USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=17 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 170:sc= 0.188 USER MOD Set 1.2: A 8 CYS SG : rot 65:sc= 0.209 USER MOD Set 1.3: A 30 CYS SG : rot -36:sc= 1.12 USER MOD Set 1.4: A 33 CYS SG : rot 83:sc= 0.0517 USER MOD Set 2.1: A 22 CYS SG : rot 167:sc= 1.12 USER MOD Set 2.2: A 25 CYS SG : rot -48:sc= -0.0731 USER MOD Set 2.3: A 44 CYS SG : rot -136:sc= -2.21! USER MOD Set 2.4: A 47 CYS SG : rot 81:sc= 0.207 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.0135 X(o=-0.013,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0.282 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 64:sc= 0.915 USER MOD Single : A 20 ASN : amide:sc= -1.89 X(o=-1.9,f=-1.7) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.874 F(o=-2!,f=-0.87) USER MOD Single : A 36 GLN :FLIP amide:sc= -0.733 F(o=-3.1,f=-0.73) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -0.442 X(o=-0.44,f=-0.3) USER MOD Single : A 41 THR OG1 : rot 90:sc= 0.199 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N ASP A 2 10.433 9.419 9.702 1.00 0.00 N ATOM 13 CA ASP A 2 11.701 9.189 9.020 1.00 0.00 C ATOM 14 C ASP A 2 11.483 8.461 7.697 1.00 0.00 C ATOM 15 O ASP A 2 12.435 8.161 6.977 1.00 0.00 O ATOM 16 CB ASP A 2 12.646 8.382 9.911 1.00 0.00 C ATOM 17 CG ASP A 2 13.836 9.196 10.380 1.00 0.00 C ATOM 18 OD1 ASP A 2 13.620 10.279 10.964 1.00 0.00 O ATOM 19 OD2 ASP A 2 14.981 8.748 10.164 1.00 0.00 O ATOM 0 HA ASP A 2 12.153 10.159 8.810 1.00 0.00 H new ATOM 0 HB2 ASP A 2 12.097 8.014 10.778 1.00 0.00 H new ATOM 0 HB3 ASP A 2 13.000 7.509 9.363 1.00 0.00 H new ATOM 24 N ARG A 3 10.222 8.177 7.385 1.00 0.00 N ATOM 25 CA ARG A 3 9.878 7.482 6.151 1.00 0.00 C ATOM 26 C ARG A 3 10.038 5.973 6.314 1.00 0.00 C ATOM 27 O ARG A 3 10.845 5.344 5.629 1.00 0.00 O ATOM 28 CB ARG A 3 10.757 7.975 5.000 1.00 0.00 C ATOM 29 CG ARG A 3 11.043 9.467 5.051 1.00 0.00 C ATOM 30 CD ARG A 3 10.418 10.195 3.871 1.00 0.00 C ATOM 31 NE ARG A 3 9.879 11.498 4.254 1.00 0.00 N ATOM 32 CZ ARG A 3 10.612 12.602 4.332 1.00 0.00 C ATOM 33 NH1 ARG A 3 11.909 12.562 4.053 1.00 0.00 N ATOM 34 NH2 ARG A 3 10.050 13.750 4.688 1.00 0.00 N ATOM 0 H ARG A 3 9.422 8.418 7.970 1.00 0.00 H new ATOM 0 HA ARG A 3 8.835 7.698 5.922 1.00 0.00 H new ATOM 0 HB2 ARG A 3 11.702 7.431 5.016 1.00 0.00 H new ATOM 0 HB3 ARG A 3 10.269 7.739 4.054 1.00 0.00 H new ATOM 0 HG2 ARG A 3 10.656 9.881 5.982 1.00 0.00 H new ATOM 0 HG3 ARG A 3 12.120 9.632 5.053 1.00 0.00 H new ATOM 0 HD2 ARG A 3 11.166 10.328 3.090 1.00 0.00 H new ATOM 0 HD3 ARG A 3 9.621 9.583 3.449 1.00 0.00 H new ATOM 0 HE ARG A 3 8.885 11.563 4.473 1.00 0.00 H new ATOM 0 HH11 ARG A 3 12.345 11.682 3.778 1.00 0.00 H new ATOM 0 HH12 ARG A 3 12.470 13.412 4.114 1.00 0.00 H new ATOM 0 HH21 ARG A 3 9.053 13.785 4.902 1.00 0.00 H new ATOM 0 HH22 ARG A 3 10.615 14.597 4.747 1.00 0.00 H new ATOM 48 N THR A 4 9.263 5.396 7.229 1.00 0.00 N ATOM 49 CA THR A 4 9.319 3.963 7.484 1.00 0.00 C ATOM 50 C THR A 4 8.037 3.273 7.034 1.00 0.00 C ATOM 51 O THR A 4 6.938 3.799 7.219 1.00 0.00 O ATOM 52 CB THR A 4 9.550 3.667 8.979 1.00 0.00 C ATOM 53 OG1 THR A 4 9.770 4.889 9.691 1.00 0.00 O ATOM 54 CG2 THR A 4 10.742 2.741 9.169 1.00 0.00 C ATOM 0 H THR A 4 8.589 5.901 7.805 1.00 0.00 H new ATOM 0 HA THR A 4 10.159 3.573 6.909 1.00 0.00 H new ATOM 0 HB THR A 4 8.661 3.173 9.371 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.914 4.693 10.640 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.886 2.546 10.232 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.559 1.801 8.649 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.637 3.212 8.762 1.00 0.00 H new ATOM 62 N CYS A 5 8.182 2.093 6.442 1.00 0.00 N ATOM 63 CA CYS A 5 7.034 1.329 5.965 1.00 0.00 C ATOM 64 C CYS A 5 5.932 1.288 7.019 1.00 0.00 C ATOM 65 O CYS A 5 6.207 1.271 8.219 1.00 0.00 O ATOM 66 CB CYS A 5 7.458 -0.093 5.598 1.00 0.00 C ATOM 67 SG CYS A 5 6.163 -1.064 4.763 1.00 0.00 S ATOM 0 H CYS A 5 9.083 1.644 6.281 1.00 0.00 H new ATOM 0 HA CYS A 5 6.643 1.824 5.076 1.00 0.00 H new ATOM 0 HB2 CYS A 5 8.334 -0.044 4.951 1.00 0.00 H new ATOM 0 HB3 CYS A 5 7.761 -0.616 6.505 1.00 0.00 H new ATOM 0 HG CYS A 5 6.676 -2.167 4.304 1.00 0.00 H new ATOM 72 N ALA A 6 4.684 1.271 6.562 1.00 0.00 N ATOM 73 CA ALA A 6 3.541 1.229 7.465 1.00 0.00 C ATOM 74 C ALA A 6 3.075 -0.204 7.696 1.00 0.00 C ATOM 75 O ALA A 6 2.011 -0.438 8.269 1.00 0.00 O ATOM 76 CB ALA A 6 2.401 2.074 6.914 1.00 0.00 C ATOM 0 H ALA A 6 4.439 1.286 5.572 1.00 0.00 H new ATOM 0 HA ALA A 6 3.853 1.641 8.425 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.554 2.033 7.599 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.732 3.107 6.808 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.099 1.688 5.940 1.00 0.00 H new ATOM 82 N ARG A 7 3.878 -1.162 7.244 1.00 0.00 N ATOM 83 CA ARG A 7 3.547 -2.574 7.399 1.00 0.00 C ATOM 84 C ARG A 7 4.726 -3.348 7.982 1.00 0.00 C ATOM 85 O ARG A 7 4.542 -4.292 8.752 1.00 0.00 O ATOM 86 CB ARG A 7 3.144 -3.176 6.051 1.00 0.00 C ATOM 87 CG ARG A 7 2.184 -2.305 5.258 1.00 0.00 C ATOM 88 CD ARG A 7 0.806 -2.269 5.900 1.00 0.00 C ATOM 89 NE ARG A 7 0.406 -0.912 6.261 1.00 0.00 N ATOM 90 CZ ARG A 7 -0.160 -0.062 5.411 1.00 0.00 C ATOM 91 NH1 ARG A 7 -0.393 -0.427 4.158 1.00 0.00 N ATOM 92 NH2 ARG A 7 -0.496 1.157 5.815 1.00 0.00 N ATOM 0 H ARG A 7 4.763 -0.986 6.767 1.00 0.00 H new ATOM 0 HA ARG A 7 2.707 -2.651 8.089 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.041 -3.348 