USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 210 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 33 ASP C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 33 ASP C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 153:sc= -0.138 (180deg=-0.309) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 25:sc= 0.221 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0275) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 144:sc= 0.842 (180deg=0.207) USER MOD Single : A 24 TYR OH : rot 150:sc= -0.506 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 THR OG1 : rot 84:sc= 0.0844 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.893 1.058 -6.142 1.00 0.00 N ATOM 2 CA CYS A 1 0.838 -0.392 -6.153 1.00 0.00 C ATOM 3 C CYS A 1 -0.570 -0.842 -6.502 1.00 0.00 C ATOM 4 O CYS A 1 -1.542 -0.390 -5.896 1.00 0.00 O ATOM 5 CB CYS A 1 1.243 -0.977 -4.794 1.00 0.00 C ATOM 6 SG CYS A 1 2.862 -0.419 -4.181 1.00 0.00 S ATOM 0 H3 CYS A 1 1.646 1.372 -5.497 1.00 0.00 H new ATOM 0 HA CYS A 1 1.543 -0.755 -6.901 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.481 -0.716 -4.059 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.253 -2.064 -4.870 1.00 0.00 H new ATOM 11 N GLY A 2 -0.669 -1.745 -7.468 1.00 0.00 N ATOM 12 CA GLY A 2 -1.961 -2.273 -7.887 1.00 0.00 C ATOM 13 C GLY A 2 -2.515 -3.242 -6.864 1.00 0.00 C ATOM 14 O GLY A 2 -2.745 -4.412 -7.157 1.00 0.00 O ATOM 0 H GLY A 2 0.129 -2.127 -7.976 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.663 -1.452 -8.031 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.857 -2.776 -8.849 1.00 0.00 H new ATOM 18 N GLU A 3 -2.678 -2.743 -5.655 1.00 0.00 N ATOM 19 CA GLU A 3 -3.153 -3.529 -4.537 1.00 0.00 C ATOM 20 C GLU A 3 -4.584 -3.212 -4.152 1.00 0.00 C ATOM 21 O GLU A 3 -5.234 -2.347 -4.739 1.00 0.00 O ATOM 22 CB GLU A 3 -2.243 -3.277 -3.344 1.00 0.00 C ATOM 23 CG GLU A 3 -1.099 -4.253 -3.257 1.00 0.00 C ATOM 24 CD GLU A 3 -1.511 -5.511 -2.538 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.607 -6.030 -2.819 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.744 -5.970 -1.681 1.00 0.00 O ATOM 0 H GLU A 3 -2.482 -1.770 -5.420 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.133 -4.576 -4.840 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.845 -2.264 -3.406 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.831 -3.333 -2.428 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.752 -4.501 -4.260 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.261 -3.790 -2.735 1.00 0.00 H new ATOM 33 N SER A 4 -5.054 -3.923 -3.143 1.00 0.00 N ATOM 34 CA SER A 4 -6.395 -3.753 -2.626 1.00 0.00 C ATOM 35 C SER A 4 -6.422 -4.086 -1.137 1.00 0.00 C ATOM 36 O SER A 4 -6.767 -5.199 -0.742 1.00 0.00 O ATOM 37 CB SER A 4 -7.382 -4.641 -3.392 1.00 0.00 C ATOM 38 OG SER A 4 -7.418 -4.293 -4.766 1.00 0.00 O ATOM 0 H SER A 4 -4.511 -4.638 -2.658 1.00 0.00 H new ATOM 0 HA SER A 4 -6.696 -2.714 -2.761 1.00 0.00 H new ATOM 0 HB2 SER A 4 -7.094 -5.687 -3.286 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.378 -4.539 -2.961 1.00 0.00 H new ATOM 0 HG SER A 4 -8.053 -4.874 -5.234 1.00 0.00 H new ATOM 44 N CYS A 5 -6.050 -3.110 -0.315 1.00 0.00 N ATOM 45 CA CYS A 5 -6.027 -3.272 1.138 1.00 0.00 C ATOM 46 C CYS A 5 -7.445 -3.294 1.706 1.00 0.00 C ATOM 47 O CYS A 5 -7.792 -2.492 2.571 1.00 0.00 O ATOM 48 CB CYS A 