USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 227 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0608 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 114:sc= 1.01 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 37 THR OG1 : rot -70:sc= 0.904 USER MOD ----------------------------------------------------------------- ATOM 46 N CYS A 4 9.334 8.726 8.553 1.00 0.00 N ATOM 47 CA CYS A 4 8.412 7.706 7.999 1.00 0.00 C ATOM 48 C CYS A 4 7.576 7.047 9.149 1.00 0.00 C ATOM 49 O CYS A 4 7.850 7.247 10.340 1.00 0.00 O ATOM 50 CB CYS A 4 9.209 6.660 7.233 1.00 0.00 C ATOM 51 SG CYS A 4 10.376 5.612 8.118 1.00 0.00 S ATOM 0 HA CYS A 4 7.715 8.184 7.311 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.494 6.005 6.735 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.764 7.179 6.452 1.00 0.00 H new ATOM 56 N ILE A 5 6.546 6.236 8.772 1.00 0.00 N ATOM 57 CA ILE A 5 5.692 5.537 9.809 1.00 0.00 C ATOM 58 C ILE A 5 6.120 4.059 9.723 1.00 0.00 C ATOM 59 O ILE A 5 5.628 3.286 8.907 1.00 0.00 O ATOM 60 CB ILE A 5 4.136 5.680 9.581 1.00 0.00 C ATOM 61 CG1 ILE A 5 3.774 7.160 9.387 1.00 0.00 C ATOM 62 CG2 ILE A 5 3.340 5.073 10.785 1.00 0.00 C ATOM 63 CD1 ILE A 5 2.339 7.406 9.016 1.00 0.00 C ATOM 0 H ILE A 5 6.285 6.048 7.804 1.00 0.00 H new ATOM 0 HA ILE A 5 5.851 5.987 10.789 1.00 0.00 H new ATOM 0 HB ILE A 5 3.861 5.126 8.683 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.996 7.699 10.308 1.00 0.00 H new ATOM 0 HG13 ILE A 5 4.414 7.579 8.610 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.270 5.183 10.606 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.584 4.016 10.887 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.610 5.598 11.701 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.172 8.477 8.899 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.114 6.899 8.078 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.689 7.021 9.802 1.00 0.00 H new ATOM 75 N ALA A 6 7.049 3.614 10.566 1.00 0.00 N ATOM 76 CA ALA A 6 7.612 2.237 10.402 1.00 0.00 C ATOM 77 C ALA A 6 6.706 1.092 10.998 1.00 0.00 C ATOM 78 O ALA A 6 7.180 -0.034 11.182 1.00 0.00 O ATOM 79 CB ALA A 6 8.986 2.261 11.101 1.00 0.00 C ATOM 0 H ALA A 6 7.429 4.148 11.347 1.00 0.00 H new ATOM 0 HA ALA A 6 7.679 2.000 9.340 1.00 0.00 H new ATOM 0 HB1 ALA A 6 9.454 1.280 11.018 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.623 3.008 10.627 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.854 2.512 12.154 1.00 0.00 H new ATOM 85 N GLU A 7 5.424 1.393 11.299 1.00 0.00 N ATOM 86 CA GLU A 7 4.523 0.499 12.077 1.00 0.00 C ATOM 87 C GLU A 7 3.099 0.304 11.552 1.00 0.00 C ATOM 88 O GLU A 7 2.504 1.216 10.998 1.00 0.00 O ATOM 89 CB GLU A 7 4.464 1.116 13.525 1.00 0.00 C ATOM 90 CG GLU A 7 5.399 0.480 14.577 1.00 0.00 C ATOM 91 CD GLU A 7 6.887 0.821 14.438 1.00 0.00 C ATOM 92 OE1 GLU A 7 7.749 -0.011 14.158 1.00 0.00 O ATOM 93 OE2 GLU A 7 7.141 2.151 14.662 1.00 0.00 O ATOM 0 H GLU A 7 4.979 2.264 11.011 1.00 0.00 H new ATOM 0 HA GLU A 7 4.944 -0.504 12.015 1.00 0.00 H new ATOM 0 HB2 GLU A 7 4.700 2.178 13.455 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.439 1.041 13.888 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.065 0.790 15.567 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.287 -0.603 14.528 1.00 0.00 H new ATOM 101 N ASP A 8 2.582 -0.919 11.856 1.00 0.00 N ATOM 102 CA ASP A 8 1.156 -1.307 11.729 1.00 0.00 C ATOM 103 C ASP A 8 0.436 -0.560 12.881 1.00 0.00 C ATOM 104 O ASP A 8 0.861 -0.457 14.039 1.00 0.00 O