM 0 HA CYS A 24 2.662 -3.154 -1.910 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.727 -1.853 0.635 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.755 -1.034 -0.524 1.00 0.00 H new ATOM 334 N LYS A 25 4.289 -4.051 0.705 1.00 0.00 N ATOM 335 CA LYS A 25 5.643 -4.339 1.161 1.00 0.00 C ATOM 336 C LYS A 25 6.262 -5.476 0.349 1.00 0.00 C ATOM 337 O LYS A 25 7.373 -5.360 -0.156 1.00 0.00 O ATOM 338 CB LYS A 25 5.647 -4.716 2.637 1.00 0.00 C ATOM 339 CG LYS A 25 5.336 -3.579 3.584 1.00 0.00 C ATOM 340 CD LYS A 25 5.138 -4.106 4.986 1.00 0.00 C ATOM 341 CE LYS A 25 4.960 -2.993 5.991 1.00 0.00 C ATOM 342 NZ LYS A 25 4.513 -3.517 7.289 1.00 0.00 N ATOM 0 H LYS A 25 3.552 -4.461 1.279 1.00 0.00 H new ATOM 0 HA LYS A 25 6.236 -3.436 1.019 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.919 -5.512 2.796 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.626 -5.124 2.891 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.149 -2.853 3.572 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.438 -3.057 3.254 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.264 -4.757 5.008 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.997 -4.715 5.269 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.902 -2.458 6.116 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.232 -2.273 5.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.936 -2.955 8.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.476 -3.459 7.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.810 -4.509 7.384 1.00 0.00 H new ATOM 356 N ASN A 26 5.528 -6.549 0.217 1.00 0.00 N ATOM 357 CA ASN A 26 6.011 -7.777 -0.420 1.00 0.00 C ATOM 358 C ASN A 26 6.041 -7.729 -1.938 1.00 0.00 C ATOM 359 O ASN A 26 7.044 -8.078 -2.549 1.00 0.00 O ATOM 360 CB ASN A 26 5.187 -8.967 0.055 1.00 0.00 C ATOM 361 CG ASN A 26 5.551 -9.415 1.454 1.00 0.00 C ATOM 362 OD1 ASN A 26 6.714 -9.386 1.844 1.00 0.00 O ATOM 363 ND2 ASN A 26 4.579 -9.777 2.237 1.00 0.00 N ATOM 0 H ASN A 26 4.565 -6.610 0.548 1.00 0.00 H new ATOM 0 HA ASN A 26 7.051 -7.885 -0.111 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.129 -8.705 0.027 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.328 -9.799 -0.635 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.774 -10.046 3.201 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.621 -9.792 1.887 1.00 0.00 H new ATOM 370 N LYS A 27 4.963 -7.311 -2.542 1.00 0.00 N ATOM 371 CA LYS A 27 4.872 -7.286 -3.990 1.00 0.00 C ATOM 372 C LYS A 27 5.354 -5.958 -4.542 1.00 0.00 C ATOM 373 O LYS A 27 6.186 -5.908 -5.452 1.00 0.00 O ATOM 374 CB LYS A 27 3.426 -7.550 -4.452 1.00 0.00 C ATOM 375 CG LYS A 27 3.207 -7.366 -5.951 1.00 0.00 C ATOM 376 CD LYS A 27 3.975 -8.382 -6.778 1.00 0.00 C ATOM 377 CE LYS A 27 4.015 -7.977 -8.243 1.00 0.00 C ATOM 378 NZ LYS A 27 2.675 -7.716 -8.798 1.00 0.00 N ATOM 0 H LYS A 27 4.128 -6.980 -2.059 1.00 0.00 H new ATOM 0 HA LYS A 27 5.515 -8.078 -4.375 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.148 -8.568 -4.177 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.756 -6.880 -3.913 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.143 -7.451 -6.173 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.514 -6.361 -6.239 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.991 -8.474 -6.395 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.508 -9.362 -6.681 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.629 -7.083 -8.352 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.496 -8.766 -8.