5.456 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.683 -4.149 6.220 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.581 -1.292 5.190 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.103 -2.685 4.240 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.074 -2.692 5.212 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.805 -2.897 6.791 1.00 0.00 H new ATOM 0 HE ARG A 7 0.570 -0.599 7.218 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.138 -1.363 3.844 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.828 0.228 3.508 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.320 1.442 6.778 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.930 1.809 5.162 1.00 0.00 H new ATOM 106 N CYS A 8 5.935 -2.942 7.611 1.00 0.00 N ATOM 107 CA CYS A 8 7.144 -3.598 8.095 1.00 0.00 C ATOM 108 C CYS A 8 7.865 -2.722 9.116 1.00 0.00 C ATOM 109 O CYS A 8 8.556 -3.225 10.003 1.00 0.00 O ATOM 110 CB CYS A 8 8.081 -3.915 6.928 1.00 0.00 C ATOM 111 SG CYS A 8 7.285 -4.820 5.562 1.00 0.00 S ATOM 0 H CYS A 8 6.104 -2.161 6.976 1.00 0.00 H new ATOM 0 HA CYS A 8 6.852 -4.529 8.581 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.491 -2.982 6.541 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.920 -4.503 7.299 1.00 0.00 H new ATOM 0 HG CYS A 8 6.370 -4.072 5.020 1.00 0.00 H new ATOM 116 N GLN A 9 7.699 -1.410 8.985 1.00 0.00 N ATOM 117 CA GLN A 9 8.334 -0.464 9.896 1.00 0.00 C ATOM 118 C GLN A 9 9.832 -0.375 9.628 1.00 0.00 C ATOM 119 O GLN A 9 10.622 -0.143 10.543 1.00 0.00 O ATOM 120 CB GLN A 9 8.087 -0.878 11.348 1.00 0.00 C ATOM 121 CG GLN A 9 7.334 0.165 12.158 1.00 0.00 C ATOM 122 CD GLN A 9 8.261 1.100 12.911 1.00 0.00 C ATOM 123 OE1 GLN A 9 8.240 1.154 14.141 1.00 0.00 O ATOM 124 NE2 GLN A 9 9.079 1.842 12.175 1.00 0.00 N ATOM 0 H GLN A 9 7.130 -0.978 8.257 1.00 0.00 H new ATOM 0 HA GLN A 9 7.893 0.518 9.726 1.00 0.00 H new ATOM 0 HB2 GLN A 9 7.524 -1.811 11.360 1.00 0.00 H new ATOM 0 HB3 GLN A 9 9.045 -1.077 11.828 1.00 0.00 H new ATOM 0 HG2 GLN A 9 6.699 0.748 11.491 1.00 0.00 H new ATOM 0 HG3 GLN A 9 6.676 -0.337 12.867 1.00 0.00 H new ATOM 0 HE21 GLN A 9 9.062 1.764 11.158 1.00 0.00 H new ATOM 0 HE22 GLN A 9 9.725 2.490 12.626 1.00 0.00 H new ATOM 133 N GLU A 10 10.217 -0.560 8.369 1.00 0.00 N ATOM 134 CA GLU A 10 11.621 -0.500 7.983 1.00 0.00 C ATOM 135 C GLU A 10 11.930 0.802 7.249 1.00 0.00 C ATOM 136 O GLU A 10 11.028 1.465 6.734 1.00 0.00 O ATOM 137 CB GLU A 10 11.981 -1.695 7.097 1.00 0.00 C ATOM 138 CG GLU A 10 12.561 -2.870 7.866 1.00 0.00 C ATOM 139 CD GLU A 10 14.045 -2.716 8.134 1.00 0.00 C ATOM 140 OE1 GLU A 10 14.544 -3.348 9.089 1.00 0.00 O ATOM 141 OE2 GLU A 10 14.709 -1.964 7.390 1.00 0.00 O ATOM 0 H GLU A 10 9.576 -0.753 7.599 1.00 0.00 H new ATOM 0 HA GLU A 10 12.222 -0.536 8.892 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.088 -2.025 6.566 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.700 -1.374 6.343 1.00 0.00 H new ATOM 0 HG2 GLU A 10 12.033 -2.975 8.814 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.391 -3.788 7.303 1.00 0.00 H new ATOM 148 N SER A 11 13.208 1.163 7.207 1.00 0.00 N ATOM 149 CA SER A 11 13.635 2.387 6.540 1.00 0.00 C ATOM 150 C SER A 11 13.402 2.297 5.036 1.00 0.00 C ATOM 151 O SER A 11 13.646 1.259 4.419 1.00 0.00 O ATOM 152 CB SER A 11 15.114 2.658 6.823 1.00 0.00 C ATOM 153 OG SER A 11 15.671 3.522 5.847 1.00 0.00 O ATOM 0 H SER A 11 13.966 0.625 7.627 1.00 0.00 H new ATOM 0 HA SER A 11 13.040 3.211 6.933 1.00 0.00 H new ATOM 0 HB2 SER A 11 15.222 3.104 7.812 1.00 0.00 H new ATOM 0 HB3 SER A 11 15.663 1.717 6.836 1.00 0.00 H new ATOM 0 HG SER A 11 16.616 3.680 6.052 1.00 0.00 H new ATOM 159 N LEU A 12 12.927 3.391 4.450 1.00 0.00 N ATOM 160 CA LEU A 12 12.659 3.437 3.017 1.00 0.00 C ATOM 161 C LEU A 12 13.893 3.900 2.248 1.00 0.00 C ATOM 162 O LEU A 12 13.791 4.366 1.113 1.00 0.00 O ATOM 163 CB LEU A 12 11.483 4.370 2.727 1.00 0.00 C ATOM 164 CG LEU A 12 10.092 3.810 3.025 1.00 0.00 C ATOM 165 CD1 LEU A 12 9.491 3.184 1.777 1.00 0.00 C ATOM 166 CD2 LEU A 12 10.158 2.794 4.156 1.00 0.00 C ATOM 0 H LEU A 12 12.720 4.258 4.946 1.00 0.00 H new ATOM 0 HA LEU A 12 12.404 2.430 2.687 1.00 0.00 H new ATOM 0 HB2 LEU A 12 11.617 5.282 3.308 1.00 0.00 H new ATOM 0 HB3 LEU A 12 11.521 4.653 1.675 1.00 0.00 H new ATOM 0 HG LEU A 12 9.449 4.632 3.339 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.501 2.791 2.008 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.408 3.939 0.995 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.132 2.373 1.432 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.159 2.406 4.355 1.00 0.00 H new ATOM 0 HD22 LEU A 12 10.816 1.973 3.870 1.00 0.00 H new ATOM 0 HD23 LEU A 12 10.546 3.274 5.054 1.00 0.00 H new ATOM 178 N GLY A 13 15.058 3.766 2.872 1.00 0.00 N ATOM 179 CA GLY A 13 16.295 4.174 2.231 1.00 0.00 C ATOM 180 C GLY A 13 16.334 3.806 0.761 1.00 0.00 C ATOM 181 O GLY A 13 15.828 2.756 0.363 1.00 0.00 O ATOM 0 H GLY A 13 15.168 3.382 3.811 1.00 0.00 H new ATOM 0 HA2 GLY A 13 16.417 5.252 2.336 1.00 0.00 H new ATOM 0 HA3 GLY A 13 17.137 3.707 2.742 1.00 0.00 H new ATOM 185 N ARG A 14 16.935 4.672 -0.048 1.00 0.00 N ATOM 186 CA ARG A 14 17.035 4.434 -1.483 1.00 0.00 C ATOM 187 C ARG A 14 15.796 3.711 -2.003 1.00 0.00 C ATOM 188 O ARG A 14 15.896 2.661 -2.638 1.00 0.00 O ATOM 189 CB ARG A 14 18.286 3.613 -1.799 1.00 0.00 C ATOM 190 CG ARG A 14 19.560 4.441 -1.853 1.00 0.00 C ATOM 191 CD ARG A 14 20.549 4.012 -0.780 1.00 0.00 C ATOM 192 NE ARG