ATOM 105 CB ASP A 8 0.936 -2.822 11.915 1.00 0.00 C ATOM 106 CG ASP A 8 -0.520 -3.318 11.878 1.00 0.00 C ATOM 107 OD1 ASP A 8 -1.453 -2.684 11.391 1.00 0.00 O ATOM 108 OD2 ASP A 8 -0.652 -4.556 12.452 1.00 0.00 O ATOM 0 H ASP A 8 3.165 -1.680 12.205 1.00 0.00 H new ATOM 0 HA ASP A 8 0.785 -1.057 10.735 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.494 -3.345 11.138 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.371 -3.114 12.871 1.00 0.00 H new ATOM 114 N TYR A 9 -0.688 -0.047 12.438 1.00 0.00 N ATOM 115 CA TYR A 9 -1.580 0.898 13.179 1.00 0.00 C ATOM 116 C TYR A 9 -0.819 2.168 13.750 1.00 0.00 C ATOM 117 O TYR A 9 -1.310 2.796 14.694 1.00 0.00 O ATOM 118 CB TYR A 9 -2.297 0.089 14.319 1.00 0.00 C ATOM 119 CG TYR A 9 -3.054 -1.201 13.899 1.00 0.00 C ATOM 120 CD1 TYR A 9 -3.975 -1.189 12.840 1.00 0.00 C ATOM 121 CD2 TYR A 9 -2.716 -2.425 14.491 1.00 0.00 C ATOM 122 CE1 TYR A 9 -4.551 -2.376 12.394 1.00 0.00 C ATOM 123 CE2 TYR A 9 -3.306 -3.609 14.053 1.00 0.00 C ATOM 124 CZ TYR A 9 -4.224 -3.583 13.006 1.00 0.00 C ATOM 125 OH TYR A 9 -4.755 -4.755 12.534 1.00 0.00 O ATOM 0 H TYR A 9 -1.048 -0.270 11.510 1.00 0.00 H new ATOM 0 HA TYR A 9 -2.312 1.307 12.482 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -1.548 -0.184 15.063 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.007 0.754 14.811 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.239 -0.254 12.368 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -1.993 -2.451 15.293 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -5.252 -2.360 11.573 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -3.052 -4.546 14.525 1.00 0.00 H new ATOM 0 HH TYR A 9 -4.424 -5.504 13.072 1.00 0.00 H new ATOM 135 N GLY A 10 0.323 2.594 13.143 1.00 0.00 N ATOM 136 CA GLY A 10 0.968 3.895 13.430 1.00 0.00 C ATOM 137 C GLY A 10 0.198 4.984 12.693 1.00 0.00 C ATOM 138 O GLY A 10 -0.315 4.812 11.582 1.00 0.00 O ATOM 0 H GLY A 10 0.817 2.042 12.442 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.969 4.090 14.502 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.009 3.882 13.108 1.00 0.00 H new ATOM 142 N LYS A 11 0.130 6.115 13.375 1.00 0.00 N ATOM 143 CA LYS A 11 -0.782 7.209 12.943 1.00 0.00 C ATOM 144 C LYS A 11 -0.149 7.944 11.729 1.00 0.00 C ATOM 145 O LYS A 11 1.006 8.377 11.683 1.00 0.00 O ATOM 146 CB LYS A 11 -1.035 8.244 14.049 1.00 0.00 C ATOM 147 CG LYS A 11 -2.159 9.275 13.759 1.00 0.00 C ATOM 148 CD LYS A 11 -2.514 10.211 14.930 1.00 0.00 C ATOM 149 CE LYS A 11 -3.325 9.538 16.055 1.00 0.00 C ATOM 150 NZ LYS A 11 -3.704 10.506 17.099 1.00 0.00 N ATOM 0 H LYS A 11 0.674 6.316 14.214 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.737 6.749 12.687 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.282 7.713 14.969 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.108 8.787 14.233 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.859 9.885 12.907 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.058 8.734 13.463 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.592 10.612 15.352 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.082 11.057 14.544 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.222 9.083 15.636 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.737 8.734 16.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.248 10.021 17.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.846 10.922 17.