5 -5.219 -2.140 1.778 1.00 0.00 C ATOM 49 SG CYS A 5 -5.534 -0.499 1.047 1.00 0.00 S ATOM 0 H CYS A 5 -5.757 -2.187 -0.634 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.552 -4.225 1.371 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.447 -2.102 2.843 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.157 -2.369 1.687 1.00 0.00 H new ATOM 54 N PHE A 6 -8.265 -4.216 1.211 1.00 0.00 N ATOM 55 CA PHE A 6 -9.642 -4.341 1.665 1.00 0.00 C ATOM 56 C PHE A 6 -9.696 -4.599 3.166 1.00 0.00 C ATOM 57 O PHE A 6 -10.598 -4.117 3.852 1.00 0.00 O ATOM 58 CB PHE A 6 -10.392 -5.434 0.880 1.00 0.00 C ATOM 59 CG PHE A 6 -9.624 -6.715 0.663 1.00 0.00 C ATOM 60 CD1 PHE A 6 -9.298 -7.548 1.723 1.00 0.00 C ATOM 61 CD2 PHE A 6 -9.243 -7.092 -0.616 1.00 0.00 C ATOM 62 CE1 PHE A 6 -8.605 -8.724 1.513 1.00 0.00 C ATOM 63 CE2 PHE A 6 -8.551 -8.268 -0.832 1.00 0.00 C ATOM 64 CZ PHE A 6 -8.231 -9.085 0.234 1.00 0.00 C ATOM 0 H PHE A 6 -7.997 -4.889 0.493 1.00 0.00 H new ATOM 0 HA PHE A 6 -10.148 -3.395 1.470 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -11.316 -5.669 1.409 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -10.675 -5.030 -0.092 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -9.590 -7.273 2.726 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.491 -6.458 -1.454 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -8.356 -9.361 2.349 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.261 -8.548 -1.834 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.689 -10.004 0.068 1.00 0.00 H new ATOM 74 N LEU A 7 -8.708 -5.332 3.667 1.00 0.00 N ATOM 75 CA LEU A 7 -8.620 -5.642 5.088 1.00 0.00 C ATOM 76 C LEU A 7 -7.694 -4.646 5.789 1.00 0.00 C ATOM 77 O LEU A 7 -7.121 -4.936 6.836 1.00 0.00 O ATOM 78 CB LEU A 7 -8.111 -7.077 5.277 1.00 0.00 C ATOM 79 CG LEU A 7 -8.244 -7.648 6.692 1.00 0.00 C ATOM 80 CD1 LEU A 7 -9.707 -7.736 7.100 1.00 0.00 C ATOM 81 CD2 LEU A 7 -7.581 -9.014 6.780 1.00 0.00 C ATOM 0 H LEU A 7 -7.952 -5.725 3.105 1.00 0.00 H new ATOM 0 HA LEU A 7 -9.611 -5.561 5.534 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -8.652 -7.728 4.590 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.060 -7.111 4.988 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.737 -6.974 7.383 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -9.780 -8.144 8.108 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -10.151 -6.741 7.078 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -10.240 -8.386 6.406 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.685 -9.404 7.792 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.059 -9.696 6.077 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.523 -8.922 6.534 1.00 0.00 H new ATOM 93 N GLY A 8 -7.551 -3.466 5.195 1.00 0.00 N ATOM 94 CA GLY A 8 -6.698 -2.435 5.763 1.00 0.00 C ATOM 95 C GLY A 8 -5.225 -2.648 5.467 1.00 0.00 C ATOM 96 O GLY A 8 -4.494 -1.697 5.206 1.00 0.00 O ATOM 0 H GLY A 8 -8.013 -3.203 4.325 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.004 -1.464 5.373 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.844 -2.405 6.843 1.00 0.00 H new ATOM 100 N THR A 9 -4.786 -3.894 5.517 1.00 0.00 N ATOM 101 CA THR A 9 -3.395 -4.222 5.266 1.00 0.00 C ATOM 102 C THR A 9 -3.180 -4.648 3.816 1.00 0.00 C ATOM 103 O THR A 9 -4.058 -5.253 3.193 1.00 0.00 O ATOM 104 CB THR A 9 -2.897 -5.333 