USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 364 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 CYS SG : rot 141:sc= 0.523 USER MOD Set 1.2: A 8 CYS SG : rot -62:sc= -1.78 USER MOD Set 1.3: A 30 CYS SG : rot 180:sc= -0.55 USER MOD Set 1.4: A 33 CYS SG : rot 84:sc= -1.09 USER MOD Set 2.1: A 22 CYS SG : rot 158:sc= 2.15 USER MOD Set 2.2: A 25 CYS SG : rot -52:sc= -0.158 USER MOD Set 2.3: A 44 CYS SG : rot -125:sc= -0.882 USER MOD Set 2.4: A 47 CYS SG : rot 151:sc= 0.545 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -1.04 X(o=-1,f=-0.71) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -1.78 K(o=-1.8,f=-2.8!) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.311 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.35 X(o=-0.35,f=-0.085) USER MOD Single : A 36 GLN : amide:sc=-0.00285 X(o=-0.0029,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -0.146 K(o=-0.15,f=-2.1!) USER MOD Single : A 41 THR OG1 : rot 100:sc= 0.423 USER MOD Single : A 45 LYS NZ :NH3+ -160:sc= -0.191 (180deg=-0.715) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N ASP A 2 10.058 9.470 10.102 1.00 0.00 N ATOM 13 CA ASP A 2 11.353 9.130 9.524 1.00 0.00 C ATOM 14 C ASP A 2 11.184 8.467 8.161 1.00 0.00 C ATOM 15 O ASP A 2 12.157 8.252 7.439 1.00 0.00 O ATOM 16 CB ASP A 2 12.127 8.203 10.463 1.00 0.00 C ATOM 17 CG ASP A 2 13.154 8.947 11.294 1.00 0.00 C ATOM 18 OD1 ASP A 2 12.807 9.389 12.410 1.00 0.00 O ATOM 19 OD2 ASP A 2 14.304 9.087 10.830 1.00 0.00 O ATOM 0 HA ASP A 2 11.917 10.053 9.391 1.00 0.00 H new ATOM 0 HB2 ASP A 2 11.427 7.695 11.126 1.00 0.00 H new ATOM 0 HB3 ASP A 2 12.627 7.432 9.877 1.00 0.00 H new ATOM 24 N ARG A 3 9.941 8.145 7.816 1.00 0.00 N ATOM 25 CA ARG A 3 9.645 7.505 6.540 1.00 0.00 C ATOM 26 C ARG A 3 9.871 5.998 6.622 1.00 0.00 C ATOM 27 O ARG A 3 10.768 5.457 5.974 1.00 0.00 O ATOM 28 CB ARG A 3 10.512 8.102 5.431 1.00 0.00 C ATOM 29 CG ARG A 3 10.730 9.600 5.569 1.00 0.00 C ATOM 30 CD ARG A 3 10.100 10.363 4.415 1.00 0.00 C ATOM 31 NE ARG A 3 9.562 11.653 4.840 1.00 0.00 N ATOM 32 CZ ARG A 3 8.674 12.347 4.137 1.00 0.00 C ATOM 33 NH1 ARG A 3 8.225 11.877 2.982 1.00 0.00 N ATOM 34 NH2 ARG A 3 8.232 13.513 4.590 1.00 0.00 N ATOM 0 H ARG A 3 9.124 8.317 8.402 1.00 0.00 H new ATOM 0 HA ARG A 3 8.596 7.686 6.307 1.00 0.00 H new ATOM 0 HB2 ARG A 3 11.480 7.601 5.429 1.00 0.00 H new ATOM 0 HB3 ARG A 3 10.045 7.898 4.467 1.00 0.00 H new ATOM 0 HG2 ARG A 3 10.304 9.946 6.511 1.00 0.00 H new ATOM 0 HG3 ARG A 3 11.799 9.811 5.606 1.00 0.00 H new ATOM 0 HD2 ARG A 3 10.845 10.520 3.635 1.00 0.00 H new ATOM 0 HD3 ARG A 3 9.302 9.764 3.977 1.00 0.00 H new ATOM 0 HE ARG A 3 9.886 12.042 5.725 1.00 0.00 H new ATOM 0 HH11 ARG A 3 8.561 10.980 2.631 1.00 0.00 H new ATOM 0 HH12 ARG A 3 7.543 12.412 2.444 1.00 0.00 H new ATOM 0 HH21 ARG A 3 8.574 13.878 5.479 1.00 0.00 H new ATOM 0 HH22 ARG A 3 7.550 14.045 4.049 1.00 0.00 H new ATOM 48 N THR A 4 9.053 5.324 7.424 1.00 0.00 N ATOM 49 CA THR A 4 9.165 3.881 7.592 1.00 0.00 C ATOM 50 C THR A 4 7.913 3.170 7.091 1.00 0.00 C ATOM 51 O THR A 4 6.795 3.652 7.279 1.00 0.00 O ATOM 52 CB THR A 4 9.399 3.504 9.068 1.00 0.00 C ATOM 53 OG1 THR A 4 9.586 4.688 9.852 1.00 0.00 O ATOM 54 CG2 THR A 4 10.612 2.599 9.209 1.00 0.00 C ATOM 0 H THR A 4 8.305 5.755 7.968 1.00 0.00 H new ATOM 0 HA THR A 4 10.023 3.560 7.001 1.00 0.00 H new ATOM 0 HB THR A 4 8.521 2.966 9.427 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.732 4.440 10.789 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.757 2.346 10.259 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.454 1.686 8.635 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.496 3.115 8.834 1.00 0.00 H new ATOM 62 N CYS A 5 8.107 2.021 6.452 1.00 0.00 N ATOM 63 CA CYS A 5 6.993 1.243 5.923 1.00 0.00 C ATOM 64 C CYS A 5 5.845 1.185 6.925 1.00 0.00 C ATOM 65 O CYS A 5 6.057 1.270 8.134 1.00 0.00 O ATOM 66 CB CYS A 5 7.454 -0.175 5.578 1.00 0.00 C ATOM 67 SG CYS A 5 6.308 -1.085 4.491 1.00 0.00 S ATOM 0 H CYS A 5 9.025 1.608 6.288 1.00 0.00 H new ATOM 0 HA CYS A 5 6.637 1.734 5.017 1.00 0.00 H new ATOM 0 HB2 CYS A 5 8.430 -0.121 5.096 1.00 0.00 H new ATOM 0 HB3 CYS A 5 7.586 -0.738 6.502 1.00 0.00 H new ATOM 0 HG CYS A 5 6.988 -1.783 3.630 1.00 0.00 H new ATOM 72 N ALA A 6 4.627 1.042 6.412 1.00 0.00 N ATOM 73 CA ALA A 6 3.444 0.972 7.262 1.00 0.00 C ATOM 74 C ALA A 6 2.975 -0.469 7.432 1.00 0.00 C ATOM 75 O ALA A 6 1.935 -0.726 8.039 1.00 0.00 O ATOM 76 CB ALA A 6 2.327 1.828 6.684 1.00 0.00 C ATOM 0 H ALA A 6 4.434 0.972 5.413 1.00 0.00 H new ATOM 0 HA ALA A 6 3.710 1.358 8.246 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.450 1.766 7.329 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.658 2.864 6.621 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.071 1.468 5.688 1.00 0.00 H new ATOM 82 N ARG A 7 3.747 -1.406 6.891 1.00 0.00 N ATOM 83 CA ARG A 7 3.408 -2.821 6.980 1.00 0.00 C ATOM 84 C ARG A 7 4.542 -3.611 7.629 1.00 0.00 C ATOM 85 O ARG A 7 4.303 -4.542 8.398 1.00 0.00 O ATOM 86 CB ARG A 7 3.111 -3.386 5.590 1.00 0.00 C ATOM 87 CG ARG A 7 2.284 -2.453 4.719 1.00 0.00 C ATOM 88 CD ARG A 7 1.022 -1.995 5.433 1.00 0.00 C ATOM 89 NE ARG A 7 0.533 -2.998 6.376 1.00 0.00 N ATOM 90 CZ ARG A 7 -0.225 -2.709 7.428 1.00 0.00 C ATOM 91 NH1 ARG A 7 -0.579 -1.454 7.669 1.00 0.00 N ATOM 92 NH2 ARG A 7 -0.632 -3.676 8.240 1.00 0.00 N ATOM 0 H ARG A 7 4.612 -1.210 6.386 1.00 0.00 H new ATOM 0 HA ARG A 7 2.517 -2.917 7.601 