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=9.86e-05 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 TYR OH : rot -109:sc= 0.126 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN :FLIP amide:sc= -0.973 F(o=-1.9!,f=-0.97) USER MOD Single : A 33 THR OG1 : rot 71:sc= 0.344 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot -47:sc= 0.398 USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 3 -5.690 5.810 2.385 1.00 0.00 N ATOM 23 CA CYS A 3 -4.556 4.896 2.240 1.00 0.00 C ATOM 24 C CYS A 3 -4.916 3.494 2.734 1.00 0.00 C ATOM 25 O CYS A 3 -5.830 3.334 3.550 1.00 0.00 O ATOM 26 CB CYS A 3 -3.343 5.434 3.005 1.00 0.00 C ATOM 27 SG CYS A 3 -3.597 5.588 4.804 1.00 0.00 S ATOM 0 HA CYS A 3 -4.305 4.828 1.181 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.493 4.775 2.825 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.079 6.412 2.602 1.00 0.00 H new ATOM 32 N ALA A 4 -4.189 2.484 2.235 1.00 0.00 N ATOM 33 CA ALA A 4 -4.429 1.092 2.614 1.00 0.00 C ATOM 34 C ALA A 4 -3.561 0.659 3.789 1.00 0.00 C ATOM 35 O ALA A 4 -2.432 1.135 3.953 1.00 0.00 O ATOM 36 CB ALA A 4 -4.179 0.168 1.433 1.00 0.00 C ATOM 0 H ALA A 4 -3.429 2.610 1.567 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.472 1.023 2.922 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.362 -0.864 1.733 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -4.850 0.433 0.616 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -3.146 0.272 1.102 1.00 0.00 H new ATOM 42 N PHE A 5 -4.115 -0.249 4.601 1.00 0.00 N ATOM 43 CA PHE A 5 -3.421 -0.804 5.770 1.00 0.00 C ATOM 44 C PHE A 5 -2.559 -2.010 5.361 1.00 0.00 C ATOM 45 O PHE A 5 -2.561 -2.412 4.195 1.00 0.00 O ATOM 46 CB PHE A 5 -4.441 -1.219 6.850 1.00 0.00 C ATOM 47 CG PHE A 5 -5.623 -0.296 6.962 1.00 0.00 C ATOM 48 CD1 PHE A 5 -5.579 0.821 7.780 1.00 0.00 C ATOM 49 CD2 PHE A 5 -6.771 -0.541 6.227 1.00 0.00 C ATOM 50 CE1 PHE A 5 -6.662 1.673 7.865 1.00 0.00 C ATOM 51 CE2 PHE A 5 -7.853 0.308 6.305 1.00 0.00 C ATOM 52 CZ PHE A 5 -7.799 1.416 7.124 1.00 0.00 C ATOM 0 H PHE A 5 -5.056 -0.620 4.467 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.768 -0.035 6.182 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.798 -2.225 6.630 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.935 -1.264 7.815 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.689 1.027 8.357 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.818 -1.408 5.585 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.620 2.539 8.510 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -8.742 0.106 5.726 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.646 2.083 7.186 1.00 0.00 H new ATOM 62 N GLU A 6 -1.828 -2.578 6.331 1.00 0.00 N ATOM 63 CA GLU A 6 -0.950 -3.735 6.095 1.00 0.00 C ATOM 64 C GLU A 6 -1.754 -5.032 5.923 1.00 0.00 C ATOM 65 O GLU A 6 -2.698 -5.291 6.676 1.00 0.00 O ATOM 66 CB GLU A 6 0.036 -3.882 7.266 1.00 0.00 C ATOM 67 CG GLU A 6 1.259 -4.744 6.961 1.00 0.00 C ATOM 68 CD GLU A 6 2.158 -4.925 8.168 1.00 0.00 C ATOM 69 OE1 GLU A 6 2.884 -3.970 8.516 1.00 0.00 O ATOM 70 OE2 GLU A 6 2.136 -6.021 8.766 1.00 0.00 O ATOM 0 H GLU A 6 -1.828 -2.251 7.297 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.402 -3.559 5.169 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.373 -2.890 7.567 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.492 -4.312 8.117 1.00 0.00 H new ATOM 0 HG2 GLU A 6 0.931 -5.721 6.606 1.00 0.00 H new ATOM 0 HG3 GLU A 6 1.829 -4.286 6.153 1.00 0.00 H new ATOM 77 N GLY A 7 -1.360 -5.829 4.923 1.00 0.00 N ATOM 78 CA GLY A 7 -2.021 -7.104 4.658 1.00 0.00 C ATOM 79 C GLY A 7 -3.115 -7.034 3.599 1.00 0.00 C ATOM 80 O GLY A 7 -3.855 -8.006 3.420 1.00 0.00 O ATOM 0 H GLY A 7 -0.591 -5.612 4.289 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.272 -7.830 4.342 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.454 -7.476 5.587 1.00 0.00 H new ATOM 84 N GLU A 8 -3.221 -5.896 2.898 1.00 0.00 N ATOM 85 CA GLU A 8 -4.237 -5.723 1.851 1.00 0.00 C ATOM 86 C GLU A 8 -3.625 -5.132 0.567 1.00 0.00 C ATOM 87 O GLU A 8 -2.427 -4.824 0.525 1.00 0.00 O ATOM 88 CB GLU A 8 -5.421 -4.865 2.368 1.00 0.00 C ATOM 89 CG GLU A 8 -5.055 -3.458 2.836 1.00 0.00 C ATOM 90 CD GLU A 8 -6.262 -2.667 3.300 1.00 0.00 C ATOM 91 OE1 GLU A 8 -6.750 -2.932 4.418 1.00 0.00 O ATOM 92 OE2 GLU A 8 -6.719 -1.783 2.545 1.00 0.00 O ATOM 0 H GLU A 8 -2.618 -5.085 3.037 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.628 -6.708 1.596 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.163 -4.784 1.574 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.896 -5.393 3.195 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.334 -3.526 3.651 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.566 -2.924 2.022 1.00 0.00 H new ATOM 99 N SER A 9 -4.466 -4.980 -0.471 1.00 0.00 N ATOM 100 CA SER A 9 -4.037 -4.444 -1.765 1.00 0.00 C ATOM 101 C SER A 9 -4.138 -2.918 -1.804 1.00 0.00 C ATOM 102 O SER A 9 -5.022 -2.328 -1.177 1.00 0.00 O ATOM 103 CB SER A 9 -4.875 -5.052 -2.893 1.00 0.00 C ATOM 104 OG SER A 9 -6.263 -4.878 -2.655 1.00 0.00 O ATOM 0 H SER A 9 -5.455 -5.225 -0.433 1.00 0.00 H new ATOM 0 HA SER A 9 -2.990 -4.715 -1.905 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.605 -4.586 -3.841 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.650 -6.115 -2.984 1.00 0.00 H new ATOM 0 HG SER A 9 -6.773 -5.274 -3.392 1.00 0.00 H new ATOM 110 N CYS A 10 -3.217 -2.299 -2.552 1.00 0.00 N ATOM 111 CA CYS A 10 -3.160 -0.843 -2.699 1.00 0.00 C ATOM 112 C CYS A 10 -2.858 -0.458 -4.147 1.00 0.00 C ATOM 113 O CYS A 10 -1.896 -0.958 -4.740 1.00 0.00 O ATOM 114 CB CYS A 10 -2.089 -0.264 -1.764 1.00 0.00 C ATOM 115 SG CYS A 10 -0.498 -1.154 -1.831 1.00 0.00 S ATOM 0 H CYS A 10 -2.492 -2.794 -3.071 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.131 -0.429 -2.429 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.921 0.782 -2.022 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.464 -0.284 -0.741 1.00 0.00 H new ATOM 120 N ASN A 11 -3.694 0.424 -4.708 1.00 0.00 N ATOM 121 CA ASN A 11 -3.528 0.893 -6.086 1.00 0.00 C ATOM 122 C ASN A 11 -2.868 2.269 -6.117 1.00 0.00 C ATOM 123 O ASN A 11 -3.424 3.248 -5.609 1.00 0.00 O ATOM 124 CB ASN A 11 -4.878 0.936 -6.808 1.00 0.00 C ATOM 125 CG ASN A 11 -5.154 -0.333 -7.589 1.00 0.00 C ATOM 126 OD1 ASN A 11 -5.782 -1.264 -7.084 1.00 0.00 O ATOM 127 ND2 ASN A 11 -4.680 -0.376 -8.828 1.00 0.00 N ATOM 0 H ASN A 11 -4.496 0.828 -4.224 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.878 0.189 -6.605 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.673 1.091 -6.078 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.898 1.789 -7.486 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.831 -1.205 -9.403 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.165 0.420 -9.205 1.00 0.00 H new ATOM 134 