6.221 1.00 0.00 C ATOM 105 OG1 THR A 9 -1.494 -5.562 6.029 1.00 0.00 O ATOM 106 CG2 THR A 9 -3.661 -6.634 6.007 1.00 0.00 C ATOM 0 H THR A 9 -5.377 -4.698 5.730 1.00 0.00 H new ATOM 0 HA THR A 9 -2.814 -3.319 5.453 1.00 0.00 H new ATOM 0 HB THR A 9 -3.074 -4.995 7.242 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.191 -6.266 6.640 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.286 -7.393 6.694 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.722 -6.468 6.194 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.522 -6.973 4.980 1.00 0.00 H new ATOM 114 N CYS A 10 -2.006 -4.334 3.294 1.00 0.00 N ATOM 115 CA CYS A 10 -1.646 -4.692 1.933 1.00 0.00 C ATOM 116 C CYS A 10 -0.780 -5.948 1.962 1.00 0.00 C ATOM 117 O CYS A 10 -0.145 -6.239 2.978 1.00 0.00 O ATOM 118 CB CYS A 10 -0.888 -3.545 1.260 1.00 0.00 C ATOM 119 SG CYS A 10 -1.679 -1.913 1.458 1.00 0.00 S ATOM 0 H CYS A 10 -1.279 -3.826 3.799 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.552 -4.884 1.359 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.121 -3.500 1.670 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.790 -3.763 0.196 1.00 0.00 H new ATOM 124 N TYR A 11 -0.752 -6.685 0.866 1.00 0.00 N ATOM 125 CA TYR A 11 0.046 -7.900 0.786 1.00 0.00 C ATOM 126 C TYR A 11 1.450 -7.578 0.285 1.00 0.00 C ATOM 127 O TYR A 11 2.440 -8.141 0.762 1.00 0.00 O ATOM 128 CB TYR A 11 -0.622 -8.931 -0.134 1.00 0.00 C ATOM 129 CG TYR A 11 -1.965 -9.430 0.365 1.00 0.00 C ATOM 130 CD1 TYR A 11 -3.062 -8.578 0.459 1.00 0.00 C ATOM 131 CD2 TYR A 11 -2.133 -10.755 0.746 1.00 0.00 C ATOM 132 CE1 TYR A 11 -4.283 -9.034 0.918 1.00 0.00 C ATOM 133 CE2 TYR A 11 -3.352 -11.218 1.204 1.00 0.00 C ATOM 134 CZ TYR A 11 -4.423 -10.355 1.288 1.00 0.00 C ATOM 135 OH TYR A 11 -5.638 -10.812 1.746 1.00 0.00 O ATOM 0 H TYR A 11 -1.273 -6.465 0.017 1.00 0.00 H new ATOM 0 HA TYR A 11 0.118 -8.328 1.786 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.755 -8.488 -1.121 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.048 -9.782 -0.254 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.957 -7.543 0.168 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.297 -11.435 0.683 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.123 -8.359 0.987 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.465 -12.252 1.495 1.00 0.00 H new ATOM 0 HH TYR A 11 -6.355 -10.246 1.391 1.00 0.00 H new ATOM 145 N THR A 12 1.526 -6.668 -0.680 1.00 0.00 N ATOM 146 CA THR A 12 2.793 -6.258 -1.257 1.00 0.00 C ATOM 147 C THR A 12 3.587 -5.413 -0.264 1.00 0.00 C ATOM 148 O THR A 12 3.208 -4.284 0.065 1.00 0.00 O ATOM 149 CB THR A 12 2.580 -5.472 -2.570 1.00 0.00 C ATOM 150 OG1 THR A 12 1.646 -6.173 -3.402 1.00 0.00 O ATOM 151 CG2 THR A 12 3.894 -5.304 -3.319 1.00 0.00 C ATOM 0 H THR A 12 0.714 -6.198 -1.080 1.00 0.00 H new ATOM 0 HA THR A 12 3.361 -7.160 -1.486 1.00 0.00 H new ATOM 0 HB THR A 12 2.191 -4.485 -2.322 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.510 -5.673 -4.234 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.719 -4.748 -4.240 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.602 -4.759 -2.694 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.304 -6.285 -3.560 1.00 0.00 H new ATOM 159 N LYS A 13 4.688 -5.980 0.216 1.00 0.00 N ATOM 160 CA LYS A 13 5.543 -5.306 1.180 1.00 0.00 C ATOM 161 C LYS A 13 6.096 -4.021 0.594 1.00 0.00 C ATOM 162 O LYS A 13 6.528 -3.982 -0.556 1.00 0.00 O ATOM 163 CB LYS A 13 6.686 -6.221 1.643 1.00 0.00 C ATOM 164 CG LYS A 13 6.238 -7.377 2.534 1.00 0.00 C ATOM 165 CD LYS A 13 5.519 -8.463 1.744 1.00 0.00 C ATOM 166 CE LYS A 13 4.882 -9.498 2.660 1.00 0.00 C ATOM 167 NZ LYS A 13 5.890 -10.201 3.499 1.00 0.00 N ATOM 0 H LYS A 13 5.009 -6.911 -0.050 1.00 0.00 H new ATOM 0 HA LYS A 13 4.936 -5.059 2.051 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.190 -6.627 0.766 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.419 -5.623 2.184 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.106 -7.807 3.033 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.577 -6.998 3.314 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.751 -8.009 1.118 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.226 -8.955 1.075 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.152 -9.010 3.305 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.339 -10.228 2.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.421 -10.943 4.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.611 -10.633 2.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.344 -9.520 4.141 1.00 0.00 H new ATOM 181 N GLY A 14 6.041 -2.964 1.384 1.00 0.00 N ATOM 182 CA GLY A 14 6.499 -1.676 0.928 1.00 0.00 C ATOM 183 C GLY A 14 5.330 -0.797 0.558 1.00 0.00 C ATOM 184 O GLY A 14 5.387 0.423 0.705 1.00 0.00 O ATOM 0 H GLY A 14 5.684 -2.977 2.340 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.089 -1.196 1.709 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.154 -1.801 0.066 1.00 0.00 H new ATOM 188 N CYS A 15 4.258 -1.428 0.090 1.00 0.00 N ATOM 189 CA CYS A 15 3.053 -0.710 -0.290 1.00 0.00 C ATOM 190 C CYS A 15 2.162 -0.513 0.931 1.00 0.00 C ATOM 191 O CYS A 15 1.736 -1.480 1.561 1.00 0.00 O ATOM 192 CB CYS A 15 2.316 -1.475 -1.394 1.00 0.00 C ATOM 193 SG CYS A 15 3.364 -1.851 -2.836 1.00 0.00 S ATOM 0 H CYS A 15 4.202 -2.439 -0.034 1.00 0.00 H new ATOM 0 HA CYS A 15 3.322 0.272 -0.679 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.928 -2.407 -0.983 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.457 -0.889 -1.721 1.00 0.00 H new ATOM 198 N SER A 16 1.901 0.739 1.273 1.00 0.00 N ATOM 199 CA SER A 16 1.083 1.060 2.430 1.00 0.00 C ATOM 200 C SER A 16 -0.281 1.582 2.004 1.00 0.00 C ATOM 201 O SER A 16 -0.380 2.400 1.091 1.00 0.00 O ATOM 202 CB SER A 16 1.801 2.095 3.296 1.00 0.00 C ATOM 203 OG SER A 16 3.115 1.665 3.613 1.00 0.00 O ATOM 0 H SER A 16 2.246 1.552 0.763 1.00 0.00 H new ATOM 0 HA SER A 16 0.928 0.150 3.010 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.843 3.049 2.770 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.237 2.261 4.214 1.00 0.00 H new ATOM 0 HG SER A 16 3.557 2.343 4.166 1.00 0.00 H new ATOM 209 N CYS A 17 -1.322 1.103 2.665 1.00 0.00 N ATOM 210 CA CYS A 17 -2.687 1.516 2.362 1.00 0.00 C ATOM 211 C CYS A 17 -2.876 2.991 2.708 1.00 0.00 C ATOM 212 O CYS A 17 -2.418 3.453 3.755 1.00 0.00 O ATOM 213 CB CYS A 17 -3.673 0.650 3.152 1.00 0.00 C ATOM 214 SG CYS A 17 -5.412 0.782 2.618 1.00 0.00 S ATOM 0 H CYS A 17 -1.249 0.422 3.421 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.876 1.384 1.297 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.362 -0.392 3.073 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.610 0.923 