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.746 -7.577 -9.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.053 -8.526 -8.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.278 -6.860 -8.360 1.00 0.00 H new ATOM 392 N GLU A 28 4.840 -4.887 -3.990 1.00 0.00 N ATOM 393 CA GLU A 28 5.155 -3.566 -4.496 1.00 0.00 C ATOM 394 C GLU A 28 6.515 -3.089 -4.013 1.00 0.00 C ATOM 395 O GLU A 28 7.072 -2.160 -4.577 1.00 0.00 O ATOM 396 CB GLU A 28 4.059 -2.565 -4.126 1.00 0.00 C ATOM 397 CG GLU A 28 2.664 -2.959 -4.612 1.00 0.00 C ATOM 398 CD GLU A 28 2.558 -3.007 -6.119 1.00 0.00 C ATOM 399 OE1 GLU A 28 2.061 -2.044 -6.724 1.00 0.00 O ATOM 400 OE2 GLU A 28 2.985 -3.992 -6.734 1.00 0.00 O ATOM 0 H GLU A 28 4.204 -4.899 -3.193 1.00 0.00 H new ATOM 0 HA GLU A 28 5.202 -3.634 -5.583 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.036 -2.452 -3.042 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.316 -1.591 -4.543 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.405 -3.936 -4.203 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.935 -2.247 -4.224 1.00 0.00 H new ATOM 407 N HIS A 29 7.045 -3.750 -2.976 1.00 0.00 N ATOM 408 CA HIS A 29 8.346 -3.402 -2.377 1.00 0.00 C ATOM 409 C HIS A 29 8.409 -1.960 -1.926 1.00 0.00 C ATOM 410 O HIS A 29 9.429 -1.264 -2.090 1.00 0.00 O ATOM 411 CB HIS A 29 9.526 -3.770 -3.282 1.00 0.00 C ATOM 412 CG HIS A 29 9.863 -5.221 -3.250 1.00 0.00 C ATOM 413 ND1 HIS A 29 9.583 -6.110 -4.258 1.00 0.00 N ATOM 414 CD2 HIS A 29 10.504 -5.926 -2.297 1.00 0.00 C ATOM 415 CE1 HIS A 29 10.052 -7.307 -3.902 1.00 0.00 C ATOM 416 NE2 HIS A 29 10.628 -7.251 -2.705 1.00 0.00 N ATOM 0 H HIS A 29 6.586 -4.542 -2.526 1.00 0.00 H new ATOM 0 HA HIS A 29 8.437 -4.015 -1.480 1.00 0.00 H new ATOM 0 HB2 HIS A 29 9.293 -3.481 -4.307 1.00 0.00 H new ATOM 0 HB3 HIS A 29 10.401 -3.194 -2.979 1.00 0.00 H new ATOM 0 HD2 HIS A 29 10.865 -5.525 -1.362 1.00 0.00 H new ATOM 0 HE1 HIS A 29 9.974 -8.200 -4.504 1.00 0.00 H new ATOM 0 HE2 HIS A 29 11.068 -8.017 -2.194 1.00 0.00 H new ATOM 424 N LEU A 30 7.331 -1.522 -1.357 1.00 0.00 N ATOM 425 CA LEU A 30 7.233 -0.213 -0.821 1.00 0.00 C ATOM 426 C LEU A 30 7.351 -0.323 0.695 1.00 0.00 C ATOM 427 O LEU A 30 7.508 -1.429 1.225 1.00 0.00 O ATOM 428 CB LEU A 30 5.908 0.442 -1.244 1.00 0.00 C ATOM 429 CG LEU A 30 5.619 0.467 -2.760 1.00 0.00 C ATOM 430 CD1 LEU A 30 4.345 1.230 -3.063 1.00 0.00 C ATOM 431 CD2 LEU A 30 6.798 1.021 -3.562 1.00 0.00 C ATOM 0 H LEU A 30 6.482 -2.078 -1.253 1.00 0.00 H new ATOM 0 HA LEU A 30 8.032 0.423 -1.202 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.092 -0.082 -0.747 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.899 1.468 -0.876 1.00 0.00 H new ATOM 0 HG LEU A 30 5.476 -0.567 -3.074 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.168 1.230 -4.139 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.506 0.752 -2.557 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.444 2.257 -2.711 