N VAL A 12 -1.691 2.337 -6.756 1.00 0.00 N ATOM 135 CA VAL A 12 -0.905 3.587 -6.856 1.00 0.00 C ATOM 136 C VAL A 12 -1.533 4.622 -7.819 1.00 0.00 C ATOM 137 O VAL A 12 -0.913 5.647 -8.128 1.00 0.00 O ATOM 138 CB VAL A 12 0.577 3.309 -7.275 1.00 0.00 C ATOM 139 CG1 VAL A 12 1.300 2.500 -6.205 1.00 0.00 C ATOM 140 CG2 VAL A 12 0.675 2.597 -8.628 1.00 0.00 C ATOM 0 H VAL A 12 -1.255 1.538 -7.216 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.917 4.017 -5.854 1.00 0.00 H new ATOM 0 HB VAL A 12 1.062 4.280 -7.378 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.328 2.319 -6.518 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.299 3.055 -5.267 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.791 1.547 -6.064 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.723 2.427 -8.874 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.155 1.641 -8.574 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.217 3.216 -9.399 1.00 0.00 H new ATOM 150 N GLN A 13 -2.763 4.352 -8.270 1.00 0.00 N ATOM 151 CA GLN A 13 -3.464 5.239 -9.195 1.00 0.00 C ATOM 152 C GLN A 13 -4.528 6.081 -8.477 1.00 0.00 C ATOM 153 O GLN A 13 -4.816 7.204 -8.900 1.00 0.00 O ATOM 154 CB GLN A 13 -4.108 4.408 -10.317 1.00 0.00 C ATOM 155 CG GLN A 13 -4.297 5.158 -11.635 1.00 0.00 C ATOM 156 CD GLN A 13 -3.019 5.261 -12.449 1.00 0.00 C ATOM 157 OE1 GLN A 13 -2.251 6.213 -12.304 1.00 0.00 O ATOM 158 NE2 GLN A 13 -2.785 4.278 -13.310 1.00 0.00 N ATOM 0 H GLN A 13 -3.293 3.521 -8.006 1.00 0.00 H new ATOM 0 HA GLN A 13 -2.736 5.929 -9.622 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.491 3.528 -10.500 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.079 4.050 -9.975 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -5.059 4.652 -12.228 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.669 6.161 -11.426 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.448 3.508 -13.398 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -1.942 4.292 -13.884 1.00 0.00 H new ATOM 167 N PHE A 14 -5.105 5.534 -7.392 1.00 0.00 N ATOM 168 CA PHE A 14 -6.161 6.230 -6.631 1.00 0.00 C ATOM 169 C PHE A 14 -6.154 5.871 -5.138 1.00 0.00 C ATOM 170 O PHE A 14 -6.591 6.679 -4.313 1.00 0.00 O ATOM 171 CB PHE A 14 -7.556 5.921 -7.221 1.00 0.00 C ATOM 172 CG PHE A 14 -7.697 4.516 -7.746 1.00 0.00 C ATOM 173 CD1 PHE A 14 -8.083 3.482 -6.910 1.00 0.00 C ATOM 174 CD2 PHE A 14 -7.415 4.234 -9.071 1.00 0.00 C ATOM 175 CE1 PHE A 14 -8.181 2.190 -7.387 1.00 0.00 C ATOM 176 CE2 PHE A 14 -7.517 2.946 -9.556 1.00 0.00 C ATOM 177 CZ PHE A 14 -7.898 1.923 -8.712 1.00 0.00 C ATOM 0 H PHE A 14 -4.860 4.615 -7.023 1.00 0.00 H new ATOM 0 HA PHE A 14 -5.946 7.295 -6.719 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.310 6.089 -6.452 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -7.762 6.623 -8.029 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -8.310 3.688 -5.874 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -7.112 5.031 -9.733 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.478 1.390 -6.725 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.299 2.739 -10.593 1.00 0.00 H new ATOM 0 HZ PHE A 14 -7.975 0.913 -9.088 1.00 0.00 H new ATOM 187 N TYR A 15 -5.662 4.672 -4.793 1.00 0.00 N ATOM 188 CA TYR A 15 -5.640 4.227 -3.395 1.00 0.00 C ATOM 189 C TYR A 15 -4.218 3.813 -2.952 1.00 0.00 C ATOM 190 O TYR A 15 -3.847 2.639 -3.070 1.00 0.00 O ATOM 191 CB TYR A 15 -6.639 3.071 -3.205 1.00 0.00 C ATOM 192 CG TYR A 15 -7.123 2.883 -1.779 1.00 0.00 C ATOM 193 CD1 TYR A 15 -8.095 3.717 -1.235 1.00 0.00 C ATOM 194 CD2 TYR A 15 -6.613 1.866 -0.982 1.00 0.00 C ATOM 195 CE1 TYR A 15 -8.542 3.542 0.061 1.00 0.00 C ATOM 196 CE2 TYR A 15 -7.056 1.686 0.315 1.00 0.00 C ATOM 197 CZ TYR A 15 -8.019 2.526 0.831 1.00 0.00 C ATOM 198 OH TYR A 15 -8.462 2.348 2.122 1.00 0.00 O ATOM 0 H TYR A 15 -5.278 4.000 -5.457 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.939 5.062 -2.761 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -7.502 3.244 -3.848 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.172 2.145 -3.541 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -8.507 4.514 -1.836 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.858 1.205 -1.382 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.297 4.198 0.468 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -6.649 0.890 0.921 1.00 0.00 H new ATOM 0 HH TYR A 15 -7.756 2.610 2.749 1.00 0.00 H new ATOM 208 N PRO A 16 -3.383 4.777 -2.450 1.00 0.00 N ATOM 209 CA PRO A 16 -2.013 4.473 -1.992 1.00 0.00 C ATOM 210 C PRO A 16 -1.985 3.797 -0.608 1.00 0.00 C ATOM 211 O PRO A 16 -3.036 3.597 0.005 1.00 0.00 O ATOM 212 CB PRO A 16 -1.346 5.856 -1.951 1.00 0.00 C ATOM 213 CG PRO A 16 -2.451 6.832 -1.718 1.00 0.00 C ATOM 214 CD PRO A 16 -3.697 6.227 -2.317 1.00 0.00 C ATOM 0 HA PRO A 16 -1.507 3.763 -2.646 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -0.603 5.909 -1.155 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -0.827 6.068 -2.886 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.585 7.018 -0.652 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.224 7.791 -2.183 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.564 6.388 -1.676 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.929 6.673 -3.284 1.00 0.00 H new ATOM 222 N CYS A 17 -0.779 3.447 -0.135 1.00 0.00 N ATOM 223 CA CYS A 17 -0.608 2.798 1.171 1.00 0.00 C ATOM 224 C CYS A 17 -0.414 3.839 2.278 1.00 0.00 C ATOM 225 O CYS A 17 -0.049 4.985 1.998 1.00 0.00 O ATOM 226 CB CYS A 17 0.588 1.842 1.128 1.00 0.00 C ATOM 227 SG CYS A 17 0.592 0.599 2.460 1.00 0.00 S ATOM 0 H CYS A 17 0.093 3.604 -0.640 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.511 2.230 1.394 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.595 1.329 0.166 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.508 2.424 1.186 1.00 0.00 H new ATOM 232 N CYS A 18 -0.660 3.431 3.535 1.00 0.00 N ATOM 233 CA CYS A 18 -0.526 4.326 4.694 1.00 0.00 C ATOM 234 C CYS A 18 0.947 4.482 5.136 1.00 0.00 C ATOM 235 O CYS A 18 1.533 3.539 5.681 1.00 0.00 O ATOM 236 CB CYS A 18 -1.376 3.812 5.862 1.00 0.00 C ATOM 237 SG CYS A 18 -3.162 3.735 5.509 1.00 0.00 S ATOM 0 H CYS A 18 -0.954 2.484 3.773 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.885 5.310 4.391 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.029 2.817 6.139 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.215 4.458 6.725 1.00 0.00 H new ATOM 242 N PRO A 19 1.576 5.676 4.890 1.00 0.00 N ATOM 243 CA PRO A 19 2.974 5.930 5.282 1.00 0.00 C ATOM 244 C PRO A 19 3.114 6.386 6.748 1.00 0.00 C ATOM 245 O PRO A 19 2.111 6.542 7.451 1.00 0.00 O ATOM 246 CB PRO A 19 3.395 7.040 4.310 1.00 0.00 C ATOM 247 CG PRO A 19 2.148 7.807 4.006 1.00 0.00 C ATOM 248 CD PRO A 19 0.989 6.851 4.184 1.00 0.00 C ATOM 0 HA PRO A 19 3.591 5.033 5.228 