4.205 1.00 0.00 H new ATOM 219 N GLY A 18 -3.530 3.728 1.823 1.00 0.00 N ATOM 220 CA GLY A 18 -3.744 5.138 2.057 1.00 0.00 C ATOM 221 C GLY A 18 -4.945 5.679 1.302 1.00 0.00 C ATOM 222 O GLY A 18 -5.937 4.967 1.143 1.00 0.00 O ATOM 0 H GLY A 18 -3.916 3.374 0.948 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.884 5.308 3.125 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.853 5.691 1.760 1.00 0.00 H new ATOM 226 N GLU A 19 -4.850 6.941 0.855 1.00 0.00 N ATOM 227 CA GLU A 19 -5.927 7.625 0.129 1.00 0.00 C ATOM 228 C GLU A 19 -6.638 6.716 -0.871 1.00 0.00 C ATOM 229 O GLU A 19 -6.000 5.967 -1.612 1.00 0.00 O ATOM 230 CB GLU A 19 -5.369 8.857 -0.587 1.00 0.00 C ATOM 231 CG GLU A 19 -6.437 9.713 -1.247 1.00 0.00 C ATOM 232 CD GLU A 19 -5.868 10.964 -1.881 1.00 0.00 C ATOM 233 OE1 GLU A 19 -5.031 10.837 -2.797 1.00 0.00 O ATOM 234 OE2 GLU A 19 -6.259 12.070 -1.457 1.00 0.00 O ATOM 0 H GLU A 19 -4.019 7.517 0.989 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.670 7.926 0.867 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.819 9.466 0.131 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.655 8.534 -1.344 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -6.950 9.125 -2.008 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.184 9.994 -0.504 1.00 0.00 H new ATOM 241 N TRP A 20 -7.975 6.793 -0.859 1.00 0.00 N ATOM 242 CA TRP A 20 -8.833 5.992 -1.736 1.00 0.00 C ATOM 243 C TRP A 20 -8.650 4.502 -1.435 1.00 0.00 C ATOM 244 O TRP A 20 -8.926 3.644 -2.271 1.00 0.00 O ATOM 245 CB TRP A 20 -8.522 6.296 -3.211 1.00 0.00 C ATOM 246 CG TRP A 20 -9.586 5.843 -4.167 1.00 0.00 C ATOM 247 CD1 TRP A 20 -9.418 5.043 -5.260 1.00 0.00 C ATOM 248 CD2 TRP A 20 -10.980 6.170 -4.119 1.00 0.00 C ATOM 249 NE1 TRP A 20 -10.623 4.849 -5.891 1.00 0.00 N ATOM 250 CE2 TRP A 20 -11.597 5.531 -5.211 1.00 0.00 C ATOM 251 CE3 TRP A 20 -11.767 6.940 -3.258 1.00 0.00 C ATOM 252 CZ2 TRP A 20 -12.962 5.639 -5.463 1.00 0.00 C ATOM 253 CZ3 TRP A 20 -13.122 7.047 -3.509 1.00 0.00 C ATOM 254 CH2 TRP A 20 -13.707 6.399 -4.603 1.00 0.00 C ATOM 0 H TRP A 20 -8.492 7.415 -0.238 1.00 0.00 H new ATOM 0 HA TRP A 20 -9.874 6.255 -1.548 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -8.378 7.370 -3.327 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -7.580 5.817 -3.479 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -8.476 4.624 -5.582 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -10.769 4.288 -6.730 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -11.324 7.443 -2.411 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -13.416 5.141 -6.307 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -13.739 7.640 -2.850 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -14.769 6.501 -4.772 1.00 0.00 H new ATOM 265 N LYS A 21 -8.161 4.224 -0.225 1.00 0.00 N ATOM 266 CA LYS A 21 -7.893 2.866 0.234 1.00 0.00 C ATOM 267 C LYS A 21 -6.968 2.173 -0.760 1.00 0.00 C ATOM 268 O LYS A 21 -7.181 1.021 -1.145 1.00 0.00 O ATOM 269 CB LYS A 21 -9.194 2.078 0.432 1.00 0.00 C ATOM 270 CG LYS A 21 -9.055 0.932 1.422 1.00 0.00 C ATOM 271 CD LYS A 21 -10.388 0.263 1.712 1.00 0.00 C ATOM 272 CE LYS A 21 -10.261 -0.738 2.850 1.00 0.00 C ATOM 273 NZ LYS A 21 -11.539 -1.450 3.127 1.00 0.00 N ATOM 0 H LYS A 21 -7.940 4.941 0.466 1.00 0.00 H new ATOM 0 HA LYS A 21 -7.400 2.909 1.205 