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.285 11.259 16.679 1.00 0.00 H new ATOM 163 N CYS A 12 -1.061 8.016 10.779 1.00 0.00 N ATOM 164 CA CYS A 12 -0.857 8.550 9.414 1.00 0.00 C ATOM 165 C CYS A 12 -1.998 9.524 9.041 1.00 0.00 C ATOM 166 O CYS A 12 -2.972 9.729 9.777 1.00 0.00 O ATOM 167 CB CYS A 12 -0.836 7.371 8.402 1.00 0.00 C ATOM 168 SG CYS A 12 -2.275 6.334 8.420 1.00 0.00 S ATOM 0 H CYS A 12 -2.017 7.692 10.929 1.00 0.00 H new ATOM 0 HA CYS A 12 0.091 9.088 9.381 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.713 7.777 7.398 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.039 6.754 8.606 1.00 0.00 H new ATOM 173 N THR A 13 -1.861 10.118 7.845 1.00 0.00 N ATOM 174 CA THR A 13 -2.979 10.893 7.227 1.00 0.00 C ATOM 175 C THR A 13 -2.898 10.620 5.694 1.00 0.00 C ATOM 176 O THR A 13 -1.832 10.409 5.097 1.00 0.00 O ATOM 177 CB THR A 13 -2.928 12.456 7.532 1.00 0.00 C ATOM 178 OG1 THR A 13 -2.359 13.198 6.462 1.00 0.00 O ATOM 179 CG2 THR A 13 -2.081 12.912 8.742 1.00 0.00 C ATOM 0 H THR A 13 -1.009 10.086 7.285 1.00 0.00 H new ATOM 0 HA THR A 13 -3.926 10.566 7.657 1.00 0.00 H new ATOM 0 HB THR A 13 -3.985 12.645 7.718 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.350 14.150 6.693 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.134 13.997 8.835 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.467 12.451 9.651 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.044 12.610 8.595 1.00 0.00 H new ATOM 187 N TRP A 14 -4.079 10.725 5.060 1.00 0.00 N ATOM 188 CA TRP A 14 -4.191 10.742 3.571 1.00 0.00 C ATOM 189 C TRP A 14 -3.929 12.225 3.154 1.00 0.00 C ATOM 190 O TRP A 14 -4.784 13.110 3.264 1.00 0.00 O ATOM 191 CB TRP A 14 -5.582 10.207 3.127 1.00 0.00 C ATOM 192 CG TRP A 14 -5.827 8.690 3.329 1.00 0.00 C ATOM 193 CD1 TRP A 14 -4.852 7.659 3.384 1.00 0.00 C ATOM 194 CD2 TRP A 14 -7.043 8.035 3.461 1.00 0.00 C ATOM 195 NE1 TRP A 14 -5.428 6.392 3.563 1.00 0.00 N ATOM 196 CE2 TRP A 14 -6.787 6.644 3.601 1.00 0.00 C ATOM 197 CE3 TRP A 14 -8.378 8.518 3.463 1.00 0.00 C ATOM 198 CZ2 TRP A 14 -7.860 5.732 3.742 1.00 0.00 C ATOM 199 CZ3 TRP A 14 -9.419 7.599 3.605 1.00 0.00 C ATOM 200 CH2 TRP A 14 -9.164 6.228 3.743 1.00 0.00 C ATOM 0 H TRP A 14 -4.974 10.800 5.544 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.471 10.087 3.080 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.350 10.754 3.674 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.717 10.438 2.070 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -3.789 7.830 3.298 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -4.954 5.493 3.646 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -8.584 9.573 3.357 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -7.673 4.673 3.847 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -10.440 7.951 3.609 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -9.992 5.543 3.852 1.00 0.00 H new ATOM 211 N GLY A 15 -2.670 12.445 2.740 1.00 0.00 N ATOM 212 CA GLY A 15 -2.065 13.788 2.544 1.00 0.00 C ATOM 213 C GLY A 15 -1.164 14.098 3.774 1.00 0.00 C ATOM 214 O GLY A 15 -1.424 15.042 4.523 1.00 0.00 O ATOM 0 H GLY A 15 -2.025 11.684 2.526 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.477 13.810 1.627 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.843 14.545 2.442 1.00 0.00 H new ATOM 218 N GLY A 16 -0.131 13.260 3.964 1.00 0.00 N ATOM 219 CA GLY A 16 0.700 13.212 5.188 1.00 0.00 C ATOM 220 C GLY A 16 1.852 12.212 5.005 1.00 0.00 C ATOM 221 O GLY A 16 2.301 11.902 3.894 1.00 0.00 O ATOM 0 H GLY A 16 0.159 12.582 3.259 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.099 14.203 5.405 