USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 225 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 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 GLN : amide:sc= -0.0217 X(o=-0.022,f=0) USER MOD Single : A 15 TYR OH : rot -121:sc= 0.0667 USER MOD Single : A 24 THR OG1 : rot 180:sc=-0.00388 USER MOD Single : A 29 ASN :FLIP amide:sc= -1.3 F(o=-2.5!,f=-1.3) USER MOD Single : A 33 THR OG1 : rot 71:sc= 0.93 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot -57:sc= 0.572 USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 3 -5.750 5.732 2.431 1.00 0.00 N ATOM 23 CA CYS A 3 -4.603 4.834 2.286 1.00 0.00 C ATOM 24 C CYS A 3 -4.934 3.438 2.815 1.00 0.00 C ATOM 25 O CYS A 3 -5.813 3.284 3.668 1.00 0.00 O ATOM 26 CB CYS A 3 -3.384 5.405 3.018 1.00 0.00 C ATOM 27 SG CYS A 3 -3.610 5.595 4.817 1.00 0.00 S ATOM 0 HA CYS A 3 -4.368 4.750 1.225 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.529 4.754 2.838 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.140 6.377 2.590 1.00 0.00 H new ATOM 32 N ALA A 4 -4.218 2.428 2.302 1.00 0.00 N ATOM 33 CA ALA A 4 -4.427 1.038 2.710 1.00 0.00 C ATOM 34 C ALA A 4 -3.491 0.633 3.845 1.00 0.00 C ATOM 35 O ALA A 4 -2.397 1.188 3.986 1.00 0.00 O ATOM 36 CB ALA A 4 -4.228 0.107 1.523 1.00 0.00 C ATOM 0 H ALA A 4 -3.487 2.552 1.601 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.451 0.954 3.074 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.386 -0.924 1.839 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -4.942 0.360 0.739 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -3.214 0.218 1.140 1.00 0.00 H new ATOM 42 N PHE A 5 -3.939 -0.340 4.648 1.00 0.00 N ATOM 43 CA PHE A 5 -3.149 -0.853 5.769 1.00 0.00 C ATOM 44 C PHE A 5 -2.414 -2.142 5.368 1.00 0.00 C ATOM 45 O PHE A 5 -2.607 -2.656 4.264 1.00 0.00 O ATOM 46 CB PHE A 5 -4.034 -1.074 7.023 1.00 0.00 C ATOM 47 CG PHE A 5 -5.326 -1.826 6.790 1.00 0.00 C ATOM 48 CD1 PHE A 5 -5.330 -3.204 6.632 1.00 0.00 C ATOM 49 CD2 PHE A 5 -6.535 -1.147 6.743 1.00 0.00 C ATOM 50 CE1 PHE A 5 -6.514 -3.889 6.429 1.00 0.00 C ATOM 51 CE2 PHE A 5 -7.721 -1.828 6.543 1.00 0.00 C ATOM 52 CZ PHE A 5 -7.710 -3.200 6.385 1.00 0.00 C ATOM 0 H PHE A 5 -4.849 -0.788 4.540 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.399 -0.105 6.027 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.449 -1.615 7.767 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.274 -0.101 7.452 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.398 -3.748 6.668 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.550 -0.074 6.864 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.503 -4.962 6.305 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -8.656 -1.288 6.510 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.636 -3.733 6.227 1.00 0.00 H new ATOM 62 N GLU A 6 -1.572 -2.655 6.278 1.00 0.00 N ATOM 63 CA GLU A 6 -0.781 -3.875 6.044 1.00 0.00 C ATOM 64 C GLU A 6 -1.663 -5.123 5.892 1.00 0.00 C ATOM 65 O GLU A 6 -2.553 -5.368 6.712 1.00 0.00 O ATOM 66 CB GLU A 6 0.204 -4.077 7.205 1.00 0.00 C ATOM 67 CG GLU A 6 1.427 -4.919 6.855 1.00 0.00 C ATOM 68 CD GLU A 6 2.329 -5.157 8.051 1.00 0.00 C ATOM 69 OE1 GLU A 6 2.983 -4.194 8.502 1.00 0.00 O ATOM 70 OE2 GLU A 6 2.377 -6.306 8.539 1.00 0.00 O ATOM 0 H GLU A 6 -1.420 -2.237 7.196 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.241 -3.742 5.107 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.539 -3.101 7.556 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.322 -4.550 8.034 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.101 -5.878 