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.053 -3.601 5.085 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.583 -4.333 5.697 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.883 -1.585 4.444 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.015 -2.961 3.793 1.00 0.00 H new ATOM 0 HD2 ARG A 7 1.223 -1.065 5.965 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.247 -1.780 4.697 1.00 0.00 H new ATOM 0 HE ARG A 7 0.787 -3.973 6.218 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.269 -0.708 7.046 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.161 -1.235 8.477 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.363 -4.643 8.057 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -1.214 -3.453 9.047 1.00 0.00 H new ATOM 106 N CYS A 8 5.776 -3.232 7.314 1.00 0.00 N ATOM 107 CA CYS A 8 6.947 -3.904 7.864 1.00 0.00 C ATOM 108 C CYS A 8 7.755 -2.956 8.744 1.00 0.00 C ATOM 109 O CYS A 8 8.647 -3.382 9.477 1.00 0.00 O ATOM 110 CB CYS A 8 7.827 -4.447 6.736 1.00 0.00 C ATOM 111 SG CYS A 8 8.569 -3.155 5.687 1.00 0.00 S ATOM 0 H CYS A 8 5.991 -2.462 6.680 1.00 0.00 H new ATOM 0 HA CYS A 8 6.602 -4.736 8.478 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.624 -5.051 7.170 1.00 0.00 H new ATOM 0 HB3 CYS A 8 7.230 -5.110 6.110 1.00 0.00 H new ATOM 0 HG CYS A 8 7.627 -2.473 5.106 1.00 0.00 H new ATOM 116 N GLN A 9 7.436 -1.668 8.665 1.00 0.00 N ATOM 117 CA GLN A 9 8.133 -0.659 9.454 1.00 0.00 C ATOM 118 C GLN A 9 9.628 -0.670 9.153 1.00 0.00 C ATOM 119 O GLN A 9 10.449 -0.850 10.053 1.00 0.00 O ATOM 120 CB GLN A 9 7.898 -0.895 10.947 1.00 0.00 C ATOM 121 CG GLN A 9 6.667 -0.188 11.488 1.00 0.00 C ATOM 122 CD GLN A 9 5.405 -0.550 10.731 1.00 0.00 C ATOM 123 OE1 GLN A 9 4.596 0.316 10.399 1.00 0.00 O ATOM 124 NE2 GLN A 9 5.230 -1.837 10.453 1.00 0.00 N ATOM 0 H GLN A 9 6.700 -1.299 8.063 1.00 0.00 H new ATOM 0 HA GLN A 9 7.734 0.318 9.182 1.00 0.00 H new ATOM 0 HB2 GLN A 9 7.800 -1.966 11.126 1.00 0.00 H new ATOM 0 HB3 GLN A 9 8.774 -0.558 11.502 1.00 0.00 H new ATOM 0 HG2 GLN A 9 6.540 -0.442 12.540 1.00 0.00 H new ATOM 0 HG3 GLN A 9 6.820 0.890 11.437 1.00 0.00 H new ATOM 0 HE21 GLN A 9 5.926 -2.522 10.747 1.00 0.00 H new ATOM 0 HE22 GLN A 9 4.399 -2.141 9.945 1.00 0.00 H new ATOM 133 N GLU A 10 9.974 -0.479 7.885 1.00 0.00 N ATOM 134 CA GLU A 10 11.371 -0.469 7.468 1.00 0.00 C ATOM 135 C GLU A 10 11.750 0.881 6.867 1.00 0.00 C ATOM 136 O GLU A 10 10.899 1.602 6.347 1.00 0.00 O ATOM 137 CB GLU A 10 11.631 -1.582 6.450 1.00 0.00 C ATOM 138 CG GLU A 10 11.961 -2.923 7.086 1.00 0.00 C ATOM 139 CD GLU A 10 12.106 -4.033 6.063 1.00 0.00 C ATOM 140 OE1 GLU A 10 13.116 -4.035 5.329 1.00 0.00 O ATOM 141 OE2 GLU A 10 11.210 -4.901 5.997 1.00 0.00 O ATOM 0 H GLU A 10 9.307 -0.329 7.128 1.00 0.00 H new ATOM 0 HA GLU A 10 11.987 -0.641 8.350 1.00 0.00 H new ATOM 0 HB2 GLU A 10 10.751 -1.696 5.816 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.455 -1.284 5.801 1.00 0.00 H new ATOM 0 HG2 GLU A 10 12.887 -2.834 7.654 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.177 -3.188 7.795 1.00 0.00 H new ATOM 148 N SER A 11 13.034 1.217 6.943 1.00 0.00 N ATOM 149 CA SER A 11 13.527 2.482 6.411 1.00 0.00 C ATOM 150 C SER A 11 13.240 2.593 4.917 1.00 0.00 C ATOM 151 O SER A 11 13.410 1.629 4.168 1.00 0.00 O ATOM 152 CB SER A 11 15.029 2.617 6.666 1.00 0.00 C ATOM 153 OG SER A 11 15.526 3.839 6.150 1.00 0.00 O ATOM 0 H SER A 11 13.752 0.630 7.368 1.00 0.00 H new ATOM 0 HA SER A 11 13.005 3.290 6.923 1.00 0.00 H new ATOM 0 HB2 SER A 11 15.225 2.564 7.737 1.00 0.00 H new ATOM 0 HB3 SER A 11 15.556 1.782 6.204 1.00 0.00 H new ATOM 0 HG SER A 11 16.488 3.902 6.327 1.00 0.00 H new ATOM 159 N LEU A 12 12.805 3.772 4.489 1.00 0.00 N ATOM 160 CA LEU A 12 12.494 4.010 3.084 1.00 0.00 C ATOM 161 C LEU A 12 13.620 4.781 2.400 1.00 0.00 C ATOM 162 O LEU A 12 13.399 5.467 1.403 1.00 0.00 O ATOM 163 CB LEU A 12 11.180 4.782 2.956 1.00 0.00 C ATOM 164 CG LEU A 12 9.901 3.964 3.137 1.00 0.00 C ATOM 165 CD1 LEU A 12 9.501 3.301 1.829 1.00 0.00 C ATOM 166 CD2 LEU A 12 10.085 2.922 4.231 1.00 0.00 C ATOM 0 H LEU A 12 12.659 4.579 5.095 1.00 0.00 H new ATOM 0 HA LEU A 12 12.389 3.043 2.591 1.00 0.00 H new ATOM 0 HB2 LEU A 12 11.181 5.586 3.692 1.00 0.00 H new ATOM 0 HB3 LEU A 12 11.152 5.251 1.972 1.00 0.00 H new ATOM 0 HG LEU A 12 9.100 4.640 3.437 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.589 2.723 1.978 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.327 4.066 1.072 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.300 2.638 1.498 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.165 2.349 4.346 1.00 0.00 H new ATOM 0 HD22 LEU A 12 10.899 2.250 3.960 1.00 0.00 H new ATOM 0 HD23 LEU A 12 10.323 3.420 5.171 1.00 0.00 H new ATOM 178 N GLY A 13 14.827 4.661 2.944 1.00 0.00 N ATOM 179 CA GLY A 13 15.970 5.350 2.372 1.00 0.00 C ATOM 180 C GLY A 13 16.023 5.229 0.862 1.00 0.00 C ATOM 181 O GLY A 13 15.375 5.995 0.148 1.00 0.00 O ATOM 0 H GLY A 13 15.034 4.100 3.770 1.00 0.00 H new ATOM 0 HA2 GLY A 13 15.931 6.404 2.648 1.00 0.00 H new ATOM 0 HA3 GLY A 13 16.887 4.943 2.799 1.00 0.00 H new ATOM 185 N ARG A 14 16.799 4.266 0.375 1.00 0.00 N ATOM 186 CA ARG A 14 16.937 4.050 -1.061 1.00 0.00 C ATOM 187 C ARG A 14 15.710 3.340 -1.625 1.00 0.00 C ATOM 188 O ARG A 14 15.829 2.351 -2.349 1.00 0.00 O ATOM 189 CB ARG A 14 18.194 3.230 -1.356 1.00 0.00 C ATOM 190 CG ARG A 14 19.393 3.627 -0.510 1.00 0.00 C ATOM 191 CD ARG A 14 20.643 3.797 -1.360 1.00 0.00 C ATOM 