A 14 20.883 2.593 -0.880 1.00 0.00 N ATOM 193 CZ ARG A 14 21.709 2.096 -1.794 1.00 0.00 C ATOM 194 NH1 ARG A 14 22.283 2.897 -2.680 1.00 0.00 N ATOM 195 NH2 ARG A 14 21.964 0.793 -1.821 1.00 0.00 N ATOM 0 H ARG A 14 17.360 5.545 0.266 1.00 0.00 H new ATOM 0 HA ARG A 14 17.106 5.401 -1.981 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.400 2.835 -1.044 1.00 0.00 H new ATOM 0 HB3 ARG A 14 18.148 3.111 -2.756 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.020 4.339 -2.836 1.00 0.00 H new ATOM 0 HG3 ARG A 14 19.316 5.495 -1.724 1.00 0.00 H new ATOM 0 HD2 ARG A 14 21.459 4.606 -0.867 1.00 0.00 H new ATOM 0 HD3 ARG A 14 20.128 4.217 0.204 1.00 0.00 H new ATOM 0 HE ARG A 14 20.459 1.949 -0.212 1.00 0.00 H new ATOM 0 HH11 ARG A 14 22.091 3.899 -2.662 1.00 0.00 H new ATOM 0 HH12 ARG A 14 22.917 2.512 -3.380 1.00 0.00 H new ATOM 0 HH21 ARG A 14 21.526 0.173 -1.140 1.00 0.00 H new ATOM 0 HH22 ARG A 14 22.598 0.412 -2.523 1.00 0.00 H new ATOM 209 N LEU A 15 14.627 4.280 -1.727 1.00 0.00 N ATOM 210 CA LEU A 15 13.367 3.690 -2.165 1.00 0.00 C ATOM 211 C LEU A 15 12.447 4.751 -2.761 1.00 0.00 C ATOM 212 O LEU A 15 11.718 4.488 -3.718 1.00 0.00 O ATOM 213 CB LEU A 15 12.670 2.996 -0.993 1.00 0.00 C ATOM 214 CG LEU A 15 11.680 1.890 -1.360 1.00 0.00 C ATOM 215 CD1 LEU A 15 12.303 0.925 -2.356 1.00 0.00 C ATOM 216 CD2 LEU A 15 11.222 1.149 -0.112 1.00 0.00 C ATOM 0 H LEU A 15 14.526 5.149 -1.202 1.00 0.00 H new ATOM 0 HA LEU A 15 13.589 2.952 -2.936 1.00 0.00 H new ATOM 0 HB2 LEU A 15 13.434 2.571 -0.342 1.00 0.00 H new ATOM 0 HB3 LEU A 15 12.141 3.751 -0.412 1.00 0.00 H new ATOM 0 HG LEU A 15 10.808 2.349 -1.827 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.584 0.145 -2.605 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.581 1.465 -3.261 1.00 0.00 H new ATOM 0 HD13 LEU A 15 13.192 0.472 -1.917 1.00 0.00 H new ATOM 0 HD21 LEU A 15 10.518 0.365 -0.392 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.084 0.702 0.383 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.735 1.848 0.568 1.00 0.00 H new ATOM 228 N SER A 16 12.489 5.951 -2.192 1.00 0.00 N ATOM 229 CA SER A 16 11.658 7.052 -2.666 1.00 0.00 C ATOM 230 C SER A 16 10.252 6.962 -2.083 1.00 0.00 C ATOM 231 O SER A 16 9.314 6.493 -2.727 1.00 0.00 O ATOM 232 CB SER A 16 11.591 7.045 -4.195 1.00 0.00 C ATOM 233 OG SER A 16 11.544 8.365 -4.709 1.00 0.00 O ATOM 0 H SER A 16 13.090 6.186 -1.402 1.00 0.00 H new ATOM 0 HA SER A 16 12.110 7.986 -2.333 1.00 0.00 H new ATOM 0 HB2 SER A 16 12.460 6.525 -4.598 1.00 0.00 H new ATOM 0 HB3 SER A 16 10.710 6.493 -4.521 1.00 0.00 H new ATOM 0 HG SER A 16 11.503 8.334 -5.688 1.00 0.00 H new ATOM 239 N PRO A 17 10.101 7.422 -0.832 1.00 0.00 N ATOM 240 CA PRO A 17 8.812 7.405 -0.133 1.00 0.00 C ATOM 241 C PRO A 17 7.820 8.400 -0.723 1.00 0.00 C ATOM 242 O PRO A 17 6.704 8.551 -0.224 1.00 0.00 O ATOM 243 CB PRO A 17 9.181 7.802 1.299 1.00 0.00 C ATOM 244 CG PRO A 17 10.437 8.591 1.161 1.00 0.00 C ATOM 245 CD PRO A 17 11.176 7.994 -0.004 1.00 0.00 C ATOM 0 HA PRO A 17 8.320 6.435 -0.208 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.391 8.393 1.762 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.332 6.924 1.927 1.00 0.00 H new ATOM 0 HG2 PRO A 17 10.219 9.644 0.986 1.00 0.00 H new ATOM 0 HG3 PRO A 17 11.034 8.536 2.071 1.00 0.00 H new ATOM 0 HD2 PRO A 17 11.745 8.748 -0.548 1.00 0.00 H new ATOM 0 HD3 PRO A 17 11.885 7.231 0.318 1.00 0.00 H new ATOM 253 N LYS A 18 8.230 9.076 -1.791 1.00 0.00 N ATOM 254 CA LYS A 18 7.377 10.056 -2.452 1.00 0.00 C ATOM 255 C LYS A 18 6.309 9.366 -3.294 1.00 0.00 C ATOM 256 O LYS A 18 5.139 9.749 -3.268 1.00 0.00 O ATOM 257 CB LYS A 18 8.216 10.983 -3.333 1.00 0.00 C ATOM 258 CG LYS A 18 7.389 11.853 -4.263 1.00 0.00 C ATOM 259 CD LYS A 18 8.086 13.169 -4.564 1.00 0.00 C ATOM 260 CE LYS A 18 7.262 14.034 -5.504 1.00 0.00 C ATOM 261 NZ LYS A 18 6.260 14.855 -4.769 1.00 0.00 N ATOM 0 H LYS A 18 9.150 8.963 -2.218 1.00 0.00 H new ATOM 0 HA LYS A 18 6.882 10.648 -1.682 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.824 11.624 -2.695 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.903 10.381 -3.928 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.203 11.318 -5.194 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.418 12.050 -3.810 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.264 13.709 -3.634 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.061 12.972 -5.010 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.925 14.690 -6.068 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.751 13.399 -6.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.719 15.430 -5.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.611 14.229 -4.