6.453 1.00 0.00 H new ATOM 0 HG3 GLU A 6 1.995 -4.421 6.069 1.00 0.00 H new ATOM 77 N GLY A 7 -1.395 -5.896 4.832 1.00 0.00 N ATOM 78 CA GLY A 7 -2.137 -7.129 4.583 1.00 0.00 C ATOM 79 C GLY A 7 -3.239 -7.008 3.536 1.00 0.00 C ATOM 80 O GLY A 7 -4.073 -7.911 3.423 1.00 0.00 O ATOM 0 H GLY A 7 -0.675 -5.688 4.140 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.436 -7.901 4.266 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.580 -7.466 5.520 1.00 0.00 H new ATOM 84 N GLU A 8 -3.252 -5.905 2.772 1.00 0.00 N ATOM 85 CA GLU A 8 -4.270 -5.700 1.730 1.00 0.00 C ATOM 86 C GLU A 8 -3.647 -5.147 0.435 1.00 0.00 C ATOM 87 O GLU A 8 -2.445 -4.857 0.387 1.00 0.00 O ATOM 88 CB GLU A 8 -5.412 -4.784 2.242 1.00 0.00 C ATOM 89 CG GLU A 8 -5.000 -3.352 2.576 1.00 0.00 C ATOM 90 CD GLU A 8 -6.189 -2.424 2.724 1.00 0.00 C ATOM 91 OE1 GLU A 8 -6.824 -2.104 1.698 1.00 0.00 O ATOM 92 OE2 GLU A 8 -6.485 -2.018 3.866 1.00 0.00 O ATOM 0 H GLU A 8 -2.575 -5.147 2.855 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.702 -6.672 1.493 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.196 -4.752 1.486 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.847 -5.237 3.133 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.424 -3.350 3.502 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.344 -2.974 1.792 1.00 0.00 H new ATOM 99 N SER A 9 -4.486 -5.006 -0.604 1.00 0.00 N ATOM 100 CA SER A 9 -4.054 -4.492 -1.905 1.00 0.00 C ATOM 101 C SER A 9 -4.213 -2.974 -1.978 1.00 0.00 C ATOM 102 O SER A 9 -5.217 -2.424 -1.516 1.00 0.00 O ATOM 103 CB SER A 9 -4.855 -5.154 -3.028 1.00 0.00 C ATOM 104 OG SER A 9 -4.674 -6.560 -3.025 1.00 0.00 O ATOM 0 H SER A 9 -5.477 -5.245 -0.562 1.00 0.00 H new ATOM 0 HA SER A 9 -2.998 -4.732 -2.027 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.913 -4.920 -2.910 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.544 -4.746 -3.990 1.00 0.00 H new ATOM 0 HG SER A 9 -5.198 -6.959 -3.751 1.00 0.00 H new ATOM 110 N CYS A 10 -3.210 -2.315 -2.564 1.00 0.00 N ATOM 111 CA CYS A 10 -3.200 -0.859 -2.710 1.00 0.00 C ATOM 112 C CYS A 10 -2.848 -0.459 -4.141 1.00 0.00 C ATOM 113 O CYS A 10 -1.843 -0.919 -4.692 1.00 0.00 O ATOM 114 CB CYS A 10 -2.198 -0.241 -1.726 1.00 0.00 C ATOM 115 SG CYS A 10 -0.605 -1.127 -1.640 1.00 0.00 S ATOM 0 H CYS A 10 -2.385 -2.775 -2.949 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.198 -0.483 -2.487 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.012 0.794 -2.014 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.645 -0.220 -0.732 1.00 0.00 H new ATOM 120 N ASN A 11 -3.690 0.396 -4.736 1.00 0.00 N ATOM 121 CA ASN A 11 -3.483 0.874 -6.105 1.00 0.00 C ATOM 122 C ASN A 11 -2.796 2.237 -6.111 1.00 0.00 C ATOM 123 O ASN A 11 -3.343 3.225 -5.610 1.00 0.00 O ATOM 124 CB ASN A 11 -4.814 0.949 -6.858 1.00 0.00 C ATOM 125 CG ASN A 11 -5.100 -0.310 -7.652 1.00 0.00 C ATOM 126 OD1 ASN A 11 -5.752 -1.233 -7.164 1.00 0.00 O ATOM 127 ND2 ASN A 11 -4.605 -0.353 -8.883 1.00 0.00 N ATOM 0 H ASN A 11 -4.525 0.771 -4.286 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.834 0.161 -6.613 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.622 1.118 -6.146 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.799 1.805 -7.532 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.759 -1.175 -9.466 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.070 0.436 -9.246 1.00 0.00 H new ATOM 134 N VAL A 12 -1.602 2.283 -6.720 1.00 0.00 N ATOM 135 CA VAL A 12 -0.787 3.515 -6.798 1.00 0.00 C ATOM 136 C VAL A 12 -1.368 4.559 -7.782 1.00 0.00 C ATOM 137 O VAL