192 NE ARG A 14 21.438 2.572 -1.415 1.00 0.00 N ATOM 193 CZ ARG A 14 22.343 2.325 -2.356 1.00 0.00 C ATOM 194 NH1 ARG A 14 22.568 3.213 -3.313 1.00 0.00 N ATOM 195 NH2 ARG A 14 23.026 1.188 -2.338 1.00 0.00 N ATOM 0 H ARG A 14 17.341 3.624 0.953 1.00 0.00 H new ATOM 0 HA ARG A 14 17.025 5.024 -1.542 1.00 0.00 H new ATOM 0 HB2 ARG A 14 17.976 2.175 -1.190 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.451 3.341 -2.410 1.00 0.00 H new ATOM 0 HG2 ARG A 14 19.178 4.559 0.013 1.00 0.00 H new ATOM 0 HG3 ARG A 14 19.570 2.867 0.251 1.00 0.00 H new ATOM 0 HD2 ARG A 14 20.357 4.090 -2.370 1.00 0.00 H new ATOM 0 HD3 ARG A 14 21.251 4.606 -0.954 1.00 0.00 H new ATOM 0 HE ARG A 14 21.290 1.868 -0.692 1.00 0.00 H new ATOM 0 HH11 ARG A 14 22.046 4.089 -3.329 1.00 0.00 H new ATOM 0 HH12 ARG A 14 23.263 3.021 -4.034 1.00 0.00 H new ATOM 0 HH21 ARG A 14 22.857 0.503 -1.602 1.00 0.00 H new ATOM 0 HH22 ARG A 14 23.721 0.999 -3.061 1.00 0.00 H new ATOM 209 N LEU A 15 14.531 3.850 -1.287 1.00 0.00 N ATOM 210 CA LEU A 15 13.281 3.266 -1.759 1.00 0.00 C ATOM 211 C LEU A 15 12.411 4.316 -2.441 1.00 0.00 C ATOM 212 O LEU A 15 11.619 4.000 -3.328 1.00 0.00 O ATOM 213 CB LEU A 15 12.518 2.634 -0.592 1.00 0.00 C ATOM 214 CG LEU A 15 12.701 1.128 -0.408 1.00 0.00 C ATOM 215 CD1 LEU A 15 11.699 0.588 0.601 1.00 0.00 C ATOM 216 CD2 LEU A 15 12.562 0.406 -1.740 1.00 0.00 C ATOM 0 H LEU A 15 14.415 4.667 -0.688 1.00 0.00 H new ATOM 0 HA LEU A 15 13.523 2.493 -2.489 1.00 0.00 H new ATOM 0 HB2 LEU A 15 12.824 3.132 0.328 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.456 2.837 -0.726 1.00 0.00 H new ATOM 0 HG LEU A 15 13.705 0.948 -0.024 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.844 -0.486 0.719 1.00 0.00 H new ATOM 0 HD12 LEU A 15 11.847 1.082 1.561 1.00 0.00 H new ATOM 0 HD13 LEU A 15 10.686 0.780 0.247 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.695 -0.665 -1.589 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.571 0.593 -2.154 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.320 0.772 -2.433 1.00 0.00 H new ATOM 228 N SER A 16 12.566 5.568 -2.022 1.00 0.00 N ATOM 229 CA SER A 16 11.793 6.667 -2.591 1.00 0.00 C ATOM 230 C SER A 16 10.406 6.738 -1.961 1.00 0.00 C ATOM 231 O SER A 16 9.416 6.270 -2.524 1.00 0.00 O ATOM 232 CB SER A 16 11.671 6.499 -4.106 1.00 0.00 C ATOM 233 OG SER A 16 11.489 7.752 -4.745 1.00 0.00 O ATOM 0 H SER A 16 13.220 5.847 -1.290 1.00 0.00 H new ATOM 0 HA SER A 16 12.317 7.598 -2.377 1.00 0.00 H new ATOM 0 HB2 SER A 16 12.567 6.016 -4.495 1.00 0.00 H new ATOM 0 HB3 SER A 16 10.830 5.844 -4.336 1.00 0.00 H new ATOM 0 HG SER A 16 11.415 7.618 -5.713 1.00 0.00 H new ATOM 239 N PRO A 17 10.330 7.339 -0.765 1.00 0.00 N ATOM 240 CA PRO A 17 9.069 7.486 -0.031 1.00 0.00 C ATOM 241 C PRO A 17 8.123 8.479 -0.698 1.00 0.00 C ATOM 242 O PRO A 17 7.007 8.702 -0.229 1.00 0.00 O ATOM 243 CB PRO A 17 9.513 8.008 1.337 1.00 0.00 C ATOM 244 CG PRO A 17 10.814 8.687 1.080 1.00 0.00 C ATOM 245 CD PRO A 17 11.469 7.919 -0.035 1.00 0.00 C ATOM 0 HA PRO A 17 8.513 6.550 0.015 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.781 8.700 1.753 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.626 7.194 2.053 1.00 0.00 H new ATOM 0 HG2 PRO A 17 10.661 9.729 0.799 1.00 0.00 H new ATOM 0 HG3 PRO A 17 11.438 8.686 1.974 1.00 0.00 H new ATOM 0 HD2 PRO A 17 12.067 8.569 -0.674 1.00 0.00 H new ATOM 0 HD3 PRO A 17 12.137 7.147 0.347 1.00 0.00 H new ATOM 253 N LYS A 18 8.577 9.075 -1.797 1.00 0.00 N ATOM 254 CA LYS A 18 7.771 10.043 -2.531 1.00 0.00 C ATOM 255 C LYS A 18 6.766 9.340 -3.437 1.00 0.00 C ATOM 256 O LYS A 18 5.681 9.859 -3.699 1.00 0.00 O ATOM 257 CB LYS A 18 8.671 10.959 -3.363 1.00 0.00 C ATOM 258 CG LYS A 18 9.803 11.587 -2.568 1.00 0.00 C ATOM 259 CD LYS A 18 10.186 12.948 -3.123 1.00 0.00 C ATOM 260 CE LYS A 18 11.536 13.406 -2.593 1.00 0.00 C ATOM 261 NZ LYS A 18 12.541 13.550 -3.683 1.00 0.00 N ATOM 0 H LYS A 18 9.499 8.904 -2.198 1.00 0.00 H new ATOM 0 HA LYS A 18 7.221 10.644 -1.807 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.093 10.387 -4.189 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.063 11.751 -3.801 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.503 11.690 -1.525 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.671 10.928 -2.587 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.218 12.902 -4.212 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.422 13.679 -2.857 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.419 14.360 -2.078 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.899 12.689 -1.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 13.447 13.864 -3.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.672 12.634 -4.