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.152 7.685 4.756 1.00 0.00 H new ATOM 0 HB3 PRO A 19 3.828 6.621 3.402 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.049 8.663 4.674 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.173 8.198 2.989 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.187 7.304 4.767 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.561 6.563 3.224 1.00 0.00 H new ATOM 256 N GLY A 20 4.362 6.594 7.188 1.00 0.00 N ATOM 257 CA GLY A 20 4.622 7.032 8.554 1.00 0.00 C ATOM 258 C GLY A 20 5.080 5.903 9.461 1.00 0.00 C ATOM 259 O GLY A 20 5.968 6.098 10.296 1.00 0.00 O ATOM 0 H GLY A 20 5.198 6.466 6.618 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.383 7.812 8.541 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.716 7.477 8.966 1.00 0.00 H new ATOM 263 N LEU A 21 4.470 4.723 9.292 1.00 0.00 N ATOM 264 CA LEU A 21 4.803 3.542 10.097 1.00 0.00 C ATOM 265 C LEU A 21 5.922 2.720 9.450 1.00 0.00 C ATOM 266 O LEU A 21 6.779 2.172 10.151 1.00 0.00 O ATOM 267 CB LEU A 21 3.560 2.662 10.296 1.00 0.00 C ATOM 268 CG LEU A 21 2.433 3.284 11.133 1.00 0.00 C ATOM 269 CD1 LEU A 21 1.483 4.089 10.255 1.00 0.00 C ATOM 270 CD2 LEU A 21 1.675 2.202 11.887 1.00 0.00 C ATOM 0 H LEU A 21 3.738 4.561 8.600 1.00 0.00 H new ATOM 0 HA LEU A 21 5.155 3.893 11.067 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.160 2.403 9.316 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.869 1.730 10.770 1.00 0.00 H new ATOM 0 HG LEU A 21 2.882 3.964 11.857 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.694 4.519 10.872 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.034 4.889 9.761 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.040 3.435 9.503 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.879 2.658 12.476 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.242 1.498 11.176 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.359 1.673 12.550 1.00 0.00 H new ATOM 282 N GLY A 22 5.902 2.643 8.114 1.00 0.00 N ATOM 283 CA GLY A 22 6.908 1.892 7.378 1.00 0.00 C ATOM 284 C GLY A 22 6.298 0.813 6.505 1.00 0.00 C ATOM 285 O GLY A 22 6.703 -0.352 6.576 1.00 0.00 O ATOM 0 H GLY A 22 5.199 3.093 7.528 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.485 2.576 6.756 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.604 1.436 8.082 1.00 0.00 H new ATOM 289 N LEU A 23 5.323 1.209 5.680 1.00 0.00 N ATOM 290 CA LEU A 23 4.634 0.282 4.781 1.00 0.00 C ATOM 291 C LEU A 23 4.939 0.608 3.322 1.00 0.00 C ATOM 292 O LEU A 23 5.171 1.769 2.974 1.00 0.00 O ATOM 293 CB LEU A 23 3.115 0.328 5.018 1.00 0.00 C ATOM 294 CG LEU A 23 2.642 -0.045 6.433 1.00 0.00 C ATOM 295 CD1 LEU A 23 1.257 0.526 6.693 1.00 0.00 C ATOM 296 CD2 LEU A 23 2.627 -1.556 6.625 1.00 0.00 C ATOM 0 H LEU A 23 4.993 2.172 5.618 1.00 0.00 H new ATOM 0 HA LEU A 23 4.997 -0.723 4.996 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.762 1.334 4.792 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.636 -0.345 4.307 1.00 0.00 H new ATOM 0 HG LEU A 23 3.345 0.384 7.147 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.934 0.254 7.698 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.288 1.612 6.603 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.554 0.122 5.965 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.289 -1.791 7.634 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.950 -2.008 5.901 