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.549 1.019 -4.623 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.010 2.041 -3.240 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.677 0.398 -3.395 1.00 0.00 H new ATOM 443 N ARG A 31 7.249 0.776 1.384 1.00 0.00 N ATOM 444 CA ARG A 31 7.462 0.798 2.819 1.00 0.00 C ATOM 445 C ARG A 31 6.257 0.268 3.594 1.00 0.00 C ATOM 446 O ARG A 31 6.413 -0.511 4.538 1.00 0.00 O ATOM 447 CB ARG A 31 7.831 2.215 3.282 1.00 0.00 C ATOM 448 CG ARG A 31 7.985 2.352 4.786 1.00 0.00 C ATOM 449 CD ARG A 31 8.468 3.727 5.180 1.00 0.00 C ATOM 450 NE ARG A 31 8.577 3.855 6.630 1.00 0.00 N ATOM 451 CZ ARG A 31 9.395 4.689 7.277 1.00 0.00 C ATOM 452 NH1 ARG A 31 10.249 5.463 6.602 1.00 0.00 N ATOM 453 NH2 ARG A 31 9.372 4.727 8.603 1.00 0.00 N ATOM 0 H ARG A 31 7.017 1.683 0.978 1.00 0.00 H new ATOM 0 HA ARG A 31 8.294 0.127 3.035 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.764 2.511 2.803 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.063 2.909 2.941 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.028 2.151 5.269 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.688 1.602 5.149 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.438 3.919 4.722 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.780 4.480 4.797 1.00 0.00 H new ATOM 0 HE ARG A 31 7.977 3.256 7.198 1.00 0.00 H new ATOM 0 HH11 ARG A 31 10.280 5.420 5.583 1.00 0.00 H new ATOM 0 HH12 ARG A 31 10.870 6.097 7.105 1.00 0.00 H new ATOM 0 HH21 ARG A 31 8.733 4.122 9.120 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.993 5.361 9.106 1.00 0.00 H new ATOM 467 N SER A 32 5.076 0.668 3.192 1.00 0.00 N ATOM 468 CA SER A 32 3.869 0.309 3.900 1.00 0.00 C ATOM 469 C SER A 32 2.682 0.565 2.991 1.00 0.00 C ATOM 470 O SER A 32 2.832 1.234 1.967 1.00 0.00 O ATOM 471 CB SER A 32 3.765 1.167 5.185 1.00 0.00 C ATOM 472 OG SER A 32 2.613 0.861 5.955 1.00 0.00 O ATOM 0 H SER A 32 4.923 1.249 2.368 1.00 0.00 H new ATOM 0 HA SER A 32 3.884 -0.744 4.181 1.00 0.00 H new ATOM 0 HB2 SER A 32 4.656 1.012 5.794 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.745 2.222 4.912 1.00 0.00 H new ATOM 0 HG SER A 32 2.474 -0.109 5.964 1.00 0.00 H new ATOM 478 N GLY A 33 1.539 0.024 3.340 1.00 0.00 N ATOM 479 CA GLY A 33 0.338 0.255 2.583 1.00 0.00 C ATOM 480 C GLY A 33 -0.741 0.812 3.468 1.00 0.00 C ATOM 481 O GLY A 33 -1.085 0.206 4.488 1.00 0.00 O ATOM 0 H GLY A 33 1.418 -0.583 4.150 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.542 0.949 1.768 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.001 -0.678 2.131 1.00 0.00 H new ATOM 485 N ARG A 34 -1.257 1.968 3.127 1.00 0.00 N ATOM 486 CA ARG A 34 -2.284 2.588 3.927 1.00 0.00 C ATOM 487 C ARG A 34 -3.557 2.730 3.113 1.00 0.00 C ATOM 488 O ARG A 34 -3.521 2.965 1.900 1.00 0.00 O ATOM 489 CB ARG A 34 -1.835 3.951 4.479 1.00 0.00 C ATOM 490 CG ARG A 34 -0.597 3.915 5.368 1.00 0.00 C ATOM 491 CD ARG A 34 -0.355 5.265 6.045 1.00 0.00 C ATOM 492 NE ARG A 34 -0.213 6.380 5.088 1.00 0.00 N ATOM 493 CZ ARG A 34 -0.221 7.687 5.411 1.00 0.00 C ATOM 494 NH1 ARG A 34 -0.207 8.072 6.681 1.00 0.00 N ATOM 495 NH2 ARG A 34 -0.227 8.599 4.454 1.00 0.00 N ATOM 0 H ARG A 34 -0.982 2.498 2.300 1.00 0.00 H new ATOM 0 HA ARG A 34 -2.478 1.944 4.785 