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 12.207 14.253 -4.373 1.00 0.00 H new ATOM 275 N THR A 19 7.135 8.154 -3.913 1.00 0.00 N ATOM 276 CA THR A 19 6.265 7.379 -4.790 1.00 0.00 C ATOM 277 C THR A 19 5.953 6.014 -4.188 1.00 0.00 C ATOM 278 O THR A 19 5.440 5.127 -4.869 1.00 0.00 O ATOM 279 CB THR A 19 6.899 7.182 -6.179 1.00 0.00 C ATOM 280 OG1 THR A 19 7.670 5.975 -6.200 1.00 0.00 O ATOM 281 CG2 THR A 19 7.788 8.362 -6.540 1.00 0.00 C ATOM 0 H THR A 19 8.030 7.710 -3.706 1.00 0.00 H new ATOM 0 HA THR A 19 5.340 7.945 -4.898 1.00 0.00 H new ATOM 0 HB THR A 19 6.096 7.113 -6.913 1.00 0.00 H new ATOM 0 HG1 THR A 19 8.068 5.857 -7.088 1.00 0.00 H new ATOM 0 HG21 THR A 19 8.225 8.200 -7.525 1.00 0.00 H new ATOM 0 HG22 THR A 19 7.193 9.275 -6.552 1.00 0.00 H new ATOM 0 HG23 THR A 19 8.584 8.457 -5.801 1.00 0.00 H new ATOM 289 N ASN A 20 6.267 5.851 -2.907 1.00 0.00 N ATOM 290 CA ASN A 20 6.019 4.593 -2.213 1.00 0.00 C ATOM 291 C ASN A 20 4.885 4.742 -1.203 1.00 0.00 C ATOM 292 O ASN A 20 4.764 3.952 -0.266 1.00 0.00 O ATOM 293 CB ASN A 20 7.289 4.119 -1.503 1.00 0.00 C ATOM 294 CG ASN A 20 8.239 3.399 -2.440 1.00 0.00 C ATOM 295 OD1 ASN A 20 7.830 2.876 -3.477 1.00 0.00 O ATOM 296 ND2 ASN A 20 9.517 3.366 -2.077 1.00 0.00 N ATOM 0 H ASN A 20 6.694 6.575 -2.329 1.00 0.00 H new ATOM 0 HA ASN A 20 5.726 3.850 -2.955 1.00 0.00 H new ATOM 0 HB2 ASN A 20 7.798 4.977 -1.062 1.00 0.00 H new ATOM 0 HB3 ASN A 20 7.017 3.454 -0.683 1.00 0.00 H new ATOM 0 HD21 ASN A 20 10.203 2.894 -2.667 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.812 3.813 -1.209 1.00 0.00 H new ATOM 303 N THR A 21 4.054 5.762 -1.400 1.00 0.00 N ATOM 304 CA THR A 21 2.930 6.015 -0.508 1.00 0.00 C ATOM 305 C THR A 21 1.633 5.466 -1.089 1.00 0.00 C ATOM 306 O THR A 21 1.155 5.937 -2.121 1.00 0.00 O ATOM 307 CB THR A 21 2.761 7.521 -0.232 1.00 0.00 C ATOM 308 OG1 THR A 21 4.003 8.082 0.203 1.00 0.00 O ATOM 309 CG2 THR A 21 1.692 7.761 0.823 1.00 0.00 C ATOM 0 H THR A 21 4.139 6.426 -2.170 1.00 0.00 H new ATOM 0 HA THR A 21 3.148 5.504 0.430 1.00 0.00 H new ATOM 0 HB THR A 21 2.450 8.005 -1.158 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.887 9.040 0.375 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.590 8.832 1.001 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.740 7.359 0.475 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.978 7.264 1.750 1.00 0.00 H new ATOM 317 N CYS A 22 1.066 4.469 -0.419 1.00 0.00 N ATOM 318 CA CYS A 22 -0.178 3.855 -0.869 1.00 0.00 C ATOM 319 C CYS A 22 -1.226 4.919 -1.184 1.00 0.00 C ATOM 320 O CYS A 22 -1.446 5.841 -0.398 1.00 0.00 O ATOM 321 CB CYS A 22 -0.714 2.898 0.198 1.00 0.00 C ATOM 322 SG CYS A 22 -2.152 1.916 -0.338 1.00 0.00 S ATOM 0 H CYS A 22 1.448 4.069 0.438 1.00 0.00 H new ATOM 0 HA CYS A 22 0.032 3.294 -1.780 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.085 2.219 0.496 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.990 3.474 1.082 1.00 0.00 H new ATOM 0 HG CYS A 22 -2.242 0.844 0.392 1.00 0.00 H new ATOM 327 N ARG A 23 -1.870 4.782 -2.339 1.00 0.00 N ATOM 328 CA ARG A 23 -2.894 5.732 -2.760 1.00 0.00 C ATOM 329 C ARG A 23 -4.250 5.368 -2.163 1.00 0.00 C ATOM 330 O ARG A 23 -5.274 5.945 -2.526 1.00 0.00 O ATOM 331 CB ARG A 23 -2.988 5.769 -4.287 1.00 0.00 C ATOM 332 CG ARG A 23 -1.768 5.194 -4.986 1.00 0.00 C ATOM 333 CD ARG A 23 -1.504 5.895 -6.310 1.00 0.00 C ATOM 334 NE ARG A 23 -0.852 7.188 -6.124 1.00 0.00 N ATOM 335 CZ ARG A 23 -0.778 8.117 -7.072 1.00 0.00 C ATOM 336 NH1 ARG A 23 -1.312 7.895 -8.264 1.00 0.00 N ATOM 337 NH2 ARG A 23 -0.169 9.270 -6.826 1.00 0.00 N ATOM 0 H ARG A 23 -1.701 4.023 -2.999 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.611 6.720 -2.397 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.872 5.214 -4.602 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.128 6.801 -4.609 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.896 5.294 -4.340 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.915 4.128 -5.160 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.878 5.260 -6.938 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.446 6.037 -6.839 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.430 7.389 -5.217 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.781 7.010 -8.456 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.254 8.609 -8.990 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.243 9.444 -5.909 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.113 9.982 -7.554 1.00 0.00 H new ATOM 351 N GLY A 24 -4.249 4.404 -1.247 1.00 0.00 N ATOM 352 CA GLY A 24 -5.485 3.979 -0.616 1.00 0.00 C ATOM 353 C GLY A 24 -5.577 4.416 0.832 1.00 0.00 C ATOM 354 O GLY A 24 -6.621 4.890 1.281 1.00 0.00 O ATOM 0 H GLY A 24 -3.414 3.910 -0.931 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.331 4.387 -1.170 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.562 2.893 -0.670 1.00 0.00 H new ATOM 358 N CYS A 25 -4.481 4.256 1.567 1.00 0.00 N ATOM 359 CA CYS A 25 -4.441 4.635 2.975 1.00 0.00 C ATOM 360 C CYS A 25 -3.567 5.868 3.182 1.00 0.00 C ATOM 361 O CYS A 25 -3.697 6.574 4.182 1.00 0.00 O ATOM 362 CB CYS A 25 -3.916 3.476 3.823 1.00 0.00 C ATOM 363 SG CYS A 25 -2.420 2.681 3.151 1.00 0.00 S ATOM 0 H CYS A 25 -3.608 3.866 1.211 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.457 4.874 3.289 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.700 3.843 4.826 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.701 2.726 3.920 1.00 0.00 H new ATOM 0 HG CYS A 25 -2.624 2.352 1.910 1.00 0.00 H new ATOM 368 N ASN A 26 -2.676 6.121 2.228 1.00 0.00 N ATOM 369 CA ASN A 26 -1.779 7.269 2.306 1.00 0.00 C ATOM 370 C ASN A 26 -0.564 6.952 3.172 1.00 0.00 C ATOM 371 O ASN A 26 0.203 7.845 3.534 1.00 0.00 O ATOM 372 CB ASN A 26 -2.519 8.484 2.869 1.00 0.00 C ATOM 373 CG ASN A 26 -2.132 9.773 2.169 1.00 0.00 C ATOM 374 OD1 ASN A 26 -1.180 10.445 2.565 1.00 0.00 O ATOM 375 ND2 ASN A 26 -2.870 10.122 1.123 1.00 0.00 N ATOM 0 H ASN A 26 -2.556 5.547 1.393 1.00 0.00 H new ATOM 0 HA ASN A 26 -1.434 7.498 1.298 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -3.593 8.329 2.771 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.306 8.574 3.934 