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.749 15.480 -4.097 1.00 0.00 H new ATOM 275 N THR A 19 6.718 8.346 -4.041 1.00 0.00 N ATOM 276 CA THR A 19 5.797 7.602 -4.891 1.00 0.00 C ATOM 277 C THR A 19 5.540 6.206 -4.336 1.00 0.00 C ATOM 278 O THR A 19 5.217 5.281 -5.080 1.00 0.00 O ATOM 279 CB THR A 19 6.334 7.479 -6.330 1.00 0.00 C ATOM 280 OG1 THR A 19 7.083 6.268 -6.471 1.00 0.00 O ATOM 281 CG2 THR A 19 7.212 8.669 -6.682 1.00 0.00 C ATOM 0 H THR A 19 7.682 8.016 -4.075 1.00 0.00 H new ATOM 0 HA THR A 19 4.862 8.161 -4.906 1.00 0.00 H new ATOM 0 HB THR A 19 5.484 7.461 -7.012 1.00 0.00 H new ATOM 0 HG1 THR A 19 6.489 5.499 -6.341 1.00 0.00 H new ATOM 0 HG21 THR A 19 7.580 8.561 -7.702 1.00 0.00 H new ATOM 0 HG22 THR A 19 6.630 9.587 -6.602 1.00 0.00 H new ATOM 0 HG23 THR A 19 8.057 8.714 -5.995 1.00 0.00 H new ATOM 289 N ASN A 20 5.688 6.060 -3.023 1.00 0.00 N ATOM 290 CA ASN A 20 5.472 4.776 -2.367 1.00 0.00 C ATOM 291 C ASN A 20 4.365 4.877 -1.321 1.00 0.00 C ATOM 292 O ASN A 20 4.225 4.006 -0.463 1.00 0.00 O ATOM 293 CB ASN A 20 6.766 4.290 -1.711 1.00 0.00 C ATOM 294 CG ASN A 20 7.747 3.722 -2.718 1.00 0.00 C ATOM 295 OD1 ASN A 20 7.352 3.112 -3.711 1.00 0.00 O ATOM 296 ND2 ASN A 20 9.035 3.922 -2.466 1.00 0.00 N ATOM 0 H ASN A 20 5.957 6.815 -2.393 1.00 0.00 H new ATOM 0 HA ASN A 20 5.165 4.057 -3.126 1.00 0.00 H new ATOM 0 HB2 ASN A 20 7.234 5.119 -1.180 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.530 3.528 -0.968 1.00 0.00 H new ATOM 0 HD21 ASN A 20 9.742 3.564 -3.108 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.318 4.434 -1.630 1.00 0.00 H new ATOM 303 N THR A 21 3.581 5.947 -1.401 1.00 0.00 N ATOM 304 CA THR A 21 2.486 6.163 -0.462 1.00 0.00 C ATOM 305 C THR A 21 1.178 5.599 -1.002 1.00 0.00 C ATOM 306 O THR A 21 0.567 6.175 -1.904 1.00 0.00 O ATOM 307 CB THR A 21 2.298 7.661 -0.154 1.00 0.00 C ATOM 308 OG1 THR A 21 3.513 8.210 0.368 1.00 0.00 O ATOM 309 CG2 THR A 21 1.171 7.870 0.846 1.00 0.00 C ATOM 0 H THR A 21 3.683 6.677 -2.106 1.00 0.00 H new ATOM 0 HA THR A 21 2.751 5.640 0.457 1.00 0.00 H new ATOM 0 HB THR A 21 2.039 8.171 -1.082 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.386 9.163 0.560 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.057 8.935 1.048 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.241 7.477 0.434 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.406 7.348 1.773 1.00 0.00 H new ATOM 317 N CYS A 22 0.751 4.470 -0.447 1.00 0.00 N ATOM 318 CA CYS A 22 -0.486 3.827 -0.873 1.00 0.00 C ATOM 319 C CYS A 22 -1.606 4.851 -1.026 1.00 0.00 C ATOM 320 O CYS A 22 -1.851 5.657 -0.128 1.00 0.00 O ATOM 321 CB CYS A 22 -0.899 2.750 0.132 1.00 0.00 C ATOM 322 SG CYS A 22 -2.382 1.811 -0.351 1.00 0.00 S ATOM 0 H CYS A 22 1.244 3.981 0.300 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.308 3.361 -1.842 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.070 2.055 0.265 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.079 3.220 1.099 1.00 0.00 H new ATOM 0 HG CYS A 22 -2.494 0.759 0.404 1.00 0.00 H new ATOM 327 N ARG A 23 -2.284 4.814 -2.169 1.00 0.00 N ATOM 328 CA ARG A 23 -3.378 5.739 -2.440 1.00 0.00 C ATOM 329 C ARG A 23 -4.667 5.267 -1.774 1.00 0.00 C ATOM 330 O ARG A 23 -5.753 5.755 -2.083 1.00 0.00 O ATOM 331 CB ARG A 23 -3.592 5.881 -3.948 1.00 0.00 C ATOM 332 CG ARG A 23 -2.448 5.327 -4.781 1.00 0.00 C ATOM 333 CD ARG A 23 -2.411 5.956 -6.165 1.00 0.00 C ATOM 334 NE ARG A 23 -1.283 6.869 -6.321 1.00 0.00 N ATOM 335 CZ ARG A 23 -0.013 6.484 -6.268 1.00 0.00 C ATOM 336 NH1 ARG A 23 0.288 5.209 -6.063 1.00 0.00 N ATOM 337 NH2 ARG A 23 0.959 7.375 -6.420 1.00 0.00 N ATOM 0 H ARG A 23 -2.095 4.153 -2.922 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.110 6.711 -2.025 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.513 5.369 -4.225 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.728 6.935 -4.189 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.503 5.511 -4.271 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.554 4.246 -4.874 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.349 5.171 -6.918 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.341 6.495 -6.343 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.481 7.857 -6.479 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.456 4.522 -5.946 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.264 4.916 -6.023 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.731 8.357 -6.578 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.934 7.078 -6.379 1.00 0.00 H new ATOM 351 N GLY A 24 -4.538 4.311 -0.857 1.00 0.00 N ATOM 352 CA GLY A 24 -5.700 3.789 -0.163 1.00 0.00 C ATOM 353 C GLY A 24 -5.733 4.192 1.298 1.00 0.00 C ATOM 354 O GLY A 24 -6.773 4.604 1.813 1.00 0.00 O ATOM 0 H GLY A 24 -3.650 3.890 -0.584 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.604 4.146 -0.656 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.705 2.702 -0.237 1.00 0.00 H new ATOM 358 N CYS A 25 -4.592 4.074 1.968 1.00 0.00 N ATOM 359 CA CYS A 25 -4.493 4.427 3.379 1.00 0.00 C ATOM 360 C CYS A 25 -3.705 5.720 3.562 1.00 0.00 C ATOM 361 O CYS A 25 -3.876 6.429 4.553 1.00 0.00 O ATOM 362 CB CYS A 25 -3.827 3.296 4.164 1.00 0.00 C ATOM 363 SG CYS A 25 -2.433 2.507 3.295 1.00 0.00 S ATOM 0 H CYS A 25 -3.722 3.736 1.556 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.502 4.580 3.761 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.471 3.690 5.116 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.575 2.537 4.392 1.00 0.00 H new ATOM 0 HG CYS A 25 -2.785 2.226 2.076 1.00 0.00 H new ATOM 368 N ASN A 26 -2.840 6.021 2.598 1.00 0.00 N ATOM 369 CA ASN A 26 -2.025 7.229 2.653 1.00 0.00 C ATOM 370 C ASN A 26 -0.785 7.010 3.515 1.00 0.00 C ATOM 371 O ASN A 26 -0.254 7.950 4.109 1.00 0.00 O ATOM 372 CB ASN A 26 -2.843 8.398 3.205 1.00 0.00 C ATOM 373 CG ASN A 26 -2.498 9.713 2.535 1.00 0.00 C ATOM 374 OD1 ASN A 26 -1.684 10.486 3.042 1.00 0.00 O ATOM 375 ND2 ASN A 26 -3.117 9.974 1.389 1.00 0.00 N ATOM 0 H ASN A 26 -2.686 5.445 1.770 1.00 0.00 H new ATOM 0 HA ASN A 26 -1.704 7.466 1.639 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -3.904 8.191 3.068 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.670 8.484 4.278 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -2.925 