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.088 12.921 6.042 1.00 0.00 H new ATOM 225 N THR A 17 2.308 11.690 6.151 1.00 0.00 N ATOM 226 CA THR A 17 3.254 10.530 6.162 1.00 0.00 C ATOM 227 C THR A 17 2.371 9.241 6.022 1.00 0.00 C ATOM 228 O THR A 17 1.272 9.109 6.584 1.00 0.00 O ATOM 229 CB THR A 17 4.126 10.415 7.479 1.00 0.00 C ATOM 230 OG1 THR A 17 4.424 11.706 8.004 1.00 0.00 O ATOM 231 CG2 THR A 17 5.478 9.723 7.198 1.00 0.00 C ATOM 0 H THR A 17 2.052 12.034 7.076 1.00 0.00 H new ATOM 0 HA THR A 17 3.967 10.662 5.348 1.00 0.00 H new ATOM 0 HB THR A 17 3.539 9.832 8.188 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.962 11.612 8.818 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.053 9.659 8.122 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.300 8.719 6.812 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.037 10.301 6.462 1.00 0.00 H new ATOM 239 N LYS A 18 2.941 8.304 5.255 1.00 0.00 N ATOM 240 CA LYS A 18 2.462 6.900 5.144 1.00 0.00 C ATOM 241 C LYS A 18 3.641 6.021 5.643 1.00 0.00 C ATOM 242 O LYS A 18 4.713 6.463 6.099 1.00 0.00 O ATOM 243 CB LYS A 18 2.027 6.534 3.692 1.00 0.00 C ATOM 244 CG LYS A 18 1.092 7.516 2.945 1.00 0.00 C ATOM 245 CD LYS A 18 0.478 6.962 1.639 1.00 0.00 C ATOM 246 CE LYS A 18 1.456 6.645 0.486 1.00 0.00 C ATOM 247 NZ LYS A 18 2.102 7.845 -0.078 1.00 0.00 N ATOM 0 H LYS A 18 3.762 8.492 4.680 1.00 0.00 H new ATOM 0 HA LYS A 18 1.565 6.740 5.742 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.930 6.412 3.094 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.533 5.563 3.726 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.283 7.806 3.615 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.652 8.421 2.711 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.068 6.050 1.881 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.253 7.684 1.275 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.225 5.963 0.849 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.917 6.125 -0.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.745 7.565 -0.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.375 8.487 -0.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.643 8.330 0.666 1.00 0.00 H new ATOM 260 N CYS A 19 3.385 4.712 5.621 1.00 0.00 N ATOM 261 CA CYS A 19 4.324 3.764 6.274 1.00 0.00 C ATOM 262 C CYS A 19 5.574 3.549 5.374 1.00 0.00 C ATOM 263 O CYS A 19 5.598 3.553 4.141 1.00 0.00 O ATOM 264 CB CYS A 19 3.583 2.472 6.673 1.00 0.00 C ATOM 265 SG CYS A 19 2.954 2.808 8.328 1.00 0.00 S ATOM 0 H CYS A 19 2.571 4.284 5.179 1.00 0.00 H new ATOM 0 HA CYS A 19 4.704 4.179 7.207 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.774 2.248 5.978 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.253 1.612 6.670 1.00 0.00 H new ATOM 270 N CYS A 20 6.634 3.483 6.201 1.00 0.00 N ATOM 271 CA CYS A 20 8.063 3.604 5.860 1.00 0.00 C ATOM 272 C CYS A 20 8.555 2.783 4.636 1.00 0.00 C ATOM 273 O CYS A 20 9.206 3.360 3.760 1.00 0.00 O ATOM 274 CB CYS A 20 8.872 3.153 7.098 1.00 0.00 C ATOM 275 SG CYS A 20 10.508 3.913 7.042 1.00 0.00 S ATOM 0 H CYS A 20 6.503 3.332 7.201 1.00 0.00 H new ATOM 0 HA CYS A 20 8.213 4.646 5.578 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.354 3.443 8.012 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.962 2.067 7.113 1.00 0.00 H new ATOM 280 N ARG A 21 8.269 1.469 4.590 1.00 0.00 N ATOM 281 CA ARG A 21 8.709 0.570 3.471 1.00 0.00 C ATOM 282 C ARG A 21 7.668 0.445 2.308 1.00 0.00 C ATOM 283 O ARG A 21 7.515 -0.595 1.658 1.00 0.00 O