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -2.657 10.978 0.612 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.650 9.534 0.830 1.00 0.00 H new ATOM 382 N HIS A 27 -0.395 5.675 3.501 1.00 0.00 N ATOM 383 CA HIS A 27 0.728 5.240 4.324 1.00 0.00 C ATOM 384 C HIS A 27 1.893 4.779 3.453 1.00 0.00 C ATOM 385 O HIS A 27 1.706 4.403 2.296 1.00 0.00 O ATOM 386 CB HIS A 27 0.295 4.108 5.257 1.00 0.00 C ATOM 387 CG HIS A 27 -0.786 4.504 6.215 1.00 0.00 C ATOM 388 ND1 HIS A 27 -0.889 5.769 6.755 1.00 0.00 N ATOM 389 CD2 HIS A 27 -1.817 3.793 6.729 1.00 0.00 C ATOM 390 CE1 HIS A 27 -1.934 5.819 7.561 1.00 0.00 C ATOM 391 NE2 HIS A 27 -2.515 4.632 7.562 1.00 0.00 N ATOM 0 H HIS A 27 -1.021 4.924 3.210 1.00 0.00 H new ATOM 0 HA HIS A 27 1.058 6.089 4.923 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.052 3.266 4.658 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.161 3.762 5.821 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.048 2.758 6.522 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.258 6.682 8.123 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -3.347 4.380 8.095 1.00 0.00 H new ATOM 399 N LEU A 28 3.096 4.812 4.018 1.00 0.00 N ATOM 400 CA LEU A 28 4.292 4.398 3.293 1.00 0.00 C ATOM 401 C LEU A 28 4.373 2.878 3.199 1.00 0.00 C ATOM 402 O LEU A 28 4.082 2.170 4.162 1.00 0.00 O ATOM 403 CB LEU A 28 5.544 4.946 3.981 1.00 0.00 C ATOM 404 CG LEU A 28 5.784 6.449 3.837 1.00 0.00 C ATOM 405 CD1 LEU A 28 7.136 6.831 4.421 1.00 0.00 C ATOM 406 CD2 LEU A 28 5.694 6.868 2.377 1.00 0.00 C ATOM 0 H LEU A 28 3.268 5.121 4.975 1.00 0.00 H new ATOM 0 HA LEU A 28 4.233 4.803 2.283 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.485 4.708 5.043 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.412 4.420 3.584 1.00 0.00 H new ATOM 0 HG LEU A 28 5.008 6.976 4.393 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.290 7.904 4.310 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.163 6.568 5.478 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.925 6.295 3.894 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.868 7.941 2.295 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.447 6.333 1.798 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.703 6.630 1.991 1.00 0.00 H new ATOM 418 N VAL A 29 4.774 2.383 2.031 1.00 0.00 N ATOM 419 CA VAL A 29 4.896 0.947 1.812 1.00 0.00 C ATOM 420 C VAL A 29 6.022 0.634 0.833 1.00 0.00 C ATOM 421 O VAL A 29 5.929 0.944 -0.356 1.00 0.00 O ATOM 422 CB VAL A 29 3.583 0.346 1.277 1.00 0.00 C ATOM 423 CG1 VAL A 29 3.029 -0.680 2.253 1.00 0.00 C ATOM 424 CG2 VAL A 29 2.566 1.444 1.009 1.00 0.00 C ATOM 0 H VAL A 29 5.019 2.955 1.223 1.00 0.00 H new ATOM 0 HA VAL A 29 5.124 0.498 2.779 1.00 0.00 H new ATOM 0 HB VAL A 29 3.792 -0.161 0.335 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.101 -1.094 1.858 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.755 -1.482 2.389 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.833 -0.201 3.212 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.644 1.002 0.631 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.358 1.981 1.934 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.966 2.137 0.269 1.00 0.00 H new ATOM 434 N CYS A 30 7.086 0.020 1.338 1.00 0.00 N ATOM 435 CA CYS A 30 8.231 -0.334 0.509 1.00 0.00 C ATOM 436 C CYS A 30 7.782 -1.056 -0.758 1.00 0.00 C ATOM 437 O CYS A 30 6.590 -1.280 -0.968 1.00 0.00 O ATOM 438 CB CYS A 30 9.204 -1.216 1.295 1.00 0.00 C ATOM 439 SG CYS A 30 8.548 -2.869 1.697 1.00 0.00 S ATOM 0 H CYS A 30 7.179 -0.243 2.319 1.00 0.00 H new ATOM 0 HA CYS A 30 8.738 0.587 0.221 1.00 0.00 H new ATOM 0 HB2 CYS A 30 10.121 -1.331 0.718 1.00 0.00 H new ATOM 0 HB3 CYS A 30 9.472 -0.708 2.221 1.00 0.00 H new ATOM 0 HG CYS A 30 9.442 -3.541 2.359 1.00 0.00 H new ATOM 444 N ARG A 31 8.746 -1.418 -1.599 1.00 0.00 N ATOM 445 CA ARG A 31 8.450 -2.114 -2.846 1.00 0.00 C ATOM 446 C ARG A 31 8.304 -3.614 -2.610 1.00 0.00 C ATOM 447 O ARG A 31 8.457 -4.415 -3.532 1.00 0.00 O ATOM 448 CB ARG A 31 9.552 -1.852 -3.874 1.00 0.00 C ATOM 449 CG ARG A 31 10.869 -2.534 -3.542 1.00 0.00 C ATOM 450 CD ARG A 31 11.677 -2.828 -4.797 1.00 0.00 C ATOM 451 NE ARG A 31 12.869 -3.620 -4.507 1.00 0.00 N ATOM 452 CZ ARG A 31 13.958 -3.127 -3.929 1.00 0.00 C ATOM 453 NH1 ARG A 31 14.004 -1.849 -3.579 1.00 0.00 N ATOM 454 NH2 ARG A 31 15.002 -3.912 -3.698 1.00 0.00 N ATOM 0 H ARG A 31 9.738 -1.241 -1.440 1.00 0.00 H new ATOM 0 HA ARG A 31 7.505 -1.732 -3.232 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.213 -2.192 -4.852 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.718 -0.777 -3.950 1.00 0.00 H new ATOM 0 HG2 ARG A 31 11.451 -1.899 -2.874 1.00 0.00 H new ATOM 0 HG3 ARG A 31 10.674 -3.464 -3.008 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.053 -3.362 -5.513 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.971 -1.890 -5.267 1.00 0.00 H new ATOM 0 HE ARG A 31 12.865 -4.607 -4.763 1.00 0.00 H new ATOM 0 HH11 ARG A 31 13.202 -1.243 -3.754 1.00 0.00 H new ATOM 0 HH12 ARG A 31 14.841 -1.472 -3.135 1.00 0.00 H new ATOM 0 HH21 ARG A 31 14.969 -4.896 -3.965 1.00 0.00 H new ATOM 0 HH22 ARG A 31 15.838 -3.532 -3.254 1.00 0.00 H new ATOM 468 N ASP A 32 8.010 -3.987 -1.370 1.00 0.00 N ATOM 469 CA ASP A 32 7.844 -5.391 -1.012 1.00 0.00 C ATOM 470 C ASP A 32 6.516 -5.616 -0.296 1.00 0.00 C ATOM 471 O ASP A 32 6.117 -6.754 -0.047 1.00 0.00 O ATOM 472 CB ASP A 32 9.000 -5.853 -0.124 1.00 0.00 C ATOM 473 CG ASP A 32 8.922 -7.332 0.204 1.00 0.00 