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -9.973 2.757 0.779 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.521 1.682 -0.529 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -8.358 0.194 1.026 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -8.628 1.307 2.352 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.130 1.019 1.969 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.747 -0.244 0.816 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -9.488 -1.467 2.604 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -9.935 -0.219 3.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -11.337 -2.434 3.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -12.040 -0.975 3.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.134 -1.439 2.274 1.00 0.00 H new ATOM 287 N LEU A 22 -5.951 2.910 -1.194 1.00 0.00 N ATOM 288 CA LEU A 22 -5.000 2.399 -2.173 1.00 0.00 C ATOM 289 C LEU A 22 -3.613 2.246 -1.559 1.00 0.00 C ATOM 290 O LEU A 22 -3.154 3.111 -0.816 1.00 0.00 O ATOM 291 CB LEU A 22 -4.945 3.338 -3.381 1.00 0.00 C ATOM 292 CG LEU A 22 -4.088 2.859 -4.554 1.00 0.00 C ATOM 293 CD1 LEU A 22 -4.623 1.547 -5.110 1.00 0.00 C ATOM 294 CD2 LEU A 22 -4.045 3.922 -5.641 1.00 0.00 C ATOM 0 H LEU A 22 -5.765 3.863 -0.883 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.334 1.414 -2.499 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.962 3.499 -3.739 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.567 4.305 -3.050 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.074 2.687 -4.194 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.999 1.224 -5.943 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.607 0.787 -4.329 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.647 1.689 -5.457 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.432 3.570 -6.471 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.056 4.121 -5.996 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.616 4.839 -5.237 1.00 0.00 H new ATOM 306 N CYS A 23 -2.951 1.140 -1.870 1.00 0.00 N ATOM 307 CA CYS A 23 -1.618 0.876 -1.346 1.00 0.00 C ATOM 308 C CYS A 23 -0.544 1.538 -2.205 1.00 0.00 C ATOM 309 O CYS A 23 -0.471 1.313 -3.415 1.00 0.00 O ATOM 310 CB CYS A 23 -1.354 -0.629 -1.279 1.00 0.00 C ATOM 311 SG CYS A 23 -2.588 -1.570 -0.325 1.00 0.00 S ATOM 0 H CYS A 23 -3.316 0.411 -2.483 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.573 1.298 -0.342 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.319 -1.025 -2.294 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.370 -0.793 -0.839 1.00 0.00 H new ATOM 316 N TYR A 24 0.308 2.324 -1.567 1.00 0.00 N ATOM 317 CA TYR A 24 1.393 2.989 -2.265 1.00 0.00 C ATOM 318 C TYR A 24 2.725 2.635 -1.619 1.00 0.00 C ATOM 319 O TYR A 24 2.882 2.706 -0.401 1.00 0.00 O ATOM 320 CB TYR A 24 1.180 4.511 -2.315 1.00 0.00 C ATOM 321 CG TYR A 24 0.610 5.125 -1.049 1.00 0.00 C ATOM 322 CD1 TYR A 24 1.331 5.143 0.140 1.00 0.00 C ATOM 323 CD2 TYR A 24 -0.653 5.702 -1.055 1.00 0.00 C ATOM 324 CE1 TYR A 24 0.807 5.711 1.284 1.00 0.00 C ATOM 325 CE2 TYR A 24 -1.183 6.274 0.085 1.00 0.00 C ATOM 326 CZ TYR A 24 -0.450 6.276 1.252 1.00 0.00 C ATOM 327 OH TYR A 24 -0.977 6.844 2.390 1.00 0.00 O ATOM 0 H TYR A 24 0.268 2.516 -0.566 1.00 0.00 H new ATOM 0 HA TYR A 24 1.406 2.636 -3.296 1.00 0.00 H new ATOM 0 HB2 TYR A 24 2.135 4.989 -2.533 