ATOM 284 CB ARG A 21 9.015 -0.816 4.117 1.00 0.00 C ATOM 285 CG ARG A 21 10.236 -0.864 5.069 1.00 0.00 C ATOM 286 CD ARG A 21 10.466 -2.269 5.651 1.00 0.00 C ATOM 287 NE ARG A 21 11.639 -2.282 6.580 1.00 0.00 N ATOM 288 CZ ARG A 21 12.132 -3.227 7.280 1.00 0.00 C ATOM 289 NH1 ARG A 21 11.632 -4.460 7.292 1.00 0.00 N ATOM 290 NH2 ARG A 21 13.189 -2.970 8.027 1.00 0.00 N ATOM 0 H ARG A 21 7.732 0.990 5.313 1.00 0.00 H new ATOM 0 HA ARG A 21 9.589 0.997 2.990 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.134 -1.139 4.671 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.173 -1.541 3.318 1.00 0.00 H new ATOM 0 HG2 ARG A 21 11.128 -0.546 4.529 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.087 -0.155 5.884 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.573 -2.596 6.183 1.00 0.00 H new ATOM 0 HD3 ARG A 21 10.632 -2.979 4.841 1.00 0.00 H new ATOM 0 HE ARG A 21 12.124 -1.389 6.668 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.816 -4.685 6.723 1.00 0.00 H new ATOM 0 HH12 ARG A 21 12.065 -5.180 7.870 1.00 0.00 H new ATOM 0 HH21 ARG A 21 13.592 -2.033 8.035 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.603 -3.708 8.596 1.00 0.00 H new ATOM 303 N GLY A 22 7.000 1.568 2.043 1.00 0.00 N ATOM 304 CA GLY A 22 5.969 1.713 0.990 1.00 0.00 C ATOM 305 C GLY A 22 4.655 0.968 1.250 1.00 0.00 C ATOM 306 O GLY A 22 4.252 0.094 0.477 1.00 0.00 O ATOM 0 H GLY A 22 7.158 2.431 2.563 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.748 2.773 0.865 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.386 1.361 0.046 1.00 0.00 H new ATOM 310 N ARG A 23 4.031 1.342 2.366 1.00 0.00 N ATOM 311 CA ARG A 23 2.872 0.612 2.923 1.00 0.00 C ATOM 312 C ARG A 23 1.659 1.596 3.043 1.00 0.00 C ATOM 313 O ARG A 23 1.784 2.617 3.738 1.00 0.00 O ATOM 314 CB ARG A 23 3.266 0.016 4.302 1.00 0.00 C ATOM 315 CG ARG A 23 4.025 -1.331 4.321 1.00 0.00 C ATOM 316 CD ARG A 23 3.490 -2.488 3.448 1.00 0.00 C ATOM 317 NE ARG A 23 2.039 -2.786 3.697 1.00 0.00 N ATOM 318 CZ ARG A 23 1.254 -3.611 3.124 1.00 0.00 C ATOM 319 NH1 ARG A 23 1.645 -4.434 2.156 1.00 0.00 N ATOM 320 NH2 ARG A 23 -0.009 -3.650 3.505 1.00 0.00 N ATOM 0 H ARG A 23 4.307 2.156 2.915 1.00 0.00 H new ATOM 0 HA ARG A 23 2.579 -0.209 2.269 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.880 0.752 4.821 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.354 -0.107 4.886 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.054 -1.136 4.020 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.055 -1.680 5.353 1.00 0.00 H new ATOM 0 HD2 ARG A 23 3.629 -2.237 2.396 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.078 -3.385 3.642 1.00 0.00 H new ATOM 0 HE ARG A 23 1.613 -2.240 4.446 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.614 -4.424 1.839 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.976 -5.075 1.731 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.338 -3.028 4.243 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.656 -4.302 3.061 1.00 0.00 H new ATOM 333 N PRO A 24 0.474 1.330 2.401 1.00 0.00 N ATOM 334 CA PRO A 24 -0.754 2.163 2.543 1.00 0.00 C ATOM 335 C PRO A 24 -1.318 2.300 3.996 1.00 0.00 C ATOM 336 O PRO A 24 -0.808 1.725 4.966 1.00 0.00 O ATOM 337 CB PRO A 24 -1.759 1.444 1.607 1.00 0.00 C ATOM 338 CG PRO A 24 -0.918 0.689 0.589 1.00 0.00 C ATOM 339 CD PRO A 24 0.305 0.260 1.391 1.00 0.00 C ATOM 0 HA PRO A 24 -0.548 3.203 2.288 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.396 0.762 2.169 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -2.416 