A 12 -0.698 5.541 -8.124 1.00 0.00 O ATOM 138 CB VAL A 12 0.700 3.201 -7.175 1.00 0.00 C ATOM 139 CG1 VAL A 12 1.369 2.361 -6.093 1.00 0.00 C ATOM 140 CG2 VAL A 12 0.822 2.500 -8.532 1.00 0.00 C ATOM 0 H VAL A 12 -1.172 1.476 -7.171 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.815 3.950 -5.799 1.00 0.00 H new ATOM 0 HB VAL A 12 1.212 4.160 -7.252 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.401 2.156 -6.378 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.354 2.905 -5.149 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.831 1.420 -5.978 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.872 2.304 -8.747 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.275 1.557 -8.505 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.405 3.139 -9.310 1.00 0.00 H new ATOM 150 N GLN A 13 -2.617 4.343 -8.211 1.00 0.00 N ATOM 151 CA GLN A 13 -3.283 5.241 -9.151 1.00 0.00 C ATOM 152 C GLN A 13 -4.357 6.089 -8.455 1.00 0.00 C ATOM 153 O GLN A 13 -4.610 7.225 -8.865 1.00 0.00 O ATOM 154 CB GLN A 13 -3.909 4.418 -10.290 1.00 0.00 C ATOM 155 CG GLN A 13 -4.079 5.177 -11.606 1.00 0.00 C ATOM 156 CD GLN A 13 -2.788 5.291 -12.397 1.00 0.00 C ATOM 157 OE1 GLN A 13 -2.473 4.432 -13.221 1.00 0.00 O ATOM 158 NE2 GLN A 13 -2.034 6.356 -12.149 1.00 0.00 N ATOM 0 H GLN A 13 -3.186 3.549 -7.918 1.00 0.00 H new ATOM 0 HA GLN A 13 -2.539 5.925 -9.559 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.288 3.540 -10.470 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.885 4.057 -9.966 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -4.829 4.673 -12.216 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.459 6.177 -11.396 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -2.334 7.043 -11.457 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -1.155 6.487 -12.650 1.00 0.00 H new ATOM 167 N PHE A 14 -4.981 5.530 -7.404 1.00 0.00 N ATOM 168 CA PHE A 14 -6.049 6.227 -6.664 1.00 0.00 C ATOM 169 C PHE A 14 -6.062 5.879 -5.170 1.00 0.00 C ATOM 170 O PHE A 14 -6.507 6.694 -4.356 1.00 0.00 O ATOM 171 CB PHE A 14 -7.433 5.910 -7.274 1.00 0.00 C ATOM 172 CG PHE A 14 -7.559 4.505 -7.802 1.00 0.00 C ATOM 173 CD1 PHE A 14 -7.954 3.468 -6.975 1.00 0.00 C ATOM 174 CD2 PHE A 14 -7.254 4.226 -9.124 1.00 0.00 C ATOM 175 CE1 PHE A 14 -8.039 2.176 -7.455 1.00 0.00 C ATOM 176 CE2 PHE A 14 -7.343 2.938 -9.612 1.00 0.00 C ATOM 177 CZ PHE A 14 -7.733 1.912 -8.776 1.00 0.00 C ATOM 0 H PHE A 14 -4.765 4.599 -7.048 1.00 0.00 H new ATOM 0 HA PHE A 14 -5.837 7.292 -6.755 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.199 6.073 -6.516 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -7.632 6.612 -8.084 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -8.198 3.671 -5.943 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.943 5.025 -9.780 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.344 1.374 -6.799 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.108 2.734 -10.646 1.00 0.00 H new ATOM 0 HZ PHE A 14 -7.799 0.903 -9.154 1.00 0.00 H new ATOM 187 N TYR A 15 -5.578 4.680 -4.810 1.00 0.00 N ATOM 188 CA TYR A 15 -5.573 4.248 -3.409 1.00 0.00 C ATOM 189 C TYR A 15 -4.164 3.806 -2.955 1.00 0.00 C ATOM 190 O TYR A 15 -3.814 2.625 -3.072 1.00 0.00 O ATOM 191 CB TYR A 15 -6.597 3.118 -3.206 1.00 0.00 C ATOM 192 CG TYR A 15 -7.117 2.995 -1.786 1.00 0.00 C ATOM 193 CD1 TYR A 15 -8.145 3.813 -1.328 1.00 0.00 C ATOM 194 CD2 TYR A 15 -6.582 2.062 -0.907 1.00 0.00 C ATOM 195 CE1 TYR A 15 -8.623 3.702 -0.036 1.00 0.00 C ATOM 196 CE2 TYR A 15 -7.056 1.946 0.386 1.00 0.00 C ATOM 197 CZ TYR A 15 -8.075 