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.641 4.619 3.640 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.658 4.384 5.047 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.715 3.142 6.127 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.274 3.645 4.771 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.183 5.478 6.721 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.546 5.202 6.655 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.100 6.141 4.103 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.190 7.375 7.425 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.213 9.065 6.913 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.226 8.311 3.475 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.233 9.590 4.694 1.00 0.00 H new ATOM 509 N CYS A 35 -4.664 2.596 3.754 1.00 0.00 N ATOM 510 CA CYS A 35 -5.926 2.641 3.070 1.00 0.00 C ATOM 511 C CYS A 35 -6.643 3.922 3.430 1.00 0.00 C ATOM 512 O CYS A 35 -6.881 4.205 4.601 1.00 0.00 O ATOM 513 CB CYS A 35 -6.736 1.404 3.450 1.00 0.00 C ATOM 514 SG CYS A 35 -5.771 -0.147 3.272 1.00 0.00 S ATOM 0 H CYS A 35 -4.730 2.452 4.762 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.784 2.634 1.989 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.078 1.500 4.481 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.626 1.349 2.823 1.00 0.00 H new ATOM 519 N ARG A 36 -6.945 4.716 2.432 1.00 0.00 N ATOM 520 CA ARG A 36 -7.602 5.988 2.655 1.00 0.00 C ATOM 521 C ARG A 36 -9.111 5.821 2.717 1.00 0.00 C ATOM 522 O ARG A 36 -9.625 4.722 2.533 1.00 0.00 O ATOM 523 CB ARG A 36 -7.226 6.997 1.570 1.00 0.00 C ATOM 524 CG ARG A 36 -5.770 7.426 1.593 1.00 0.00 C ATOM 525 CD ARG A 36 -5.532 8.651 0.723 1.00 0.00 C ATOM 526 NE ARG A 36 -6.310 9.806 1.184 1.00 0.00 N ATOM 527 CZ ARG A 36 -6.618 10.887 0.460 1.00 0.00 C ATOM 528 NH1 ARG A 36 -6.114 11.048 -0.755 1.00 0.00 N ATOM 529 NH2 ARG A 36 -7.396 11.832 0.980 1.00 0.00 N ATOM 0 H ARG A 36 -6.747 4.506 1.454 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.259 6.371 3.616 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.450 6.564 0.595 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -7.855 7.881 1.679 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.471 7.644 2.618 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.143 6.605 1.245 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.471 8.901 0.730 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.799 8.422 -0.309 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.647 9.782 2.146 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.486 10.344 -1.144 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -6.354 11.875 -1.301 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -7.756 11.731 1.929 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -7.633 12.658 0.430 1.00 0.00 H new ATOM 543 N ASP A 37 -9.819 6.931 2.911 1.00 0.00 N ATOM 544 CA ASP A 37 -11.298 6.940 3.001 1.00 0.00 C ATOM 545 C ASP A 37 -11.920 6.763 1.618 1.00 0.00 C ATOM 546 O ASP A 37 -13.131 6.697 1.461 1.00 0.00 O ATOM 547 CB ASP A 37 -11.809 8.236 3.657 1.00 0.00 C ATOM 548 CG ASP A 37 -11.556 9.480 2.829 1.00 0.00 C ATOM 549 OD1 ASP A 37 -10.386 9.749 2.479 1.00 0.00 O ATOM 550 OD2 ASP A 