2.161 1.115 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.453 -0.169 0.183 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -0.644 1.322 -0.255 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.151 -0.711 1.862 1.00 0.00 H new ATOM 0 HD3 PRO A 24 1.186 0.170 0.755 1.00 0.00 H new ATOM 347 N CYS A 25 -2.399 3.090 4.103 1.00 0.00 N ATOM 348 CA CYS A 25 -3.117 3.326 5.377 1.00 0.00 C ATOM 349 C CYS A 25 -4.635 3.019 5.185 1.00 0.00 C ATOM 350 O CYS A 25 -5.224 3.168 4.108 1.00 0.00 O ATOM 351 CB CYS A 25 -2.893 4.798 5.824 1.00 0.00 C ATOM 352 SG CYS A 25 -1.800 4.813 7.230 1.00 0.00 S ATOM 0 H CYS A 25 -2.804 3.586 3.310 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.733 2.666 6.154 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.465 5.379 5.007 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.845 5.263 6.081 1.00 0.00 H new ATOM 357 N ARG A 26 -5.243 2.585 6.300 1.00 0.00 N ATOM 358 CA ARG A 26 -6.709 2.431 6.454 1.00 0.00 C ATOM 359 C ARG A 26 -7.036 3.247 7.728 1.00 0.00 C ATOM 360 O ARG A 26 -6.465 3.012 8.805 1.00 0.00 O ATOM 361 CB ARG A 26 -7.106 0.934 6.577 1.00 0.00 C ATOM 362 CG ARG A 26 -8.616 0.630 6.720 1.00 0.00 C ATOM 363 CD ARG A 26 -9.475 1.036 5.505 1.00 0.00 C ATOM 364 NE ARG A 26 -10.896 0.665 5.712 1.00 0.00 N ATOM 365 CZ ARG A 26 -11.895 0.963 4.859 1.00 0.00 C ATOM 366 NH1 ARG A 26 -11.727 1.631 3.719 1.00 0.00 N ATOM 367 NH2 ARG A 26 -13.115 0.567 5.172 1.00 0.00 N ATOM 0 H ARG A 26 -4.725 2.325 7.139 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.273 2.790 5.593 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.734 0.409 5.697 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.590 0.514 7.440 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.742 -0.438 6.896 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.994 1.145 7.603 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -9.396 2.111 5.342 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -9.095 0.549 4.607 1.00 0.00 H new ATOM 0 HE ARG A 26 -11.133 0.148 6.559 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -10.797 1.950 3.447 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -12.528 1.824 3.118 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -13.278 0.052 6.037 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -13.895 0.776 4.548 1.00 0.00 H new ATOM 380 N CYS A 27 -7.939 4.237 7.608 1.00 0.00 N ATOM 381 CA CYS A 27 -8.117 5.219 8.701 1.00 0.00 C ATOM 382 C CYS A 27 -8.924 4.643 9.915 1.00 0.00 C ATOM 383 O CYS A 27 -9.561 3.585 9.859 1.00 0.00 O ATOM 384 CB CYS A 27 -8.861 6.455 8.148 1.00 0.00 C ATOM 385 SG CYS A 27 -7.969 7.213 6.789 1.00 0.00 S ATOM 0 H CYS A 27 -8.540 4.380 6.796 1.00 0.00 H new ATOM 0 HA CYS A 27 -7.124 5.481 9.066 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.855 6.161 7.812 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.997 7.185 8.946 1.00 0.00 H new ATOM 390 N SER A 28 -8.890 5.420 11.016 1.00 0.00 N ATOM 391 CA SER A 28 -9.697 5.194 12.249 1.00 0.00 C ATOM 392 C SER A 28 -11.246 5.226 12.005 1.00 0.00 C ATOM 393 O SER A 28 -11.751 5.403 10.890 1.00 0.00 O ATOM 394 CB SER A 28 -9.218 6.305 13.231 1.00 0.00 C ATOM 395 OG SER A 28 -7.920 6.000 13.729 1.00 0.00 O ATOM 0 H SER A 28 -8.290 6.242 11.082 1.00 0.00 H new ATOM 0 HA SER A 28 -9.540 4.192 12.648 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.202 7.268 12.721 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.921 6.395 14.059 1.00 0.00 H new ATOM 0 HG SER A 28 -7.278 6.662 13.397 1.00 0.00 H new ATOM 401 N MET A 29 -11.987 5.018 13.104 1.00 0.00 N ATOM 402 CA MET A 29 -13.474 4.870 13.118 1.00 0.00 C ATOM 403 C MET A 29 -14.254 6.152 12.681 1.00 0.00 C ATOM 404 O MET A 29 -15.320 6.029 12.072 1.00 0.00 O ATOM 405 CB MET A 29 -13.885 4.504 14.574 1.00 0.00 C ATOM 406 CG MET A 29 -13.704 3.025 14.972 1.00 0.00 C ATOM 407 SD MET A 29 -11.968 2.510 14.958 1.00 0.00 S ATOM 408 CE MET A 29 -11.335 3.245 16.482 1.00 0.00 C ATOM 0 H MET A 29 -11.573 4.944 14.033 1.00 0.00 H new ATOM 0 HA MET A 29 -13.735 4.101 12.391 1.00 0.00 H new ATOM 0 HB2 MET A 29 -13.304 5.119 15.261 1.00 0.00 H new ATOM 0 HB3 MET A 29 -14.932 4.773 14.714 1.00 0.00 H new ATOM 0 HG2 MET A 29 -14.118 2.867 15.968 1.00 0.00 H new ATOM 0 HG3 MET A 29 -14.272 2.396 14.287 1.00 0.00 H new ATOM 0 HE1 MET A 29 -10.278 3.002 16.591 1.00 0.00 H new ATOM 0 HE2 MET A 29 -11.457 4.327 16.442 1.00 0.00 H new ATOM 0 HE3 MET A 29 -11.888 2.849 17.334 1.00 0.00 H new ATOM 418 N ILE A 30 -13.727 7.351 12.989 1.00 0.00 N ATOM 419 CA ILE A 30 -14.326 8.650 12.554 1.00 0.00 C ATOM 420 C ILE A 30 -14.032 8.862 11.026 1.00 0.00 C ATOM 421 O ILE A 30 -14.979 9.014 10.249 1.00 0.00 O ATOM 422 CB ILE A 30 -13.740 9.812 13.458 1.00 0.00 C ATOM 423 CG1 ILE A 30 -14.033 9.611 14.985 1.00 0.00 C ATOM 424 CG2 ILE A 30 -14.349 11.178 13.035 1.00 0.00 C ATOM 425 CD1 ILE A 30 -15.494 9.429 15.441 1.00 0.00 C ATOM 0 H ILE A 30 -12.878 7.459 13.544 1.00 0.00 H new ATOM 0 HA ILE A 30 -15.409 8.651 12.680 1.00 0.00 H new ATOM 0 HB ILE A 30 -12.660 9.792 13.309 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -13.472 8.737 15.317 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -13.626 10.472 15.516 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -13.939 11.969 13.663 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -14.103 11.379 11.992 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -15.432 11.146 13.153 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -15.524 9.302 16.523 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -16.074 10.309 15.162 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -15.918 8.547 14.960 1.00 0.00 H new ATOM 437 N GLY A 31 -12.751 8.883 10.625 1.00 0.00 N ATOM 438 CA GLY A 31 -12.340 9.270 9.253 1.00 0.00 C ATOM 439 C GLY A 31 -10.989 10.007 9.222 1.00 0.00 C ATOM 440 O GLY A 31 -10.062 9.582 8.528 1.00 0.00 O ATOM 0 H GLY A 31 -11.971 8.635 11.233 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.276 8.377 8.632 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.107 9.908 8.815 1.00 0.00 H new ATOM 444 N THR A 32 -10.897 11.112 9.984 1.00 0.00 N ATOM 445 CA THR A 32 -9.607 11.818 10.241 1.00 0.00 C ATOM 446 C THR A 32 -8.823 11.081 11.376 1.00 0.00 C ATOM 447 O THR A 32 -9.383 10.306 12.162 1.00 0.00 O ATOM 448 CB THR A 32 -9.859 13.303 10.666 1.00 0.00 C ATOM 449 OG1 THR A 32 -10.757 13.368 11.775 1.00 0.00 O ATOM 450 CG2 THR A 32 -10.474 14.147 9.532 1.00 0.00 C ATOM 0 H THR A 32 -11.700 11.545 10.439 1.00 0.00 H new ATOM 0 HA THR A 32 -9.023 11.813 9.321 1.00 0.00 H new ATOM 0 HB THR A 32 -8.880 13.705 10.927 1.00 0.00 H new ATOM 0 HG1 THR A 32 -10.900 14.305 12.026 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.628 15.168 9.881 1.00 0.00 H new ATOM 0 HG22 THR A 32 -9.799 14.154 8.676 1.00 0.00 H new ATOM 0 HG23 THR A 32 -11.431 13.717 9.236 1.00 0.00 H new ATOM 458 N ASN A 33 -7.494 11.330 11.412 1.00 0.00 N ATOM 459 CA ASN A 33 -6.488 10.599 12.253 1.00 0.00 C ATOM 460 C ASN A 33 -6.415 9.118 