10.844 0.892 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.784 9.304 1.006 1.00 0.00 H new ATOM 382 N HIS A 27 -0.328 5.764 3.579 1.00 0.00 N ATOM 383 CA HIS A 27 0.850 5.421 4.367 1.00 0.00 C ATOM 384 C HIS A 27 1.960 4.871 3.475 1.00 0.00 C ATOM 385 O HIS A 27 1.711 4.449 2.346 1.00 0.00 O ATOM 386 CB HIS A 27 0.490 4.395 5.443 1.00 0.00 C ATOM 387 CG HIS A 27 -0.675 4.801 6.292 1.00 0.00 C ATOM 388 ND1 HIS A 27 -1.735 4.088 6.741 1.00 0.00 N flip ATOM 389 CD2 HIS A 27 -0.843 6.081 6.776 1.00 0.00 C flip ATOM 390 CE1 HIS A 27 -2.515 4.942 7.481 1.00 0.00 C flip ATOM 391 NE2 HIS A 27 -1.954 6.138 7.488 1.00 0.00 N flip ATOM 0 H HIS A 27 -0.756 4.975 3.095 1.00 0.00 H new ATOM 0 HA HIS A 27 1.211 6.330 4.848 1.00 0.00 H new ATOM 0 HB2 HIS A 27 0.265 3.442 4.964 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.357 4.233 6.084 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.171 6.908 6.600 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -3.438 4.679 7.977 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.317 6.965 7.962 1.00 0.00 H new ATOM 399 N LEU A 28 3.185 4.882 3.989 1.00 0.00 N ATOM 400 CA LEU A 28 4.333 4.386 3.239 1.00 0.00 C ATOM 401 C LEU A 28 4.327 2.863 3.178 1.00 0.00 C ATOM 402 O LEU A 28 3.895 2.195 4.117 1.00 0.00 O ATOM 403 CB LEU A 28 5.635 4.876 3.877 1.00 0.00 C ATOM 404 CG LEU A 28 5.938 6.367 3.722 1.00 0.00 C ATOM 405 CD1 LEU A 28 7.319 6.691 4.272 1.00 0.00 C ATOM 406 CD2 LEU A 28 5.833 6.783 2.262 1.00 0.00 C ATOM 0 H LEU A 28 3.409 5.229 4.922 1.00 0.00 H new ATOM 0 HA LEU A 28 4.265 4.773 2.222 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.606 4.640 4.941 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.462 4.311 3.447 1.00 0.00 H new ATOM 0 HG LEU A 28 5.200 6.930 4.294 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.517 7.756 4.153 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.360 6.430 5.330 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.071 6.119 3.728 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.052 7.847 2.170 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.548 6.213 1.669 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.824 6.587 1.900 1.00 0.00 H new ATOM 418 N VAL A 29 4.810 2.317 2.065 1.00 0.00 N ATOM 419 CA VAL A 29 4.863 0.872 1.882 1.00 0.00 C ATOM 420 C VAL A 29 6.005 0.478 0.953 1.00 0.00 C ATOM 421 O VAL A 29 6.034 0.869 -0.214 1.00 0.00 O ATOM 422 CB VAL A 29 3.540 0.331 1.309 1.00 0.00 C ATOM 423 CG1 VAL A 29 2.973 -0.756 2.211 1.00 0.00 C ATOM 424 CG2 VAL A 29 2.536 1.459 1.127 1.00 0.00 C ATOM 0 H VAL A 29 5.170 2.855 1.277 1.00 0.00 H new ATOM 0 HA VAL A 29 5.031 0.434 2.866 1.00 0.00 H new ATOM 0 HB VAL A 29 3.741 -0.107 0.331 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.038 -1.127 1.791 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.687 -1.576 2.286 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.787 -0.345 3.203 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.607 1.058 0.721 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.338 1.929 2.090 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.942 2.200 0.439 1.00 0.00 H new ATOM 434 N CYS A 30 6.945 -0.301 1.478 1.00 0.00 N ATOM 435 CA CYS A 30 8.092 -0.750 0.697 1.00 0.00 C ATOM 436 C CYS A 30 7.645 -1.314 -0.649 1.00 0.00 C ATOM 437 O CYS A 30 6.450 -1.380 -0.940 1.00 0.00 O ATOM 438 CB CYS A 30 8.879 -1.809 1.470 1.00 0.00 C ATOM 439 SG CYS A 30 7.903 -3.279 1.923 1.00 0.00 S ATOM 0 H CYS A 30 6.935 -0.635 2.442 1.00 0.00 H new ATOM 0 HA CYS A 30 8.736 0.110 0.515 1.00 0.00 H new ATOM 0 HB2 CYS A 30 9.732 -2.124 0.868 1.00 0.00 H new ATOM 0 HB3 CYS A 30 9.279 -1.358 2.378 1.00 0.00 H new ATOM 0 HG CYS A 30 6.688 -2.920 2.214 1.00 0.00 H new ATOM 444 N ARG A 31 8.612 -1.719 -1.466 1.00 0.00 N ATOM 445 CA ARG A 31 8.319 -2.276 -2.780 1.00 0.00 C ATOM 446 C ARG A 31 7.988 -3.762 -2.679 1.00 0.00 C ATOM 447 O ARG A 31 8.027 -4.486 -3.674 1.00 0.00 O ATOM 448 CB ARG A 31 9.508 -2.071 -3.721 1.00 0.00 C ATOM 449 CG ARG A 31 10.747 -2.853 -3.317 1.00 0.00 C ATOM 450 CD ARG A 31 11.044 -3.973 -4.302 1.00 0.00 C ATOM 451 NE ARG A 31 12.017 -3.568 -5.314 1.00 0.00 N ATOM 452 CZ ARG A 31 12.654 -4.425 -6.104 1.00 0.00 C ATOM 453 NH1 ARG A 31 12.425 -5.726 -5.999 1.00 0.00 N ATOM 454 NH2 ARG A 31 13.525 -3.980 -7.001 1.00 0.00 N ATOM 0 H ARG A 31 9.606 -1.671 -1.240 1.00 0.00 H new ATOM 0 HA ARG A 31 7.451 -1.754 -3.183 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.217 -2.364 -4.730 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.754 -1.010 -3.756 1.00 0.00 H new ATOM 0 HG2 ARG A 31 11.602 -2.179 -3.262 1.00 0.00 H new ATOM 0 HG3 ARG A 31 10.606 -3.271 -2.320 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.423 -4.840 -3.761 1.00 0.00 H new ATOM 0 HD3 ARG A 31 10.120 -4.281 -4.791 1.00 0.00 H new ATOM 0 HE ARG A 31 12.218 -2.574 -5.420 1.00 0.00 H new ATOM 0 HH11 ARG A 31 11.758 -6.072 -5.310 1.00 0.00 H new ATOM 0 HH12 ARG A 31 12.916 -6.381 -6.607 1.00 0.00 H new ATOM 0 HH21 ARG A 31 13.706 -2.980 -7.084 1.00 0.00 H new ATOM 0 HH22 ARG A 31 14.014 -4.638 -7.607 1.00 0.00 H new ATOM 468 N ASP A 32 7.662 -4.210 -1.471 1.00 0.00 N ATOM 469 CA ASP A 32 7.324 -5.609 -1.240 1.00 0.00 C ATOM 470 C ASP A 32 5.962 -5.733 -0.564 1.00 0.00 C ATOM 471 O ASP A 32 5.393 -6.823 -0.485 1.00 0.00 O ATOM 472 CB ASP A 32 8.397 -6.281 -0.381 1.00 0.00 C ATOM 473 CG ASP A 32 8.353 -7.793 -0.476 1.00 0.00 C ATOM 474 OD1 ASP A 32 8.185 -8.312 -1.601 1.00 