37 -12.500 10.243 2.568 1.00 0.00 O ATOM 0 H ASP A 37 -9.396 7.854 3.012 1.00 0.00 H new ATOM 0 HA ASP A 37 -11.599 6.102 3.630 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -12.880 8.143 3.838 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -11.330 8.354 4.629 1.00 0.00 H new ATOM 555 N ASP A 38 -11.058 6.699 0.623 1.00 0.00 N ATOM 556 CA ASP A 38 -11.437 6.397 -0.757 1.00 0.00 C ATOM 557 C ASP A 38 -11.490 4.870 -0.919 1.00 0.00 C ATOM 558 O ASP A 38 -11.954 4.344 -1.915 1.00 0.00 O ATOM 559 CB ASP A 38 -10.398 7.012 -1.717 1.00 0.00 C ATOM 560 CG ASP A 38 -10.669 6.742 -3.190 1.00 0.00 C ATOM 561 OD1 ASP A 38 -11.616 7.346 -3.760 1.00 0.00 O ATOM 562 OD2 ASP A 38 -9.928 5.957 -3.804 1.00 0.00 O ATOM 0 H ASP A 38 -10.058 6.857 0.745 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.414 6.820 -0.992 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -10.366 8.090 -1.557 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -9.412 6.623 -1.464 1.00 0.00 H new ATOM 567 N PHE A 39 -10.990 4.187 0.118 1.00 0.00 N ATOM 568 CA PHE A 39 -10.912 2.724 0.234 1.00 0.00 C ATOM 569 C PHE A 39 -9.854 2.106 -0.662 1.00 0.00 C ATOM 570 O PHE A 39 -9.644 0.911 -0.633 1.00 0.00 O ATOM 571 CB PHE A 39 -12.276 2.027 0.059 1.00 0.00 C ATOM 572 CG PHE A 39 -13.273 2.362 1.136 1.00 0.00 C ATOM 573 CD1 PHE A 39 -13.208 1.742 2.369 1.00 0.00 C ATOM 574 CD2 PHE A 39 -14.273 3.287 0.912 1.00 0.00 C ATOM 575 CE1 PHE A 39 -14.122 2.040 3.361 1.00 0.00 C ATOM 576 CE2 PHE A 39 -15.191 3.593 1.897 1.00 0.00 C ATOM 577 CZ PHE A 39 -15.116 2.967 3.125 1.00 0.00 C ATOM 0 H PHE A 39 -10.611 4.661 0.938 1.00 0.00 H new ATOM 0 HA PHE A 39 -10.596 2.545 1.262 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -12.694 2.305 -0.909 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -12.122 0.948 0.042 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -12.433 1.015 2.560 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -14.338 3.778 -0.048 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -14.058 1.548 4.320 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -15.966 4.321 1.707 1.00 0.00 H new ATOM 0 HZ PHE A 39 -15.833 3.202 3.898 1.00 0.00 H new ATOM 587 N ARG A 40 -9.165 2.914 -1.413 1.00 0.00 N ATOM 588 CA ARG A 40 -8.111 2.429 -2.261 1.00 0.00 C ATOM 589 C ARG A 40 -6.769 2.529 -1.522 1.00 0.00 C ATOM 590 O ARG A 40 -6.602 3.369 -0.612 1.00 0.00 O ATOM 591 CB ARG A 40 -8.091 3.208 -3.582 1.00 0.00 C ATOM 592 CG ARG A 40 -6.995 2.821 -4.539 1.00 0.00 C ATOM 593 CD ARG A 40 -7.124 1.407 -5.057 1.00 0.00 C ATOM 594 NE ARG A 40 -5.974 1.082 -5.896 1.00 0.00 N ATOM 595 CZ ARG A 40 -6.030 0.468 -7.089 1.00 0.00 C ATOM 596 NH1 ARG A 40 -7.206 0.109 -7.603 1.00 0.00 N ATOM 597 NH2 ARG A 40 -4.904 0.219 -7.773 1.00 0.00 N ATOM 0 H ARG A 40 -9.315 3.922 -1.457 1.00 0.00 H new ATOM 0 HA ARG A 40 -8.288 1.381 -2.503 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -9.051 3.072 -4.080 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -7.997 4.270 -3.357 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -6.999 3.511 -5.383 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -6.032 2.931 -4.041 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.186 0.708 -4.223 