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.511 4.741 -3.145 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.318 4.705 0.169 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.231 5.704 -1.967 1.00 0.00 H new ATOM 0 HE1 TYR A 24 1.379 5.713 2.200 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -2.167 6.718 0.062 1.00 0.00 H new ATOM 0 HH TYR A 24 -1.582 7.574 2.141 1.00 0.00 H new ATOM 337 N GLY A 25 3.665 2.226 -2.446 1.00 0.00 N ATOM 338 CA GLY A 25 4.970 1.836 -1.970 1.00 0.00 C ATOM 339 C GLY A 25 5.806 3.009 -1.516 1.00 0.00 C ATOM 340 O GLY A 25 5.754 4.087 -2.106 1.00 0.00 O ATOM 0 H GLY A 25 3.545 2.156 -3.457 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.855 1.137 -1.142 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.497 1.306 -2.764 1.00 0.00 H new ATOM 344 N THR A 26 6.573 2.790 -0.465 1.00 0.00 N ATOM 345 CA THR A 26 7.441 3.810 0.094 1.00 0.00 C ATOM 346 C THR A 26 8.782 3.179 0.459 1.00 0.00 C ATOM 347 O THR A 26 9.149 3.074 1.630 1.00 0.00 O ATOM 348 CB THR A 26 6.804 4.464 1.339 1.00 0.00 C ATOM 349 OG1 THR A 26 5.441 4.808 1.059 1.00 0.00 O ATOM 350 CG2 THR A 26 7.567 5.716 1.756 1.00 0.00 C ATOM 0 H THR A 26 6.612 1.897 0.027 1.00 0.00 H new ATOM 0 HA THR A 26 7.590 4.591 -0.651 1.00 0.00 H new ATOM 0 HB THR A 26 6.846 3.746 2.158 1.00 0.00 H new ATOM 0 HG1 THR A 26 5.039 5.221 1.851 1.00 0.00 H new ATOM 0 HG21 THR A 26 7.095 6.154 2.635 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.598 5.452 1.992 1.00 0.00 H new ATOM 0 HG23 THR A 26 7.555 6.438 0.940 1.00 0.00 H new ATOM 358 N ASN A 27 9.505 2.741 -0.558 1.00 0.00 N ATOM 359 CA ASN A 27 10.797 2.101 -0.353 1.00 0.00 C ATOM 360 C ASN A 27 11.903 3.138 -0.344 1.00 0.00 C ATOM 361 O ASN A 27 12.139 3.804 -1.348 1.00 0.00 O ATOM 362 CB ASN A 27 11.066 1.065 -1.447 1.00 0.00 C ATOM 363 CG ASN A 27 12.431 0.419 -1.303 1.00 0.00 C ATOM 364 OD1 ASN A 27 12.731 -0.203 -0.287 1.00 0.00 O ATOM 365 ND2 ASN A 27 13.271 0.569 -2.316 1.00 0.00 N ATOM 0 H ASN A 27 9.221 2.816 -1.535 1.00 0.00 H new ATOM 0 HA ASN A 27 10.776 1.594 0.612 1.00 0.00 H new ATOM 0 HB2 ASN A 27 10.296 0.294 -1.412 1.00 0.00 H new ATOM 0 HB3 ASN A 27 10.994 1.544 -2.424 1.00 0.00 H new ATOM 0 HD21 ASN A 27 14.205 0.161 -2.269 1.00 0.00 H new ATOM 0 HD22 ASN A 27 12.984 1.093 -3.143 1.00 0.00 H new ATOM 372 N GLY A 28 12.568 3.276 0.797 1.00 0.00 N ATOM 373 CA GLY A 28 13.641 4.245 0.923 1.00 0.00 C ATOM 374 C GLY A 28 13.173 5.652 0.609 1.00 0.00 C ATOM 375 O GLY A 28 13.911 6.448 0.035 1.00 0.00 O ATOM 0 H GLY A 28 12.383 2.732 1.640 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.041 4.213 1.936 1.00 0.00 H new ATOM 0 HA3 GLY A 28 14.455 3.975 0.250 1.00 0.00 H new ATOM 379 N GLY A 29 11.933 5.950 0.980 1.00 0.00 N ATOM 380 CA GLY A 29 11.375 7.263 0.724 1.00 0.00 C ATOM 381 C GLY A 29 10.822 7.403 -0.684 1.00 0.00 C ATOM 382 O GLY A 29 10.224 8.423 -1.018 1.00 0.00 O ATOM 0 H GLY A 29 11.303 5.303 1.455 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.580 7.462 1.443 1.00 0.00 H new ATOM 0 HA3 GLY A 29 12.145 8.018 0.884 1.00 0.00 H new ATOM 386 N THR A 30 11.009 6.381 -1.511 1.00 0.00 N ATOM 387 CA THR A 30 10.510 6.417 -2.874 1.00 0.00 C ATOM 388 C THR A 30 9.053 5.988 -2.909 1.00 0.00 C ATOM 389 O THR A 30 8.702 4.894 -2.460 1.00 0.00 O ATOM 390 CB THR A 30 11.330 5.504 -3.800 1.00 0.00 