0.00 O ATOM 475 OD2 ASP A 32 8.485 -8.457 0.572 1.00 0.00 O ATOM 0 H ASP A 32 7.625 -3.624 -0.637 1.00 0.00 H new ATOM 0 HA ASP A 32 7.278 -6.111 -2.207 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.380 -5.929 -0.693 1.00 0.00 H new ATOM 0 HB3 ASP A 32 8.266 -5.981 0.659 1.00 0.00 H new ATOM 480 N CYS A 33 5.444 -4.611 -0.076 1.00 0.00 N ATOM 481 CA CYS A 33 4.151 -4.594 0.595 1.00 0.00 C ATOM 482 C CYS A 33 3.053 -4.116 -0.351 1.00 0.00 C ATOM 483 O CYS A 33 1.884 -4.036 0.027 1.00 0.00 O ATOM 484 CB CYS A 33 4.204 -3.690 1.829 1.00 0.00 C ATOM 485 SG CYS A 33 5.030 -4.442 3.266 1.00 0.00 S ATOM 0 H CYS A 33 5.901 -3.701 -0.133 1.00 0.00 H new ATOM 0 HA CYS A 33 3.920 -5.612 0.908 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.722 -2.767 1.568 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.187 -3.417 2.110 1.00 0.00 H new ATOM 0 HG CYS A 33 6.316 -4.291 3.155 1.00 0.00 H new ATOM 490 N ARG A 34 3.438 -3.802 -1.584 1.00 0.00 N ATOM 491 CA ARG A 34 2.488 -3.331 -2.585 1.00 0.00 C ATOM 492 C ARG A 34 1.964 -4.492 -3.424 1.00 0.00 C ATOM 493 O ARG A 34 2.719 -5.387 -3.805 1.00 0.00 O ATOM 494 CB ARG A 34 3.144 -2.288 -3.491 1.00 0.00 C ATOM 495 CG ARG A 34 4.401 -1.672 -2.900 1.00 0.00 C ATOM 496 CD ARG A 34 4.885 -0.491 -3.728 1.00 0.00 C ATOM 497 NE ARG A 34 4.442 -0.578 -5.116 1.00 0.00 N ATOM 498 CZ ARG A 34 5.022 -1.352 -6.026 1.00 0.00 C ATOM 499 NH1 ARG A 34 6.063 -2.103 -5.694 1.00 0.00 N ATOM 500 NH2 ARG A 34 4.561 -1.377 -7.270 1.00 0.00 N ATOM 0 H ARG A 34 4.401 -3.865 -1.914 1.00 0.00 H new ATOM 0 HA ARG A 34 1.647 -2.872 -2.065 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.391 -2.753 -4.446 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.425 -1.496 -3.699 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.202 -1.345 -1.879 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.186 -2.426 -2.846 1.00 0.00 H new ATOM 0 HD2 ARG A 34 4.517 0.436 -3.287 1.00 0.00 H new ATOM 0 HD3 ARG A 34 5.974 -0.448 -3.697 1.00 0.00 H new ATOM 0 HE ARG A 34 3.643 -0.013 -5.403 1.00 0.00 H new ATOM 0 HH11 ARG A 34 6.419 -2.087 -4.738 1.00 0.00 H new ATOM 0 HH12 ARG A 34 6.507 -2.697 -6.394 1.00 0.00 H new ATOM 0 HH21 ARG A 34 3.760 -0.801 -7.529 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.008 -1.972 -7.968 1.00 0.00 H new ATOM 514 N ILE A 35 0.665 -4.471 -3.707 1.00 0.00 N ATOM 515 CA ILE A 35 0.041 -5.521 -4.502 1.00 0.00 C ATOM 516 C ILE A 35 -0.321 -5.017 -5.895 1.00 0.00 C ATOM 517 O ILE A 35 -1.313 -4.309 -6.071 1.00 0.00 O ATOM 518 CB ILE A 35 -1.229 -6.064 -3.820 1.00 0.00 C ATOM 519 CG1 ILE A 35 -0.873 -7.202 -2.862 1.00 0.00 C ATOM 520 CG2 ILE A 35 -2.231 -6.536 -4.863 1.00 0.00 C ATOM 521 CD1 ILE A 35 -0.183 -6.736 -1.599 1.00 0.00 C ATOM 0 H ILE A 35 0.026 -3.739 -3.398 1.00 0.00 H new ATOM 0 HA ILE A 35 0.771 -6.326 -4.588 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.686 -5.259 -3.244 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -1.783 -7.737 -2.592 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.227 -7.912 -3.378 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -3.123 -6.917 -4.365 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.504 -5.701 -5.509 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.785 -7.328 -5.464 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.039 -7.596 -0.967 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.745 -6.227 -1.858 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.836 -6.049 -1.060 1.00 0.00 H new ATOM 533 N GLN A 36 0.491 -5.385 -6.881 1.00 0.00 N ATOM 534 CA GLN A 36 0.255 -4.970 -8.258 1.00 0.00 C ATOM 535 C GLN A 36 -1.220 -5.103 -8.623 1.00 0.00 C ATOM 536 O GLN A 36 -1.717 -6.208 -8.843 1.00 0.00 O ATOM 537 CB GLN A 36 1.107 -5.803 -9.218 1.00 0.00 C ATOM 538 CG GLN A 36 2.218 -5.011 -9.889 1.00 0.00 C ATOM 539 CD GLN A 36 1.745 -3.671 -10.415 1.00 0.00 C ATOM 540 OE1 GLN A 36 0.456 -3.579 -10.726 1.00 0.00 O flip ATOM 541 NE2 GLN A 36 2.527 -2.729 -10.540 1.00 0.00 N flip ATOM 0 H GLN A 36 1.317 -5.969 -6.752 1.00 0.00 H new ATOM 0 HA GLN A 36 0.539 -3.921 -8.347 1.00 0.00 H new ATOM 0 HB2 GLN A 36 1.546 -6.637 -8.670 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.462 -6.230 -9.986 1.00 0.00 H new ATOM 0 HG2 GLN A 36 3.027 -4.852 -9.176 1.00 0.00 H new ATOM 0 HG3 GLN A 36 2.629 -5.595 -10.712 1.00 0.00 H new ATOM 0 HE21 GLN A 36 3.509 -2.844 -10.289 1.00 0.00 H new ATOM 0 HE22 GLN A 36 2.193 -1.833 -10.895 1.00 0.00 H new ATOM 550 N GLU A 37 -1.914 -3.971 -8.685 1.00 0.00 N ATOM 551 CA GLU A 37 -3.333 -3.963 -9.021 1.00 0.00 C ATOM 552 C GLU A 37 -3.533 -3.999 -10.534 1.00 0.00 C ATOM 553 O GLU A 37 -2.569 -4.019 -11.297 1.00 0.00 O ATOM 554 CB GLU A 37 -4.012 -2.724 -8.435 1.00 0.00 C ATOM 555 CG GLU A 37 -4.139 -2.758 -6.920 1.00 0.00 C ATOM 556 CD GLU A 37 -5.330 -3.571 -6.453 1.00 0.00 C ATOM 557 OE1 GLU A 37 -6.352 -2.961 -6.074 1.00 0.00 O ATOM 558 OE2 GLU A 37 -5.241 -4.817 -6.467 1.00 0.00 O ATOM 0 H GLU A 37 -1.517 -3.048 -8.507 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.788 -4.855 -8.590 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.445 -1.839 -8.724 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -5.005 -2.623 -8.872 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.228 -3.176 -6.492 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -4.229 -1.739 -6.544 1.00 0.00 H new ATOM 565 N SER A 38 -4.793 -4.008 -10.958 1.00 0.00 N ATOM 566 CA SER A 38 -5.122 -4.045 -12.377 1.00 0.00 C ATOM 