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.045 1.302 -5.630 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.052 1.343 -5.547 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.067 0.300 -7.090 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -7.245 -0.357 -8.509 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -4.001 0.496 -7.387 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -4.950 -0.248 -8.679 1.00 0.00 H new ATOM 611 N CYS A 41 -5.849 1.669 -1.890 1.00 0.00 N ATOM 612 CA CYS A 41 -4.543 1.601 -1.278 1.00 0.00 C ATOM 613 C CYS A 41 -3.579 2.651 -1.764 1.00 0.00 C ATOM 614 O CYS A 41 -3.224 2.699 -2.953 1.00 0.00 O ATOM 615 CB CYS A 41 -3.932 0.235 -1.483 1.00 0.00 C ATOM 616 SG CYS A 41 -4.668 -1.046 -0.471 1.00 0.00 S ATOM 0 H CYS A 41 -5.989 0.986 -2.635 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.711 1.793 -0.218 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.030 -0.043 -2.532 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.865 0.288 -1.266 1.00 0.00 H new ATOM 621 N TRP A 42 -3.162 3.468 -0.842 1.00 0.00 N ATOM 622 CA TRP A 42 -2.122 4.428 -1.039 1.00 0.00 C ATOM 623 C TRP A 42 -0.951 3.945 -0.231 1.00 0.00 C ATOM 624 O TRP A 42 -0.985 3.945 1.003 1.00 0.00 O ATOM 625 CB TRP A 42 -2.545 5.827 -0.587 1.00 0.00 C ATOM 626 CG TRP A 42 -2.964 6.737 -1.696 1.00 0.00 C ATOM 627 CD1 TRP A 42 -2.146 7.547 -2.425 1.00 0.00 C ATOM 628 CD2 TRP A 42 -4.293 6.957 -2.193 1.00 0.00 C ATOM 629 NE1 TRP A 42 -2.881 8.249 -3.347 1.00 0.00 N ATOM 630 CE2 TRP A 42 -4.196 7.906 -3.230 1.00 0.00 C ATOM 631 CE3 TRP A 42 -5.550 6.441 -1.875 1.00 0.00 C ATOM 632 CZ2 TRP A 42 -5.304 8.351 -3.940 1.00 0.00 C ATOM 633 CZ3 TRP A 42 -6.650 6.884 -2.585 1.00 0.00 C ATOM 634 CH2 TRP A 42 -6.520 7.829 -3.606 1.00 0.00 C ATOM 0 H TRP A 42 -3.552 3.483 0.100 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.877 4.514 -2.098 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.370 5.733 0.120 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -1.716 6.288 -0.050 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -1.077 7.625 -2.296 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.503 8.921 -4.015 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -5.661 5.709 -1.089 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -5.207 9.083 -4.728 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -7.628 6.493 -2.346 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -7.400 8.153 -4.142 1.00 0.00 H new ATOM 645 N CYS A 43 0.046 3.509 -0.898 1.00 0.00 N ATOM 646 CA CYS A 43 1.141 2.889 -0.246 1.00 0.00 C ATOM 647 C CYS A 43 2.352 3.795 -0.216 1.00 0.00 C ATOM 648 O CYS A 43 2.678 4.474 -1.207 1.00 0.00 O ATOM 649 CB CYS A 43 1.405 1.525 -0.876 1.00 0.00 C ATOM 650 SG CYS A 43 -0.064 0.428 -0.766 1.00 0.00 S ATOM 0 H CYS A 43 0.131 3.570 -1.913 1.00 0.00 H new ATOM 0 HA CYS A 43 0.894 2.714 0.801 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.684 1.655 -1.922 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.251 1.052 -0.377 1.00 0.00 H new ATOM 655 N THR A 44 2.995 3.808 0.919 1.00 0.00 N ATOM 656 CA THR A 44 4.100 4.661 1.195 1.00 0.00 C ATOM 657 C THR A 44 5.349 4.077 0.545 1.00 0.00 C ATOM 658 O THR A 44 5.688 2.918 0.769 1.00 0.00 