C ATOM 391 OG1 THR A 30 12.731 5.741 -3.601 1.00 0.00 O ATOM 392 CG2 THR A 30 10.977 5.749 -5.260 1.00 0.00 C ATOM 0 H THR A 30 11.500 5.523 -1.260 1.00 0.00 H new ATOM 0 HA THR A 30 10.603 7.443 -3.231 1.00 0.00 H new ATOM 0 HB THR A 30 11.092 4.469 -3.554 1.00 0.00 H new ATOM 0 HG1 THR A 30 13.047 5.212 -2.839 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.571 5.090 -5.893 1.00 0.00 H new ATOM 0 HG22 THR A 30 9.918 5.545 -5.417 1.00 0.00 H new ATOM 0 HG23 THR A 30 11.189 6.787 -5.516 1.00 0.00 H new ATOM 400 N ILE A 31 8.214 6.859 -3.439 1.00 0.00 N ATOM 401 CA ILE A 31 6.789 6.593 -3.539 1.00 0.00 C ATOM 402 C ILE A 31 6.444 6.027 -4.911 1.00 0.00 C ATOM 403 O ILE A 31 6.871 6.561 -5.934 1.00 0.00 O ATOM 404 CB ILE A 31 5.961 7.880 -3.306 1.00 0.00 C ATOM 405 CG1 ILE A 31 6.326 8.528 -1.966 1.00 0.00 C ATOM 406 CG2 ILE A 31 4.467 7.580 -3.364 1.00 0.00 C ATOM 407 CD1 ILE A 31 5.989 7.677 -0.761 1.00 0.00 C ATOM 0 H ILE A 31 8.498 7.766 -3.810 1.00 0.00 H new ATOM 0 HA ILE A 31 6.540 5.864 -2.767 1.00 0.00 H new ATOM 0 HB ILE A 31 6.201 8.584 -4.103 1.00 0.00 H new ATOM 0 HG12 ILE A 31 7.394 8.745 -1.958 1.00 0.00 H new ATOM 0 HG13 ILE A 31 5.806 9.482 -1.881 1.00 0.00 H new ATOM 0 HG21 ILE A 31 3.905 8.499 -3.198 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.215 7.173 -4.343 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.212 6.854 -2.593 1.00 0.00 H new ATOM 0 HD11 ILE A 31 6.277 8.204 0.149 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.917 7.481 -0.743 1.00 0.00 H new ATOM 0 HD13 ILE A 31 6.530 6.732 -0.820 1.00 0.00 H new ATOM 419 N PHE A 32 5.660 4.960 -4.929 1.00 0.00 N ATOM 420 CA PHE A 32 5.240 4.335 -6.174 1.00 0.00 C ATOM 421 C PHE A 32 3.899 3.641 -5.978 1.00 0.00 C ATOM 422 O PHE A 32 3.679 2.978 -4.972 1.00 0.00 O ATOM 423 CB PHE A 32 6.310 3.360 -6.699 1.00 0.00 C ATOM 424 CG PHE A 32 6.845 2.389 -5.679 1.00 0.00 C ATOM 425 CD1 PHE A 32 6.174 1.211 -5.392 1.00 0.00 C ATOM 426 CD2 PHE A 32 8.031 2.659 -5.011 1.00 0.00 C ATOM 427 CE1 PHE A 32 6.674 0.321 -4.459 1.00 0.00 C ATOM 428 CE2 PHE A 32 8.534 1.774 -4.078 1.00 0.00 C ATOM 429 CZ PHE A 32 7.856 0.604 -3.802 1.00 0.00 C ATOM 0 H PHE A 32 5.300 4.506 -4.090 1.00 0.00 H new ATOM 0 HA PHE A 32 5.119 5.110 -6.931 1.00 0.00 H new ATOM 0 HB2 PHE A 32 5.888 2.795 -7.530 1.00 0.00 H new ATOM 0 HB3 PHE A 32 7.143 3.939 -7.098 1.00 0.00 H new ATOM 0 HD1 PHE A 32 5.250 0.985 -5.903 1.00 0.00 H new ATOM 0 HD2 PHE A 32 8.567 3.572 -5.223 1.00 0.00 H new ATOM 0 HE1 PHE A 32 6.141 -0.594 -4.244 1.00 0.00 H new ATOM 0 HE2 PHE A 32 9.458 1.997 -3.565 1.00 0.00 H new ATOM 0 HZ PHE A 32 8.249 -0.090 -3.073 1.00 0.00 H new ATOM 439 N ASP A 33 2.998 3.830 -6.927 1.00 0.00 N ATOM 440 CA ASP A 33 1.662 3.247 -6.854 1.00 0.00 C ATOM 441 C ASP A 33 1.722 1.723 -6.935 1.00 0.00 C ATOM 442 O ASP A 33 2.491 1.164 -7.721 1.00 0.00 O ATOM 443 CB ASP A 33 0.790 3.794 -7.987 1.00 0.00 C ATOM 444 CG ASP A 33 -0.677 3.434 -7.832 1.00 0.00 C ATOM 445 OD1 ASP A 33 -1.056 2.918 -6.759 1.00 0.00 O ATOM 446 OD2 ASP A 33 -1.451 3.686 -8.777 1.00 0.00 O ATOM 0 H ASP A 33 3.166 4.387 -7.765 1.00 0.00 H new ATOM 0 HA ASP A 33 1.224 3.521 -5.894 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.890 4.879 -8.024 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.155 3.407 -8.938 1.00 0.00 H new TER 451 ASP A 33