567 C SER A 38 -5.721 -2.719 -12.832 1.00 0.00 C ATOM 568 O SER A 38 -6.209 -2.598 -13.956 1.00 0.00 O ATOM 569 CB SER A 38 -6.100 -5.185 -12.666 1.00 0.00 C ATOM 570 OG SER A 38 -5.477 -6.447 -12.500 1.00 0.00 O ATOM 0 H SER A 38 -5.603 -3.990 -10.338 1.00 0.00 H new ATOM 0 HA SER A 38 -4.200 -4.216 -12.933 1.00 0.00 H new ATOM 0 HB2 SER A 38 -6.959 -5.109 -11.999 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.479 -5.094 -13.684 1.00 0.00 H new ATOM 0 HG SER A 38 -6.124 -7.159 -12.689 1.00 0.00 H new ATOM 576 N ASN A 39 -5.681 -1.724 -11.950 1.00 0.00 N ATOM 577 CA ASN A 39 -6.220 -0.406 -12.260 1.00 0.00 C ATOM 578 C ASN A 39 -5.117 0.535 -12.739 1.00 0.00 C ATOM 579 O ASN A 39 -5.357 1.716 -12.984 1.00 0.00 O ATOM 580 CB ASN A 39 -6.911 0.187 -11.030 1.00 0.00 C ATOM 581 CG ASN A 39 -7.720 1.426 -11.363 1.00 0.00 C ATOM 582 OD1 ASN A 39 -8.814 1.336 -11.920 1.00 0.00 O ATOM 583 ND2 ASN A 39 -7.182 2.591 -11.022 1.00 0.00 N ATOM 0 H ASN A 39 -5.281 -1.807 -11.015 1.00 0.00 H new ATOM 0 HA ASN A 39 -6.950 -0.519 -13.061 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -7.566 -0.563 -10.588 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.161 0.437 -10.280 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -7.679 3.460 -11.220 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -6.272 2.617 -10.562 1.00 0.00 H new ATOM 590 N GLY A 40 -3.907 -0.001 -12.870 1.00 0.00 N ATOM 591 CA GLY A 40 -2.785 0.803 -13.320 1.00 0.00 C ATOM 592 C GLY A 40 -1.938 1.311 -12.169 1.00 0.00 C ATOM 593 O GLY A 40 -0.882 1.907 -12.382 1.00 0.00 O ATOM 0 H GLY A 40 -3.684 -0.977 -12.673 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.163 0.210 -13.991 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -3.157 1.651 -13.895 1.00 0.00 H new ATOM 597 N THR A 41 -2.400 1.074 -10.945 1.00 0.00 N ATOM 598 CA THR A 41 -1.680 1.514 -9.759 1.00 0.00 C ATOM 599 C THR A 41 -1.339 0.335 -8.854 1.00 0.00 C ATOM 600 O THR A 41 -1.301 -0.812 -9.301 1.00 0.00 O ATOM 601 CB THR A 41 -2.495 2.544 -8.954 1.00 0.00 C ATOM 602 OG1 THR A 41 -1.670 3.148 -7.952 1.00 0.00 O ATOM 603 CG2 THR A 41 -3.699 1.886 -8.298 1.00 0.00 C ATOM 0 H THR A 41 -3.270 0.579 -10.750 1.00 0.00 H new ATOM 0 HA THR A 41 -0.759 1.982 -10.106 1.00 0.00 H new ATOM 0 HB THR A 41 -2.849 3.312 -9.642 1.00 0.00 H new ATOM 0 HG1 THR A 41 -1.237 3.945 -8.322 1.00 0.00 H new ATOM 0 HG21 THR A 41 -4.260 2.632 -7.735 1.00 0.00 H new ATOM 0 HG22 THR A 41 -4.340 1.453 -9.066 1.00 0.00 H new ATOM 0 HG23 THR A 41 -3.361 1.100 -7.622 1.00 0.00 H new ATOM 611 N TRP A 42 -1.092 0.623 -7.582 1.00 0.00 N ATOM 612 CA TRP A 42 -0.755 -0.416 -6.614 1.00 0.00 C ATOM 613 C TRP A 42 -1.386 -0.120 -5.258 1.00 0.00 C ATOM 614 O TRP A 42 -1.618 1.038 -4.910 1.00 0.00 O ATOM 615 CB TRP A 42 0.763 -0.534 -6.471 1.00 0.00 C ATOM 616 CG TRP A 42 1.417 0.736 -6.017 1.00 0.00 C ATOM 617 CD1 TRP A 42 1.992 1.689 -6.808 1.00 0.00 C ATOM 618 CD2 TRP A 42 1.566 1.188 -4.667 1.00 0.00 C ATOM 619 NE1 TRP A 42 2.489 2.707 -6.030 1.00 0.00 N ATOM 620 CE2 TRP A 42 2.239 2.425 -4.714 1.00 0.00 C ATOM 621 CE3 TRP A 42 1.195 0.671 -3.423 1.00 0.00 C ATOM 622 CZ2 TRP A 42 2.549 3.148 -3.564 1.00 0.00 C ATOM 623 CZ3 TRP A 42 1.502 1.389 -2.284 1.00 0.00 C ATOM 624 CH2 TRP A 42 2.172 2.617 -2.360 1.00 0.00 C ATOM 0 H TRP A 42 -1.118 1.567 -7.196 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.152 -1.363 -6.979 1.00 0.00 H new ATOM 0 HB2 TRP A 42 0.993 -1.327 -5.760 1.00 0.00 H new ATOM 0 HB3 TRP A 42 1.189 -0.831 -7.429 1.00 0.00 H new ATOM 0 HD1 TRP A 42 2.048 1.649 -7.886 1.00 0.00 H new ATOM 0 HE1 TRP A 42 2.967 3.539 -6.377 1.00 0.00 H new ATOM 0 HE3 TRP A 42 0.677 -0.274 -3.353 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 3.068 4.093 -3.621 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.221 0.997 -1.318 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.395 3.155 -1.451 1.00 0.00 H new ATOM 635 N ARG A 43 -1.659 -1.174 -4.495 1.00 0.00 N ATOM 636 CA ARG A 43 -2.264 -1.027 -3.176 1.00 0.00 C ATOM 637 C ARG A 43 -1.617 -1.977 -2.174 1.00 0.00 C ATOM 638 O ARG A 43 -1.429 -3.161 -2.456 1.00 0.00 O ATOM 639 CB ARG A 43 -3.769 -1.291 -3.250 1.00 0.00 C ATOM 640 CG ARG A 43 -4.566 -0.124 -3.806 1.00 0.00 C ATOM 641 CD ARG A 43 -5.486 0.475 -2.753 1.00 0.00 C ATOM 642 NE ARG A 43 -6.732 -0.276 -2.624 1.00 0.00 N ATOM 643 CZ ARG A 43 -7.804 0.183 -1.989 1.00 0.00 C ATOM 644 NH1 ARG A 43 -7.783 1.384 -1.427 1.00 0.00 N ATOM 645 NH2 ARG A 43 -8.901 -0.560 -1.914 1.00 0.00 N ATOM 0 H ARG A 43 -1.471 -2.139 -4.768 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.099 -0.004 -2.839 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.945 -2.169 -3.872 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.137 -1.528 -2.252 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.883 0.642 -4.173 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -5.157 -0.459 -4.659 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.973 0.494 -1.792 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.711 1.509 -3.014 1.00 0.00 H new ATOM 0 HE ARG A 43 -6.781 -1.204 -3.045 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -6.942 1.958 -1.482 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -8.608 1.734 -0.940 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -8.921 -1.485 -2.344 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -9.724 -0.207 -1.426 1.00 0.00 H new ATOM 659 N CYS A 44 -1.279 -1.451 -1.001 1.00 0.00 N ATOM 660 CA CYS A 44 -0.652 -2.251 0.045 1.00 0.00 C ATOM 661 C CYS A 44 -1.385 -3.577 0.228 1.00 0.00 C ATOM 662 O CYS A 44 -2.482 -3.770 -0.295 1.00 0.00 O ATOM 663 CB CYS A 44 -0.636 -1.479 1.366 1.00 0.00 C ATOM 664 SG CYS A 44 -2.279 -1.260 2.119 1.00 0.00 S ATOM 0 H CYS A 44 -1.429 -0.474 -0.751 1.00 0.00 H new ATOM 0 HA CYS A 44 0.374 -2.461 -0.258 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.009 -2.002 2.072 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.193 -0.498 1.196 1.00 0.00 H new ATOM 0 HG CYS A 44 -2.406 -0.035 2.535 1.00 0.00 H new ATOM 669 N LYS A 45 -0.769 -4.488 0.973 1.00 0.00 N ATOM 670 CA LYS A 45 -1.361 -5.797 1.227 1.00 0.00 C ATOM 671 C LYS A 45 -2.544 -5.682 2.183 1.00 0.00 C ATOM 672 O LYS A 45 -3.255 -6.657 2.428 1.00 0.00 O ATOM 673 CB LYS A 45 -0.314 -6.750 1.807 1.00 0.00 C ATOM 674 CG LYS A 45 1.111 -6.396 1.418 1.00 0.00 C ATOM 675 CD LYS A 45 2.046 -7.581 1.595 1.00 0.00 C ATOM 676 CE LYS A 45 2.105 -8.437 0.339 1.00 0.00 C ATOM 677 NZ LYS A 45 2.801 -9.731 0.581 1.00 0.00 N ATOM 0 H LYS A 45 0.140 -4.344 1.412 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.720 -6.196 0.278 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -0.396 -6.749 2.894 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.532 -7.764 1.472 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.134 -6.064 0.380 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.459 -5.562 2.027 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.046 -7.223 1.840 1.00 0.00 H new ATOM 0 HD3 LYS A 45 1.710 -8.189 2.435 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.093 -8.630 -0.017 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.621 -7.889 -0.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.820 -10.285 -0.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.775 -9.548 0.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.295 -10.266 1.315 1.00 0.00 H new ATOM 691 N VAL A 46 -2.751 -4.484 2.721 1.00 0.00 N ATOM 692 CA VAL A 46 -3.850 -4.240 3.648 1.00 0.00 C ATOM 693 C VAL A 46 -5.040 -3.607 2.936 1.00 0.00 C ATOM 694 O VAL A 46 -6.163 -3.628 3.440 1.00 0.00 O ATOM 695 CB VAL A 46 -3.413 -3.328 4.809 1.00 0.00 C ATOM 696 CG1 VAL A 46 -4.478 -3.297 5.895 1.00 0.00 C ATOM 697 CG2 VAL A 46 -2.077 -3.786 5.373 1.00 0.00 C ATOM 0 H VAL A 46 -2.171 -3.667 2.531 1.00 0.00 H new ATOM 0 HA VAL A 46 -4.146 -5.209 4.050 1.00 0.00 H new ATOM 0 HB VAL A 46 -3.291 -2.315 4.425 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.151 -2.647 6.707 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.411 -2.916 5.479 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.636 -4.305 6.278 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -1.784 -3.130 6.193 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -2.169 -4.808 5.741 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.320 -3.749 4.590 1.00 0.00 H new ATOM 707 N CYS A 47 -4.786 -3.040 1.761 1.00 0.00 N ATOM 708 CA CYS A 47 -5.835 -2.399 0.979 1.00 0.00 C ATOM 709 C CYS A 47 -6.298 -3.306 -0.158 1.00 0.00 C ATOM 710 O CYS A 47 -7.479 -3.329 -0.506 1.00 0.00 O ATOM 711 CB CYS A 47 -5.337 -1.068 0.412 1.00 0.00 C ATOM 712 SG CYS A 47 -5.313 0.293 1.622 1.00 0.00 S ATOM 0 H CYS A 47 -3.862 -3.012 1.330 1.00 0.00 H new ATOM 0 HA CYS A 47 -6.682 -2.212 1.639 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -4.330 -1.207 0.018 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.971 -0.783 -0.427 1.00 0.00 H new ATOM 0 HG CYS A 47 -4.245 0.201 2.357 1.00 0.00 H new ATOM 717 N ALA A 48 -5.361 -4.053 -0.731 1.00 0.00 N ATOM 718 CA ALA A 48 -5.672 -4.964 -1.825 1.00 0.00 C ATOM 719 C ALA A 48 -6.432 -6.187 -1.322 1.00 0.00 C ATOM 720 O ALA A 48 -7.274 -6.742 -2.029 1.00 0.00 O ATOM 721 CB ALA A 48 -4.397 -5.390 -2.537 1.00 0.00 C ATOM 0 H ALA A 48 -4.379 -4.045 -0.455 1.00 0.00 H new ATOM 0 HA ALA A 48 -6.311 -4.436 -2.533 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.645 -6.070 -3.352 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.894 -4.511 -2.939 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -3.737 -5.895 -1.831 1.00 0.00 H new ATOM 727 N LYS A 49 -6.130 -6.602 -0.097 1.00 0.00 N ATOM 728 CA LYS A 49 -6.784 -7.760 0.502 1.00 0.00 C ATOM 729 C LYS A 49 -8.249 -7.460 0.805 1.00 0.00 C ATOM 730 O LYS A 49 -9.094 -8.355 0.779 1.00 0.00 O ATOM 731 CB LYS A 49 -6.061 -8.173 1.786 1.00 0.00 C ATOM 732 CG LYS A 49 -5.203 -9.416 1.629 1.00 0.00 C ATOM 733 CD LYS A 49 -4.060 -9.435 2.628 1.00 0.00 C ATOM 734 CE LYS A 49 -3.716 -10.854 3.054 1.00 0.00 C ATOM 735 NZ LYS A 49 -2.286 -10.982 3.454 1.00 0.00 N ATOM 0 H LYS A 49 -5.436 -6.154 0.501 1.00 0.00 H new ATOM 0 HA LYS A 49 -6.739 -8.582 -0.213 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -5.432 -7.348 2.120 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -6.799 -8.348 2.568 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -5.820 -10.304 1.764 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -4.803 -9.457 0.616 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -3.182 -8.963 2.187 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -4.331 -8.847 3.504 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -4.354 -11.148 3.888 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -3.927 -11.541 2.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -2.091 -11.964 3.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -1.677 -10.726 2.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -2.091 -10.346 4.253 1.00 0.00 H new