C ATOM 474 OD1 ASP A 32 8.932 -7.674 1.405 1.00 0.00 O ATOM 475 OD2 ASP A 32 8.850 -8.146 -0.739 1.00 0.00 O ATOM 0 H ASP A 32 7.882 -3.336 -0.595 1.00 0.00 H new ATOM 0 HA ASP A 32 7.845 -5.977 -1.931 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.945 -5.644 -0.625 1.00 0.00 H new ATOM 0 HB3 ASP A 32 8.996 -5.278 0.802 1.00 0.00 H new ATOM 480 N CYS A 33 5.834 -4.523 0.033 1.00 0.00 N ATOM 481 CA CYS A 33 4.552 -4.599 0.722 1.00 0.00 C ATOM 482 C CYS A 33 3.428 -4.064 -0.160 1.00 0.00 C ATOM 483 O CYS A 33 2.354 -3.714 0.329 1.00 0.00 O ATOM 484 CB CYS A 33 4.605 -3.813 2.033 1.00 0.00 C ATOM 485 SG CYS A 33 5.678 -4.557 3.304 1.00 0.00 S ATOM 0 H CYS A 33 6.149 -3.574 -0.167 1.00 0.00 H new ATOM 0 HA CYS A 33 4.349 -5.647 0.943 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.955 -2.802 1.824 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.595 -3.725 2.432 1.00 0.00 H new ATOM 0 HG CYS A 33 6.909 -4.193 3.100 1.00 0.00 H new ATOM 490 N ARG A 34 3.684 -4.003 -1.463 1.00 0.00 N ATOM 491 CA ARG A 34 2.695 -3.509 -2.414 1.00 0.00 C ATOM 492 C ARG A 34 2.165 -4.644 -3.286 1.00 0.00 C ATOM 493 O ARG A 34 2.889 -5.590 -3.598 1.00 0.00 O ATOM 494 CB ARG A 34 3.303 -2.417 -3.294 1.00 0.00 C ATOM 495 CG ARG A 34 4.682 -1.965 -2.840 1.00 0.00 C ATOM 496 CD ARG A 34 5.311 -1.006 -3.837 1.00 0.00 C ATOM 497 NE ARG A 34 5.983 -1.711 -4.926 1.00 0.00 N ATOM 498 CZ ARG A 34 6.562 -1.097 -5.952 1.00 0.00 C ATOM 499 NH1 ARG A 34 6.554 0.227 -6.027 1.00 0.00 N ATOM 500 NH2 ARG A 34 7.153 -1.807 -6.904 1.00 0.00 N ATOM 0 H ARG A 34 4.568 -4.289 -1.884 1.00 0.00 H new ATOM 0 HA ARG A 34 1.863 -3.089 -1.849 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.369 -2.783 -4.319 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.634 -1.557 -3.305 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.605 -1.480 -1.867 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.327 -2.834 -2.713 1.00 0.00 H new ATOM 0 HD2 ARG A 34 4.540 -0.354 -4.248 1.00 0.00 H new ATOM 0 HD3 ARG A 34 6.028 -0.367 -3.322 1.00 0.00 H new ATOM 0 HE ARG A 34 6.009 -2.730 -4.897 1.00 0.00 H new ATOM 0 HH11 ARG A 34 6.103 0.777 -5.296 1.00 0.00 H new ATOM 0 HH12 ARG A 34 6.999 0.696 -6.816 1.00 0.00 H new ATOM 0 HH21 ARG A 34 7.163 -2.825 -6.849 1.00 0.00 H new ATOM 0 HH22 ARG A 34 7.597 -1.334 -7.691 1.00 0.00 H new ATOM 514 N ILE A 35 0.899 -4.542 -3.675 1.00 0.00 N ATOM 515 CA ILE A 35 0.273 -5.560 -4.511 1.00 0.00 C ATOM 516 C ILE A 35 -0.273 -4.953 -5.798 1.00 0.00 C ATOM 517 O ILE A 35 -1.162 -4.102 -5.767 1.00 0.00 O ATOM 518 CB ILE A 35 -0.871 -6.274 -3.768 1.00 0.00 C ATOM 519 CG1 ILE A 35 -0.310 -7.161 -2.654 1.00 0.00 C ATOM 520 CG2 ILE A 35 -1.702 -7.097 -4.741 1.00 0.00 C ATOM 521 CD1 ILE A 35 0.577 -6.418 -1.680 1.00 0.00 C ATOM 0 H ILE A 35 0.286 -3.766 -3.425 1.00 0.00 H new ATOM 0 HA ILE A 35 1.047 -6.288 -4.754 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.517 -5.521 -3.316 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -1.138 -7.612 -2.108 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.258 -7.977 -3.101 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -2.507 -7.596 -4.201 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.127 -6.442 -5.501 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.068 -7.844 -5.219 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.939 -7.108 -0.918 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.425 -5.990 -2.214 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.007 -5.620 -1.205 1.00 0.00 H new ATOM 533 N GLN A 36 0.264 -5.397 -6.930 1.00 0.00 N ATOM 534 CA GLN A 36 -0.171 -4.899 -8.230 1.00 0.00 C ATOM 535 C GLN A 36 -1.690 -4.950 -8.352 1.00 0.00 C ATOM 536 O GLN A 36 -2.302 -5.999 -8.152 1.00 0.00 O ATOM 537 CB GLN A 36 0.471 -5.713 -9.353 1.00 0.00 C ATOM 538 CG GLN A 36 1.698 -5.052 -9.961 1.00 0.00 C ATOM 539 CD GLN A 36 1.357 -4.166 -11.143 1.00 0.00 C ATOM 540 OE1 GLN A 36 1.436 -4.593 -12.296 1.00 0.00 O ATOM 541 NE2 GLN A 36 0.975 -2.926 -10.864 1.00 0.00 N ATOM 0 H GLN A 36 1.001 -6.101 -6.973 1.00 0.00 H new ATOM 0 HA GLN A 36 0.147 -3.860 -8.318 1.00 0.00 H new ATOM 0 HB2 GLN A 36 0.751 -6.693 -8.966 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -0.267 -5.880 -10.137 1.00 0.00 H new ATOM 0 HG2 GLN A 36 2.201 -4.457 -9.199 1.00 0.00 H new ATOM 0 HG3 GLN A 36 2.401 -5.822 -10.279 1.00 0.00 H new ATOM 0 HE21 GLN A 36 0.924 -2.614 -9.894 1.00 0.00 H new ATOM 0 HE22 GLN A 36 0.733 -2.285 -11.619 1.00 0.00 H new ATOM 550 N GLU A 37 -2.291 -3.812 -8.681 1.00 0.00 N ATOM 551 CA GLU A 37 -3.740 -3.728 -8.829 1.00 0.00 C ATOM 552 C GLU A 37 -4.125 -3.473 -10.283 1.00 0.00 C ATOM 553 O GLU A 37 -3.771 -2.445 -10.858 1.00 0.00 O ATOM 554 CB GLU A 37 -4.303 -2.619 -7.938 1.00 0.00 C ATOM 555 CG GLU A 37 -4.041 -2.835 -6.457 1.00 0.00 C ATOM 556 CD GLU A 37 -5.260 -3.355 -5.720 1.00 0.00 C ATOM 557 OE1 GLU A 37 -5.333 -4.581 -5.488 1.00 0.00 O ATOM 558 OE2 GLU A 37 -6.139 -2.539 -5.375 1.00 0.00 O ATOM 0 H GLU A 37 -1.798 -2.935 -8.850 1.00 0.00 H new ATOM 0 HA GLU A 37 -4.167 -4.683 -8.521 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.868 -1.666 -8.240 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -5.378 -2.545 -8.101 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.219 -3.541 -6.336 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -3.722 -1.895 -6.007 1.00 0.00 H new ATOM 565 N SER A 38 -4.853 -4.418 -10.871 1.00 0.00 N ATOM 566 CA SER A 38 -5.283 -4.298 -12.258 1.00 0.00 C ATOM 567 C SER A 38 -5.928 -2.939 -12.513 1.00 0.00 C ATOM 568 O SER A 38 -5.911 -2.431 -13.633 1.00 0.00 O ATOM 569 CB SER A 38 -6.267 -5.416 -12.608 1.00 0.00 C ATOM 570 OG SER A 38 -5.685 -6.691 -12.400 1.00 0.00 O ATOM 0 H SER A 38 -5.157 -5.274 -10.408 1.00 0.00 H new ATOM 0 HA SER A 38 -4.402 -4.387 -12.894 1.00 0.00 H new ATOM 0 HB2 SER A 38 -7.165 -5.319 -11.998 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.577 -5.320 -13.649 1.00 0.00 H new ATOM 0 HG SER A 38 -6.334 -7.388 -12.629 1.00 0.00 H new ATOM 576 N ASN A 39 -6.498 -2.357 -11.462 1.00 0.00 N ATOM 577 CA ASN A 39 -7.150 -1.056 -11.570 1.00 0.00 C ATOM 578 C ASN A 39 -6.295 -0.084 -12.377 1.00 0.00 C ATOM 579 O ASN A 39 -6.779 0.563 -13.305 1.00 0.00 O ATOM 580 CB ASN A 39 -7.420 -0.481 -10.179 1.00 0.00 C ATOM 581 CG ASN A 39 -8.668 0.381 -10.143 1.00 0.00 C ATOM 582 OD1 ASN A 39 -9.558 0.242 -10.982 1.00 0.00 O ATOM 583 ND2 ASN A 39 -8.738 1.279 -9.166 1.00 0.00 N ATOM 0 H ASN A 39 -6.522 -2.765 -10.527 1.00 0.00 H new ATOM 0 HA ASN A 39 -8.098 -1.195 -12.089 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -7.525 -1.298 -9.465 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.563 0.112 -9.861 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -9.553 1.887 -9.090 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -7.977 1.360 -8.492 1.00 0.00 H new ATOM 590 N GLY A 40 -5.019 0.012 -12.018 1.00 0.00 N ATOM 591 CA GLY A 40 -4.115 0.907 -12.718 1.00 0.00 C ATOM 592 C GLY A 40 -2.853 1.192 -11.929 1.00 0.00 C ATOM 593 O GLY A 40 -1.778 1.366 -12.503 1.00 0.00 O ATOM 0 H GLY A 40 -4.594 -0.514 -11.254 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -3.847 0.469 -13.679 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -4.628 1.846 -12.928 1.00 0.00 H new ATOM 597 N THR A 41 -2.983 1.242 -10.607 1.00 0.00 N ATOM 598 CA THR A 41 -1.845 1.512 -9.737 1.00 0.00 C ATOM 599 C THR A 41 -1.569 0.332 -8.811 1.00 0.00 C ATOM 600 O THR A 41 -1.882 -0.813 -9.139 1.00 0.00 O ATOM 601 CB THR A 41 -2.075 2.775 -8.885 1.00 0.00 C ATOM 602 OG1 THR A 41 -0.854 3.163 -8.245 1.00 0.00 O ATOM 603 CG2 THR A 41 -3.149 2.532 -7.836 1.00 0.00 C ATOM 0 H THR A 41 -3.865 1.099 -10.115 1.00 0.00 H new ATOM 0 HA THR A 41 -0.983 1.672 -10.385 1.00 0.00 H new ATOM 0 HB THR A 41 -2.409 3.576 -9.545 1.00 0.00 H new ATOM 0 HG1 THR A 41 -0.440 3.896 -8.747 1.00 0.00 H new ATOM 0 HG21 THR A 41 -3.294 3.438 -7.247 1.00 0.00 H new ATOM 0 HG22 THR A 41 -4.084 2.266 -8.328 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.840 1.718 -7.180 1.00 0.00 H new ATOM 611 N TRP A 42 -0.985 0.619 -7.653 1.00 0.00 N ATOM 612 CA TRP A 42 -0.668 -0.420 -6.680 1.00 0.00 C ATOM 613 C TRP A 42 -1.182 -0.043 -5.295 1.00 0.00 C ATOM 614 O TRP A 42 -1.315 1.138 -4.972 1.00 0.00 O ATOM 615 CB TRP A 42 0.843 -0.656 -6.628 1.00 0.00 C ATOM 616 CG TRP A 42 1.618 0.547 -6.182 1.00 0.00 C ATOM 617 CD1 TRP A 42 2.367 1.377 -6.965 1.00 0.00 C ATOM 618 CD2 TRP A 42 1.720 1.053 -4.846 1.00 0.00 C ATOM 619 NE1 TRP A 42 2.929 2.368 -6.198 1.00 0.00 N ATOM 620 CE2 TRP A 42 2.546 2.192 -4.894 1.00 0.00 C ATOM 621 CE3 TRP A 42 1.191 0.656 -3.615 1.00 0.00 C ATOM 622 CZ2 TRP A 42 2.857 2.935 -3.758 1.00 0.00 C ATOM 623 CZ3 TRP A 42 1.500 1.394 -2.489 1.00 0.00 C ATOM 624 CH2 TRP A 42 2.326 2.524 -2.566 1.00 0.00 C ATOM 0 H TRP A 42 -0.722 1.561 -7.365 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.162 -1.339 -6.994 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.051 -1.485 -5.951 1.00 0.00 H new ATOM 0 HB3 TRP A 42 1.191 -0.957 -7.616 1.00 0.00 H new ATOM 0 HD1 TRP A 42 2.498 1.270 -8.032 1.00 0.00 H new ATOM 0 HE1 TRP A 42 3.533 3.114 -6.543 1.00 0.00 H new ATOM 0 HE3 TRP A 42 0.552 -0.212 -3.545 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 3.495 3.805 -3.816 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.098 1.095 -1.532 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.547 3.081 -1.667 1.00 0.00 H new ATOM 635 N ARG A 43 -1.473 -1.053 -4.482 1.00 0.00 N ATOM 636 CA ARG A 43 -1.975 -0.826 -3.132 1.00 0.00 C ATOM 637 C ARG A 43 -1.382 -1.837 -2.155 1.00 0.00 C ATOM 638 O ARG A 43 -1.243 -3.018 -2.474 1.00 0.00 O ATOM 639 CB ARG A 43 -3.502 -0.915 -3.110 1.00 0.00 C ATOM 640 CG ARG A 43 -4.191 0.308 -3.692 1.00 0.00 C ATOM 641 CD ARG A 43 -4.938 1.088 -2.621 1.00 0.00 C ATOM 642 NE ARG A 43 -6.376 0.837 -2.663 1.00 0.00 N ATOM 643 CZ ARG A 43 -7.165 1.250 -3.649 1.00 0.00 C ATOM 644 NH1 ARG A 43 -6.658 1.930 -4.668 1.00 0.00 N ATOM 645 NH2 ARG A 43 -8.464 0.982 -3.616 1.00 0.00 N ATOM 0 H ARG A 43 -1.370 -2.036 -4.734 1.00 0.00 H new ATOM 0 HA ARG A 43 -1.672 0.174 -2.822 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.814 -1.798 -3.668 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -3.835 -1.054 -2.081 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.451 0.954 -4.165 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -4.888 -0.002 -4.471 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.551 0.816 -1.639 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.752 2.154 -2.753 1.00 0.00 H new ATOM 0 HE ARG A 43 -6.797 0.316 -1.894 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -5.660 2.137 -4.696 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -7.266 2.246 -5.423 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -8.857 0.459 -2.834 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -9.070 1.299 -4.373 1.00 0.00 H new ATOM 659 N CYS A 44 -1.033 -1.365 -0.962 1.00 0.00 N ATOM 660 CA CYS A 44 -0.454 -2.227 0.062 1.00 0.00 C ATOM 661 C CYS A 44 -1.348 -3.434 0.326 1.00 0.00 C ATOM 662 O CYS A 44 -2.573 -3.348 0.231 1.00 0.00 O ATOM 663 CB CYS A 44 -0.243 -1.441 1.358 1.00 0.00 C ATOM 664 SG CYS A 44 -1.780 -1.081 2.268 1.00 0.00 S ATOM 0 H CYS A 44 -1.141 -0.390 -0.681 1.00 0.00 H new ATOM 0 HA CYS A 44 0.510 -2.584 -0.300 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.427 -2.004 2.007 1.00 0.00 H new ATOM 0 HB3 CYS A 44 0.256 -0.501 1.123 1.00 0.00 H new ATOM 0 HG CYS A 44 -1.872 0.199 2.475 1.00 0.00 H new ATOM 669 N LYS A 45 -0.727 -4.561 0.659 1.00 0.00 N ATOM 670 CA LYS A 45 -1.465 -5.788 0.938 1.00 0.00 C ATOM 671 C LYS A 45 -2.746 -5.488 1.710 1.00 0.00 C ATOM 672 O LYS A 45 -3.803 -6.049 1.421 1.00 0.00 O ATOM 673 CB LYS A 45 -0.592 -6.762 1.733 1.00 0.00 C ATOM 674 CG LYS A 45 0.594 -6.099 2.412 1.00 0.00 C ATOM 675 CD LYS A 45 1.860 -6.240 1.584 1.00 0.00 C ATOM 676 CE LYS A 45 2.244 -7.699 1.395 1.00 0.00 C ATOM 677 NZ LYS A 45 1.928 -8.516 2.598 1.00 0.00 N ATOM 0 H LYS A 45 0.286 -4.650 0.742 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.735 -6.246 -0.014 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.205 -7.253 2.489 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.228 -7.541 1.063 1.00 0.00 H new ATOM 0 HG2 LYS A 45 0.379 -5.043 2.573 1.00 0.00 H new ATOM 0 HG3 LYS A 45 0.749 -6.546 3.394 1.00 0.00 H new ATOM 0 HD2 LYS A 45 1.713 -5.773 0.610 1.00 0.00 H new ATOM 0 HD3 LYS A 45 2.676 -5.708 2.073 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.716 -8.104 0.532 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.310 -7.769 1.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.489 -9.392 2.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 2.159 -7.975 3.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.915 -8.753 2.600 1.00 0.00 H new ATOM 691 N VAL A 46 -2.645 -4.600 2.693 1.00 0.00 N ATOM 692 CA VAL A 46 -3.795 -4.224 3.506 1.00 0.00 C ATOM 693 C VAL A 46 -4.915 -3.654 2.642 1.00 0.00 C ATOM 694 O VAL A 46 -6.091 -3.947 2.859 1.00 0.00 O ATOM 695 CB VAL A 46 -3.411 -3.187 4.578 1.00 0.00 C ATOM 696 CG1 VAL A 46 -4.550 -2.996 5.568 1.00 0.00 C ATOM 697 CG2 VAL A 46 -2.137 -3.610 5.295 1.00 0.00 C ATOM 0 H VAL A 46 -1.777 -4.127 2.946 1.00 0.00 H new ATOM 0 HA VAL A 46 -4.144 -5.131 3.998 1.00 0.00 H new ATOM 0 HB VAL A 46 -3.225 -2.233 4.086 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.261 -2.260 6.318 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.437 -2.646 5.039 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.770 -3.945 6.057 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -1.880 -2.866 6.049 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -2.294 -4.575 5.776 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.324 -3.692 4.574 1.00 0.00 H new ATOM 707 N CYS A 47 -4.541 -2.839 1.661 1.00 0.00 N ATOM 708 CA CYS A 47 -5.514 -2.227 0.763 1.00 0.00 C ATOM 709 C CYS A 47 -5.981 -3.224 -0.293 1.00 0.00 C ATOM 710 O CYS A 47 -7.180 -3.447 -0.463 1.00 0.00 O ATOM 711 CB CYS A 47 -4.908 -0.996 0.085 1.00 0.00 C ATOM 712 SG CYS A 47 -5.069 0.539 1.053 1.00 0.00 S ATOM 0 H CYS A 47 -3.572 -2.587 1.468 1.00 0.00 H new ATOM 0 HA CYS A 47 -6.376 -1.921 1.355 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -3.851 -1.183 -0.107 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.388 -0.854 -0.883 1.00 0.00 H new ATOM 0 HG CYS A 47 -4.082 1.336 0.769 1.00 0.00 H new ATOM 717 N ALA A 48 -5.027 -3.821 -0.999 1.00 0.00 N ATOM 718 CA ALA A 48 -5.340 -4.796 -2.037 1.00 0.00 C ATOM 719 C ALA A 48 -6.218 -5.916 -1.489 1.00 0.00 C ATOM 720 O ALA A 48 -7.033 -6.490 -2.213 1.00 0.00 O ATOM 721 CB ALA A 48 -4.060 -5.366 -2.629 1.00 0.00 C ATOM 0 H ALA A 48 -4.030 -3.647 -0.871 1.00 0.00 H new ATOM 0 HA ALA A 48 -5.895 -4.287 -2.825 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.309 -6.092 -3.403 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.470 -4.560 -3.065 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -3.482 -5.855 -1.844 1.00 0.00 H new ATOM 727 N LYS A 49 -6.047 -6.223 -0.208 1.00 0.00 N ATOM 728 CA LYS A 49 -6.824 -7.275 0.437 1.00 0.00 C ATOM 729 C LYS A 49 -8.236 -6.792 0.754 1.00 0.00 C ATOM 730 O LYS A 49 -9.198 -7.551 0.646 1.00 0.00 O ATOM 731 CB LYS A 49 -6.131 -7.734 1.721 1.00 0.00 C ATOM 732 CG LYS A 49 -5.019 -8.742 1.486 1.00 0.00 C ATOM 733 CD LYS A 49 -5.558 -10.162 1.420 1.00 0.00 C ATOM 734 CE LYS A 49 -6.080 -10.495 0.031 1.00 0.00 C ATOM 735 NZ LYS A 49 -5.882 -11.933 -0.305 1.00 0.00 N ATOM 0 H LYS A 49 -5.377 -5.758 0.405 1.00 0.00 H new ATOM 0 HA LYS A 49 -6.893 -8.116 -0.253 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -5.719 -6.864 2.232 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -6.873 -8.173 2.387 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -4.502 -8.505 0.556 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -4.284 -8.668 2.287 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -4.770 -10.864 1.692 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -6.359 -10.283 2.150 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -7.141 -10.251 -0.027 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -5.570 -9.876 -0.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -6.251 -12.120 -1.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -4.868 -12.160 -0.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -6.390 -12.524 0.384 1.00 0.00 H new