11.767 1.00 0.00 C ATOM 461 O ASN A 33 -6.775 8.185 12.490 1.00 0.00 O ATOM 462 CB ASN A 33 -6.839 10.680 13.782 1.00 0.00 C ATOM 463 CG ASN A 33 -6.589 12.057 14.426 1.00 0.00 C ATOM 464 OD1 ASN A 33 -5.454 12.429 14.720 1.00 0.00 O ATOM 465 ND2 ASN A 33 -7.636 12.835 14.660 1.00 0.00 N ATOM 0 H ASN A 33 -7.069 12.063 10.845 1.00 0.00 H new ATOM 0 HA ASN A 33 -5.513 11.072 12.136 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -7.888 10.417 13.915 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -6.253 9.932 14.316 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -7.505 13.752 15.088 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -8.573 12.517 14.412 1.00 0.00 H new ATOM 472 N CYS A 34 -5.915 8.910 10.531 1.00 0.00 N ATOM 473 CA CYS A 34 -5.817 7.548 9.931 1.00 0.00 C ATOM 474 C CYS A 34 -4.721 6.686 10.635 1.00 0.00 C ATOM 475 O CYS A 34 -3.894 7.216 11.386 1.00 0.00 O ATOM 476 CB CYS A 34 -5.479 7.677 8.429 1.00 0.00 C ATOM 477 SG CYS A 34 -6.770 8.587 7.577 1.00 0.00 S ATOM 0 H CYS A 34 -5.573 9.657 9.927 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.777 7.049 10.065 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.524 8.187 8.307 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -5.370 6.687 7.987 1.00 0.00 H new ATOM 482 N GLU A 35 -4.715 5.354 10.399 1.00 0.00 N ATOM 483 CA GLU A 35 -3.585 4.490 10.890 1.00 0.00 C ATOM 484 C GLU A 35 -3.093 3.531 9.751 1.00 0.00 C ATOM 485 O GLU A 35 -3.688 3.411 8.680 1.00 0.00 O ATOM 486 CB GLU A 35 -4.001 3.636 12.127 1.00 0.00 C ATOM 487 CG GLU A 35 -4.999 4.200 13.163 1.00 0.00 C ATOM 488 CD GLU A 35 -5.222 3.246 14.338 1.00 0.00 C ATOM 489 OE1 GLU A 35 -6.135 2.422 14.377 1.00 0.00 O ATOM 490 OE2 GLU A 35 -4.288 3.415 15.328 1.00 0.00 O ATOM 0 H GLU A 35 -5.446 4.855 9.891 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.778 5.160 11.187 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -4.420 2.704 11.749 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.088 3.380 12.664 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -4.628 5.154 13.538 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -5.953 4.399 12.674 1.00 0.00 H new ATOM 498 N CYS A 36 -1.960 2.854 10.017 1.00 0.00 N ATOM 499 CA CYS A 36 -1.190 2.073 8.999 1.00 0.00 C ATOM 500 C CYS A 36 -1.649 0.592 8.916 1.00 0.00 C ATOM 501 O CYS A 36 -2.269 0.030 9.825 1.00 0.00 O ATOM 502 CB CYS A 36 0.322 2.133 9.392 1.00 0.00 C ATOM 503 SG CYS A 36 1.094 3.452 8.474 1.00 0.00 S ATOM 0 H CYS A 36 -1.541 2.826 10.946 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.365 2.513 8.017 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.428 2.304 10.463 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.809 1.183 9.171 1.00 0.00 H new ATOM 508 N THR A 37 -1.294 -0.025 7.772 1.00 0.00 N ATOM 509 CA THR A 37 -1.573 -1.464 7.498 1.00 0.00 C ATOM 510 C THR A 37 -0.254 -2.311 7.691 1.00 0.00 C ATOM 511 O THR A 37 0.836 -1.822 7.367 1.00 0.00 O ATOM 512 CB THR A 37 -2.105 -1.654 6.038 1.00 0.00 C ATOM 513 OG1 THR A 37 -1.209 -1.077 5.089 1.00 0.00 O ATOM 514 CG2 THR A 37 -3.484 -0.992 5.840 1.00 0.00 C ATOM 0 H THR A 37 -0.808 0.449 7.011 1.00 0.00 H new ATOM 0 HA THR A 37 -2.335 -1.807 8.198 1.00 0.00 H new ATOM 0 HB THR A 37 -2.188 -2.729 5.881 1.00 0.00 H new ATOM 0 HG1 THR A 37 -1.239 -0.100 5.163 1.00 0.00 H new ATOM 0 HG21 THR A 37 -3.818 -1.147 4.814 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.204 -1.438 6.527 1.00 0.00 H new ATOM 0 HG23 THR A 37 -3.406 0.077 6.039 1.00 0.00 H new