2.768 0.816 1.00 0.00 C ATOM 198 OH TYR A 15 -8.548 2.655 2.103 1.00 0.00 O ATOM 0 H TYR A 15 -5.189 4.001 -5.464 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.857 5.098 -2.789 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -7.440 3.283 -3.876 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.139 2.172 -3.496 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -8.576 4.547 -1.993 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.782 1.417 -1.239 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.422 4.344 0.304 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -6.630 1.214 1.056 1.00 0.00 H new ATOM 0 HH TYR A 15 -7.815 2.806 2.735 1.00 0.00 H new ATOM 208 N PRO A 16 -3.316 4.755 -2.448 1.00 0.00 N ATOM 209 CA PRO A 16 -1.957 4.428 -1.976 1.00 0.00 C ATOM 210 C PRO A 16 -1.952 3.781 -0.578 1.00 0.00 C ATOM 211 O PRO A 16 -3.009 3.620 0.038 1.00 0.00 O ATOM 212 CB PRO A 16 -1.259 5.796 -1.961 1.00 0.00 C ATOM 213 CG PRO A 16 -2.342 6.801 -1.744 1.00 0.00 C ATOM 214 CD PRO A 16 -3.603 6.212 -2.327 1.00 0.00 C ATOM 0 HA PRO A 16 -1.464 3.692 -2.611 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -0.514 5.846 -1.167 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -0.737 5.979 -2.900 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.468 7.011 -0.682 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.096 7.746 -2.229 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.462 6.395 -1.681 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.835 6.652 -3.297 1.00 0.00 H new ATOM 222 N CYS A 17 -0.756 3.412 -0.094 1.00 0.00 N ATOM 223 CA CYS A 17 -0.602 2.787 1.225 1.00 0.00 C ATOM 224 C CYS A 17 -0.413 3.849 2.315 1.00 0.00 C ATOM 225 O CYS A 17 -0.059 4.994 2.016 1.00 0.00 O ATOM 226 CB CYS A 17 0.586 1.820 1.211 1.00 0.00 C ATOM 227 SG CYS A 17 0.534 0.561 2.527 1.00 0.00 S ATOM 0 H CYS A 17 0.121 3.537 -0.600 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.511 2.229 1.451 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.621 1.318 0.244 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.508 2.393 1.307 1.00 0.00 H new ATOM 232 N CYS A 18 -0.650 3.458 3.578 1.00 0.00 N ATOM 233 CA CYS A 18 -0.522 4.372 4.722 1.00 0.00 C ATOM 234 C CYS A 18 0.950 4.548 5.156 1.00 0.00 C ATOM 235 O CYS A 18 1.549 3.615 5.706 1.00 0.00 O ATOM 236 CB CYS A 18 -1.363 3.867 5.901 1.00 0.00 C ATOM 237 SG CYS A 18 -3.149 3.761 5.554 1.00 0.00 S ATOM 0 H CYS A 18 -0.932 2.511 3.832 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.892 5.347 4.406 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.002 2.881 6.194 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.209 4.529 6.753 1.00 0.00 H new ATOM 242 N PRO A 19 1.566 5.746 4.898 1.00 0.00 N ATOM 243 CA PRO A 19 2.962 6.017 5.283 1.00 0.00 C ATOM 244 C PRO A 19 3.104 6.464 6.751 1.00 0.00 C ATOM 245 O PRO A 19 2.102 6.608 7.460 1.00 0.00 O ATOM 246 CB PRO A 19 3.364 7.138 4.317 1.00 0.00 C ATOM 247 CG PRO A 19 2.105 7.887 4.022 1.00 0.00 C ATOM 248 CD PRO A 19 0.963 6.910 4.187 1.00 0.00 C ATOM 0 HA PRO A 19 3.591 5.129 5.218 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.113 7.791 4.765 1.00 0.00 H new ATOM 0 HB3 PRO A 19 3.801 6.731 3.405 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.991 8.732 4.700 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.124 8.291 3.010 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.147 7.347 4.762 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.550 6.615 3.222 1.00 0.00 H new ATOM 256 N GLY A 20 4.352 6.679 7.188 1.00 0.00 N ATOM 257 CA GLY A 20 