O ATOM 659 CB THR A 44 4.313 4.703 2.712 1.00 0.00 C ATOM 660 OG1 THR A 44 3.038 4.839 3.379 1.00 0.00 O ATOM 661 CG2 THR A 44 5.221 5.858 3.101 1.00 0.00 C ATOM 0 H THR A 44 2.749 3.200 1.700 1.00 0.00 H new ATOM 0 HA THR A 44 3.909 5.662 0.808 1.00 0.00 H new ATOM 0 HB THR A 44 4.790 3.772 3.019 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.417 5.329 2.801 1.00 0.00 H new ATOM 0 HG21 THR A 44 5.356 5.866 4.183 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.189 5.739 2.615 1.00 0.00 H new ATOM 0 HG23 THR A 44 4.769 6.798 2.785 1.00 0.00 H new ATOM 669 N LYS A 45 6.016 4.866 -0.228 1.00 0.00 N ATOM 670 CA LYS A 45 7.166 4.437 -0.957 1.00 0.00 C ATOM 671 C LYS A 45 8.353 5.328 -0.650 1.00 0.00 C ATOM 672 O LYS A 45 8.192 6.514 -0.343 1.00 0.00 O ATOM 673 CB LYS A 45 6.838 4.378 -2.459 1.00 0.00 C ATOM 674 CG LYS A 45 6.248 5.657 -3.049 1.00 0.00 C ATOM 675 CD LYS A 45 5.727 5.436 -4.475 1.00 0.00 C ATOM 676 CE LYS A 45 6.837 5.078 -5.451 1.00 0.00 C ATOM 677 NZ LYS A 45 6.329 4.815 -6.813 1.00 0.00 N ATOM 0 H LYS A 45 5.774 5.846 -0.375 1.00 0.00 H new ATOM 0 HA LYS A 45 7.445 3.430 -0.646 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.750 4.133 -3.004 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.136 3.562 -2.629 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.434 6.009 -2.415 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.008 6.439 -3.056 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.983 4.639 -4.467 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.223 6.339 -4.818 1.00 0.00 H new ATOM 0 HE2 LYS A 45 7.561 5.892 -5.488 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.366 4.197 -5.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 7.124 4.576 -7.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.658 4.021 -6.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.847 5.663 -7.174 1.00 0.00 H new ATOM 691 N ASN A 46 9.527 4.751 -0.677 1.00 0.00 N ATOM 692 CA ASN A 46 10.740 5.487 -0.382 1.00 0.00 C ATOM 693 C ASN A 46 11.229 6.184 -1.615 1.00 0.00 C ATOM 694 O ASN A 46 11.441 5.555 -2.654 1.00 0.00 O ATOM 695 CB ASN A 46 11.847 4.577 0.172 1.00 0.00 C ATOM 696 CG ASN A 46 11.489 3.918 1.487 1.00 0.00 C ATOM 697 OD1 ASN A 46 11.677 4.500 2.558 1.00 0.00 O ATOM 698 ND2 ASN A 46 11.022 2.700 1.439 1.00 0.00 N ATOM 0 H ASN A 46 9.674 3.767 -0.901 1.00 0.00 H new ATOM 0 HA ASN A 46 10.498 6.220 0.387 1.00 0.00 H new ATOM 0 HB2 ASN A 46 12.072 3.804 -0.563 1.00 0.00 H new ATOM 0 HB3 ASN A 46 12.756 5.164 0.305 1.00 0.00 H new ATOM 0 HD21 ASN A 46 10.802 2.204 2.303 1.00 0.00 H new ATOM 0 HD22 ASN A 46 10.877 2.245 0.538 1.00 0.00 H new ATOM 705 N CYS A 47 11.386 7.456 -1.525 1.00 0.00 N ATOM 706 CA CYS A 47 11.846 8.238 -2.622 1.00 0.00 C ATOM 707 C CYS A 47 12.871 9.246 -2.132 1.00 0.00 C ATOM 708 O CYS A 47 12.505 10.340 -1.681 1.00 0.00 O ATOM 709 CB CYS A 47 10.656 8.877 -3.371 1.00 0.00 C ATOM 710 SG CYS A 47 9.450 9.734 -2.300 1.00 0.00 S ATOM 711 OXT CYS A 47 14.071 8.911 -2.128 1.00 0.00 O ATOM 0 H CYS A 47 11.197 7.992 -0.678 1.00 0.00 H new ATOM 0 HA CYS A 47 12.349 7.604 -3.352 1.00 0.00 H new ATOM 0 HB2 CYS A 47 11.043 9.588 -4.100 1.00 0.00 H new ATOM 0 HB3 CYS A 47 10.136 8.099 -3.930 1.00 0.00 H new