4.614 7.108 8.556 1.00 0.00 C ATOM 258 C GLY A 20 5.089 5.977 9.451 1.00 0.00 C ATOM 259 O GLY A 20 5.986 6.172 10.276 1.00 0.00 O ATOM 0 H GLY A 20 5.187 6.562 6.614 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.366 7.897 8.546 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.705 7.540 8.976 1.00 0.00 H new ATOM 263 N LEU A 21 4.483 4.794 9.283 1.00 0.00 N ATOM 264 CA LEU A 21 4.833 3.611 10.078 1.00 0.00 C ATOM 265 C LEU A 21 5.948 2.798 9.411 1.00 0.00 C ATOM 266 O LEU A 21 6.839 2.284 10.094 1.00 0.00 O ATOM 267 CB LEU A 21 3.598 2.724 10.292 1.00 0.00 C ATOM 268 CG LEU A 21 2.485 3.331 11.157 1.00 0.00 C ATOM 269 CD1 LEU A 21 1.518 4.146 10.306 1.00 0.00 C ATOM 270 CD2 LEU A 21 1.742 2.238 11.910 1.00 0.00 C ATOM 0 H LEU A 21 3.744 4.631 8.599 1.00 0.00 H new ATOM 0 HA LEU A 21 5.197 3.960 11.045 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.180 2.474 9.317 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.920 1.789 10.750 1.00 0.00 H new ATOM 0 HG LEU A 21 2.945 4.002 11.883 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.739 4.566 10.942 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.059 4.954 9.814 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.064 3.502 9.553 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.956 2.685 12.519 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.298 1.543 11.198 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.439 1.702 12.554 1.00 0.00 H new ATOM 282 N GLY A 22 5.885 2.691 8.078 1.00 0.00 N ATOM 283 CA GLY A 22 6.885 1.946 7.327 1.00 0.00 C ATOM 284 C GLY A 22 6.273 0.857 6.468 1.00 0.00 C ATOM 285 O GLY A 22 6.689 -0.304 6.542 1.00 0.00 O ATOM 0 H GLY A 22 5.153 3.111 7.506 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.445 2.633 6.693 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.598 1.500 8.021 1.00 0.00 H new ATOM 289 N LEU A 23 5.284 1.238 5.652 1.00 0.00 N ATOM 290 CA LEU A 23 4.597 0.296 4.766 1.00 0.00 C ATOM 291 C LEU A 23 4.841 0.650 3.303 1.00 0.00 C ATOM 292 O LEU A 23 5.025 1.823 2.963 1.00 0.00 O ATOM 293 CB LEU A 23 3.087 0.282 5.055 1.00 0.00 C ATOM 294 CG LEU A 23 2.676 -0.163 6.469 1.00 0.00 C ATOM 295 CD1 LEU A 23 1.280 0.342 6.796 1.00 0.00 C ATOM 296 CD2 LEU A 23 2.724 -1.681 6.602 1.00 0.00 C ATOM 0 H LEU A 23 4.941 2.197 5.588 1.00 0.00 H new ATOM 0 HA LEU A 23 5.002 -0.698 4.957 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.695 1.284 4.882 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.605 -0.378 4.333 1.00 0.00 H new ATOM 0 HG LEU A 23 3.386 0.266 7.176 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.002 0.020 7.800 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.266 1.431 6.748 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.569 -0.062 6.075 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.429 -1.967 7.611 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.040 -2.131 5.882 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.738 -2.031 6.407 1.00 0.00 H new ATOM 308 N THR A 24 4.840 -0.376 2.446 1.00 0.00 N ATOM 309 CA THR A 24 5.065 -0.195 1.009 1.00 0.00 C ATOM 310 C THR A 24 4.129 -1.086 0.180 1.00 0.00 C ATOM 311 O THR A 24 3.659 -2.122 0.661 1.00 0.00 O ATOM 312 CB THR A 24 6.556 -0.462 0.625 1.00 0.00 C ATOM 313 OG1 THR A 24 6.760 -0.217 -0.774 1.00 0.00 O ATOM 314 CG2 THR A 24 7.005 -1.890 0.960 1.00 0.00 C ATOM 0 H THR A 24 4.685 -1.345 2.725 1.00 0.00 H new ATOM 0 HA THR A 24 4.838 0.846 0.777 1.00 0.00 H new ATOM 0 HB THR A 24 7.160 0.224 1.219 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.698 -0.386 -1.002 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.048 -2.020 0.672 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.900 -2.063 2.031 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.387 -2.603 0.415 1.00 0.00 H new ATOM 322 N CYS A 25 3.872 -0.663 -1.064 1.00 0.00 N ATOM 323 CA CYS A 25 3.010 -1.401 -1.983 1.00 0.00 C ATOM 324 C CYS A 25 3.849 -2.241 -2.949 1.00 0.00 C ATOM 325 O CYS A 25 4.657 -1.700 -3.713 1.00 0.00 O ATOM 326 CB CYS A 25 2.123 -0.427 -2.763 1.00 0.00 C ATOM 327 SG CYS A 25 0.794 0.338 -1.777 1.00 0.00 S ATOM 0 H CYS A 25 4.256 0.197 -1.456 1.00 0.00 H new ATOM 0 HA CYS A 25 2.376 -2.073 -1.404 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.750 0.362 -3.179 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.676 -0.956 -3.604 1.00 0.00 H new ATOM 332 N ILE A 26 3.659 -3.566 -2.898 1.00 0.00 N ATOM 333 CA ILE A 26 4.397 -4.493 -3.766 1.00 0.00 C ATOM 334 C ILE A 26 3.422 -5.452 -4.483 1.00 0.00 C ATOM 335 O ILE A 26 2.614 -6.104 -3.816 1.00 0.00 O ATOM 336 CB ILE A 26 5.464 -5.320 -2.974 1.00 0.00 C ATOM 337 CG1 ILE A 26 6.361 -4.397 -2.129 1.00 0.00 C ATOM 338 CG2 ILE A 26 6.332 -6.152 -3.928 1.00 0.00 C ATOM 339 CD1 ILE A 26 6.831 -5.017 -0.826 1.00 0.00 C ATOM 0 H ILE A 26 3.001 -4.020 -2.265 1.00 0.00 H new ATOM 0 HA ILE A 26 4.924 -3.888 -4.504 1.00 0.00 H new ATOM 0 HB ILE A 26 4.927 -5.995 -2.307 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.232 -4.114 -2.720 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.815 -3.480 -1.907 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.065 -6.717 -3.353 1.00 0.00 H new ATOM 0 HG22 ILE A 26 5.700 -6.841 -4.487 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.848 -5.489 -4.622 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.457 -4.305 -0.289 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.967 -5.275 -0.213 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.407 -5.918 -1.039 1.00 0.00 H new ATOM 351 N PRO A 27 3.480 -5.555 -5.854 1.00 0.00 N ATOM 352 CA PRO A 27 4.424 -4.797 -6.719 1.00 0.00 C ATOM 353 C PRO A 27 4.130 -3.285 -6.770 1.00 0.00 C ATOM 354 O PRO A 27 5.055 -2.470 -6.712 1.00 0.00 O ATOM 355 CB PRO A 27 4.229 -5.433 -8.104 1.00 0.00 C ATOM 356 CG PRO A 27 2.868 -6.038 -8.075 1.00 0.00 C ATOM 357 CD PRO A 27 2.641 -6.480 -6.656 1.00 0.00 C ATOM 0 HA PRO A 27 5.444 -4.859 -6.341 1.00 0.00 H new ATOM 0 HB2 PRO A 27 4.310 -4.686 -8.894 1.00 0.00 H new ATOM 0 HB3 PRO A 27 4.990 -6.188 -8.300 1.00 0.00 H new ATOM 0 HG2 PRO A 27 2.113 -5.315 -8.384 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.801 -6.882 -8.762 1.00 0.00 H new ATOM 0 HD2 PRO A 27 1.589 -6.407 -6.379 1.00 0.00 H new ATOM 0 HD3 PRO A 27 2.939 -7.518 -6.509 1.00 0.00 H new ATOM 365 N GLY A 28 2.838 -2.930 -6.878 1.00 0.00 N ATOM 366 CA GLY A 28 2.428 -1.529 -6.925 1.00 0.00 C ATOM 367 C GLY A 28 2.548 -0.907 -8.309 1.00 0.00 C ATOM 368 O GLY A 28 2.892 0.272 -8.428 1.00 0.00 O ATOM 0 H GLY A 28 2.068 -3.596 -6.934 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.394 -1.450 -6.588 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.036 -0.957 -6.224 1.00 0.00 H new ATOM 372 N ASN A 29 2.274 -1.705 -9.354 1.00 0.00 N ATOM 373 CA ASN A 29 2.346 -1.229 -10.743 1.00 0.00 C ATOM 374 C ASN A 29 1.309 -1.947 -11.639 1.00 0.00 C ATOM 375 O ASN A 29 1.654 -2.912 -12.335 1.00 0.00 O ATOM 376 CB ASN A 29 3.775 -1.377 -11.320 1.00 0.00 C ATOM 377 CG ASN A 29 4.392 -2.753 -11.097 1.00 0.00 C ATOM 378 OD1 ASN A 29 5.111 -2.906 -9.992 1.00 0.00 O flip ATOM 379 ND2 ASN A 29 4.223 -3.661 -11.911 1.00 0.00 N flip ATOM 0 H ASN A 29 2.000 -2.683 -9.262 1.00 0.00 H new ATOM 0 HA ASN A 29 2.101 -0.167 -10.735 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.747 -1.171 -12.390 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.419 -0.623 -10.867 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.662 -3.498 -12.747 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.644 -4.576 -11.749 1.00 0.00 H new ATOM 386 N PRO A 30 0.010 -1.512 -11.622 1.00 0.00 N ATOM 387 CA PRO A 30 -0.487 -0.394 -10.796 1.00 0.00 C ATOM 388 C PRO A 30 -0.918 -0.824 -9.384 1.00 0.00 C ATOM 389 O PRO A 30 -0.873 -0.026 -8.442 1.00 0.00 O ATOM 390 CB PRO A 30 -1.689 0.111 -11.599 1.00 0.00 C ATOM 391 CG PRO A 30 -2.189 -1.061 -12.393 1.00 0.00 C ATOM 392 CD PRO A 30 -1.074 -2.085 -12.454 1.00 0.00 C ATOM 0 HA PRO A 30 0.285 0.355 -10.620 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.466 0.492 -10.937 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.400 0.931 -12.256 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -3.076 -1.489 -11.926 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -2.477 -0.748 -13.397 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.401 -3.050 -12.068 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.742 -2.248 -13.479 1.00 0.00 H new ATOM 400 N ASP A 31 -1.341 -2.091 -9.260 1.00 0.00 N ATOM 401 CA ASP A 31 -1.792 -2.652 -7.981 1.00 0.00 C ATOM 402 C ASP A 31 -0.631 -3.256 -7.188 1.00 0.00 C ATOM 403 O ASP A 31 0.331 -3.769 -7.770 1.00 0.00 O ATOM 404 CB ASP A 31 -2.899 -3.703 -8.203 1.00 0.00 C ATOM 405 CG ASP A 31 -2.532 -4.783 -9.216 1.00 0.00 C ATOM 406 OD1 ASP A 31 -1.968 -5.818 -8.802 1.00 0.00 O ATOM 407 OD2 ASP A 31 -2.811 -4.589 -10.418 1.00 0.00 O ATOM 0 H ASP A 31 -1.379 -2.750 -10.038 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.204 -1.832 -7.393 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -3.133 -4.177 -7.250 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -3.805 -3.197 -8.538 1.00 0.00 H new ATOM 412 N GLY A 32 -0.738 -3.180 -5.859 1.00 0.00 N ATOM 413 CA GLY A 32 0.290 -3.716 -4.981 1.00 0.00 C ATOM 414 C GLY A 32 -0.265 -4.189 -3.652 1.00 0.00 C ATOM 415 O GLY A 32 -1.482 -4.211 -3.454 1.00 0.00 O ATOM 0 H GLY A 32 -1.527 -2.752 -5.374 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.790 -4.547 -5.478 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.045 -2.951 -4.803 1.00 0.00 H new ATOM 419 N THR A 33 0.636 -4.583 -2.751 1.00 0.00 N ATOM 420 CA THR A 33 0.258 -5.052 -1.418 1.00 0.00 C ATOM 421 C THR A 33 1.033 -4.275 -0.356 1.00 0.00 C ATOM 422 O THR A 33 2.206 -3.948 -0.557 1.00 0.00 O ATOM 423 CB THR A 33 0.523 -6.569 -1.244 1.00 0.00 C ATOM 424 OG1 THR A 33 0.401 -7.243 -2.504 1.00 0.00 O ATOM 425 CG2 THR A 33 -0.454 -7.191 -0.251 1.00 0.00 C ATOM 0 H THR A 33 1.641 -4.586 -2.923 1.00 0.00 H new ATOM 0 HA THR A 33 -0.812 -4.881 -1.300 1.00 0.00 H new ATOM 0 HB THR A 33 1.537 -6.683 -0.860 1.00 0.00 H new ATOM 0 HG1 THR A 33 1.155 -6.999 -3.080 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.242 -8.256 -0.151 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.345 -6.706 0.719 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.474 -7.056 -0.611 1.00 0.00 H new ATOM 433 N CYS A 34 0.372 -3.989 0.772 1.00 0.00 N ATOM 434 CA CYS A 34 0.995 -3.238 1.866 1.00 0.00 C ATOM 435 C CYS A 34 1.744 -4.155 2.836 1.00 0.00 C ATOM 436 O CYS A 34 1.139 -4.990 3.524 1.00 0.00 O ATOM 437 CB CYS A 34 -0.055 -2.415 2.618 1.00 0.00 C ATOM 438 SG CYS A 34 -0.605 -0.921 1.731 1.00 0.00 S ATOM 0 H CYS A 34 -0.593 -4.266 0.950 1.00 0.00 H new ATOM 0 HA CYS A 34 1.726 -2.563 1.421 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.921 -3.046 2.817 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.354 -2.121 3.585 1.00 0.00 H new ATOM 443 N TYR A 35 3.071 -3.985 2.864 1.00 0.00 N ATOM 444 CA TYR A 35 3.955 -4.758 3.739 1.00 0.00 C ATOM 445 C TYR A 35 4.836 -3.822 4.570 1.00 0.00 C ATOM 446 O TYR A 35 5.021 -2.654 4.212 1.00 0.00 O ATOM 447 CB TYR A 35 4.836 -5.710 2.914 1.00 0.00 C ATOM 448 CG TYR A 35 4.132 -6.967 2.436 1.00 0.00 C ATOM 449 CD1 TYR A 35 3.789 -7.983 3.326 1.00 0.00 C ATOM 450 CD2 TYR A 35 3.821 -7.145 1.092 1.00 0.00 C ATOM 451 CE1 TYR A 35 3.157 -9.132 2.891 1.00 0.00 C ATOM 452 CE2 TYR A 35 3.190 -8.293 0.651 1.00 0.00 C ATOM 453 CZ TYR A 35 2.860 -9.282 1.553 1.00 0.00 C ATOM 454 OH TYR A 35 2.232 -10.426 1.116 1.00 0.00 O ATOM 0 H TYR A 35 3.561 -3.307 2.280 1.00 0.00 H new ATOM 0 HA TYR A 35 3.335 -5.350 4.412 1.00 0.00 H new ATOM 0 HB2 TYR A 35 5.218 -5.171 2.047 1.00 0.00 H new ATOM 0 HB3 TYR A 35 5.698 -5.998 3.515 1.00 0.00 H new ATOM 0 HD1 TYR A 35 4.021 -7.870 4.375 1.00 0.00 H new ATOM 0 HD2 TYR A 35 4.077 -6.373 0.381 1.00 0.00 H new ATOM 0 HE1 TYR A 35 2.897 -9.908 3.595 1.00 0.00 H new ATOM 0 HE2 TYR A 35 2.956 -8.415 -0.396 1.00 0.00 H new ATOM 0 HH TYR A 35 2.094 -10.374 0.147 1.00 0.00 H new ATOM 464 N TYR A 36 5.380 -4.347 5.676 1.00 0.00 N ATOM 465 CA TYR A 36 6.243 -3.569 6.568 1.00 0.00 C ATOM 466 C TYR A 36 7.718 -3.762 6.209 1.00 0.00 C ATOM 467 O TYR A 36 8.168 -4.891 5.989 1.00 0.00 O ATOM 468 CB TYR A 36 5.996 -3.976 8.026 1.00 0.00 C ATOM 469 CG TYR A 36 6.376 -2.913 9.039 1.00 0.00 C ATOM 470 CD1 TYR A 36 5.469 -1.931 9.418 1.00 0.00 C ATOM 471 CD2 TYR A 36 7.640 -2.896 9.614 1.00 0.00 C ATOM 472 CE1 TYR A 36 5.812 -0.961 10.341 1.00 0.00 C ATOM 473 CE2 TYR A 36 7.990 -1.931 10.539 1.00 0.00 C ATOM 474 CZ TYR A 36 7.073 -0.966 10.898 1.00 0.00 C ATOM 475 OH TYR A 36 7.419 -0.002 11.818 1.00 0.00 O ATOM 0 H TYR A 36 5.235 -5.312 5.973 1.00 0.00 H new ATOM 0 HA TYR A 36 5.999 -2.514 6.446 1.00 0.00 H new ATOM 0 HB2 TYR A 36 4.941 -4.220 8.150 1.00 0.00 H new ATOM 0 HB3 TYR A 36 6.560 -4.884 8.239 1.00 0.00 H new ATOM 0 HD1 TYR A 36 4.480 -1.926 8.984 1.00 0.00 H new ATOM 0 HD2 TYR A 36 8.361 -3.649 9.334 1.00 0.00 H new ATOM 0 HE1 TYR A 36 5.096 -0.203 10.624 1.00 0.00 H new ATOM 0 HE2 TYR A 36 8.977 -1.933 10.978 1.00 0.00 H new ATOM 0 HH TYR A 36 7.293 0.886 11.424 1.00 0.00 H new ATOM 485 N LEU A 37 8.455 -2.647 6.156 1.00 0.00 N ATOM 486 CA LEU A 37 9.882 -2.667 5.831 1.00 0.00 C ATOM 487 C LEU A 37 10.730 -2.577 7.100 1.00 0.00 C ATOM 488 O LEU A 37 11.507 -3.521 7.357 1.00 0.00 O ATOM 489 CB LEU A 37 10.233 -1.518 4.873 1.00 0.00 C ATOM 490 CG LEU A 37 9.747 -1.685 3.429 1.00 0.00 C ATOM 491 CD1 LEU A 37 9.559 -0.324 2.776 1.00 0.00 C ATOM 492 CD2 LEU A 37 10.727 -2.526 2.617 1.00 0.00 C ATOM 493 OXT LEU A 37 10.604 -1.570 7.831 1.00 0.00 O ATOM 0 H LEU A 37 8.082 -1.715 6.336 1.00 0.00 H new ATOM 0 HA LEU A 37 10.103 -3.613 5.337 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.814 -0.595 5.273 1.00 0.00 H new ATOM 0 HB3 LEU A 37 11.316 -1.398 4.861 1.00 0.00 H new ATOM 0 HG LEU A 37 8.789 -2.204 3.451 1.00 0.00 H new ATOM 0 HD11 LEU A 37 9.214 -0.457 1.751 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.820 0.249 3.336 1.00 0.00 H new ATOM 0 HD13 LEU A 37 10.508 0.212 2.773 1.00 0.00 H new ATOM 0 HD21 LEU A 37 10.359 -2.629 1.596 1.00 0.00 H new ATOM 0 HD22 LEU A 37 11.701 -2.038 2.604 1.00 0.00 H new ATOM 0 HD23 LEU A 37 10.822 -3.513 3.070 1.00 0.00 H new