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.632 -1.951 6.478 1.00 0.00 H new ATOM 308 N THR A 24 4.934 -0.430 2.480 1.00 0.00 N ATOM 309 CA THR A 24 5.210 -0.277 1.049 1.00 0.00 C ATOM 310 C THR A 24 4.267 -1.144 0.203 1.00 0.00 C ATOM 311 O THR A 24 3.791 -2.187 0.664 1.00 0.00 O ATOM 312 CB THR A 24 6.701 -0.599 0.711 1.00 0.00 C ATOM 313 OG1 THR A 24 6.947 -0.405 -0.689 1.00 0.00 O ATOM 314 CG2 THR A 24 7.101 -2.027 1.103 1.00 0.00 C ATOM 0 H THR A 24 4.741 -1.390 2.767 1.00 0.00 H new ATOM 0 HA THR A 24 5.029 0.768 0.799 1.00 0.00 H new ATOM 0 HB THR A 24 7.310 0.088 1.299 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.885 -0.608 -0.888 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.147 -2.196 0.845 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.965 -2.161 2.176 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.476 -2.740 0.566 1.00 0.00 H new ATOM 322 N CYS A 25 4.010 -0.694 -1.031 1.00 0.00 N ATOM 323 CA CYS A 25 3.143 -1.408 -1.966 1.00 0.00 C ATOM 324 C CYS A 25 3.973 -2.267 -2.921 1.00 0.00 C ATOM 325 O CYS A 25 4.853 -1.754 -3.622 1.00 0.00 O ATOM 326 CB CYS A 25 2.291 -0.413 -2.759 1.00 0.00 C ATOM 327 SG CYS A 25 0.906 0.311 -1.819 1.00 0.00 S ATOM 0 H CYS A 25 4.397 0.172 -1.405 1.00 0.00 H new ATOM 0 HA CYS A 25 2.485 -2.063 -1.395 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.933 0.393 -3.115 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.892 -0.916 -3.640 1.00 0.00 H new ATOM 332 N ILE A 26 3.691 -3.574 -2.934 1.00 0.00 N ATOM 333 CA ILE A 26 4.411 -4.518 -3.797 1.00 0.00 C ATOM 334 C ILE A 26 3.413 -5.344 -4.639 1.00 0.00 C ATOM 335 O ILE A 26 2.545 -6.012 -4.071 1.00 0.00 O ATOM 336 CB ILE A 26 5.338 -5.463 -2.966 1.00 0.00 C ATOM 337 CG1 ILE A 26 6.319 -4.638 -2.111 1.00 0.00 C ATOM 338 CG2 ILE A 26 6.119 -6.420 -3.875 1.00 0.00 C ATOM 339 CD1 ILE A 26 6.679 -5.280 -0.785 1.00 0.00 C ATOM 0 H ILE A 26 2.968 -4.003 -2.356 1.00 0.00 H new ATOM 0 HA ILE A 26 5.045 -3.939 -4.468 1.00 0.00 H new ATOM 0 HB ILE A 26 4.701 -6.057 -2.310 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.233 -4.474 -2.683 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.882 -3.658 -1.921 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.754 -7.063 -3.266 1.00 0.00 H new ATOM 0 HG22 ILE A 26 5.420 -7.033 -4.444 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.739 -5.844 -4.562 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.373 -4.636 -0.245 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.776 -5.419 -0.191 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.147 -6.248 -0.965 1.00 0.00 H new ATOM 351 N PRO A 27 3.524 -5.318 -6.009 1.00 0.00 N ATOM 352 CA PRO A 27 4.543 -4.548 -6.756 1.00 0.00 C ATOM 353 C PRO A 27 4.232 -3.047 -6.800 1.00 0.00 C ATOM 354 O PRO A 27 5.135 -2.218 -6.654 1.00 0.00 O ATOM 355 CB PRO A 27 4.496 -5.141 -8.177 1.00 0.00 C ATOM 356 CG PRO A 27 3.509 -6.264 -8.141 1.00 0.00 C ATOM 357 CD PRO A 27 2.639 -6.043 -6.937 1.00 0.00 C ATOM 0 HA PRO A 27 5.522 -4.626 -6.282 1.00 0.00 H new ATOM 0 HB2 PRO A 27 4.196 -4.385 -8.902 1.00 0.00 H new ATOM 0 HB3 PRO A 27 5.480 -5.500 -8.479 1.00 0.00 H new ATOM 0 HG2 PRO A 27 2.910 -6.281 -9.052 1.00 0.00 H new ATOM 0 HG3 PRO A 27 4.020 -7.225 -8.077 1.00 0.00 H new ATOM 0 HD2 PRO A 27 1.751 -5.461 -7.184 1.00 0.00 H new ATOM 0 HD3 PRO A 27 2.294 -6.985 -6.511 1.00 0.00 H new ATOM 365 N GLY A 28 2.947 -2.717 -7.004 1.00 0.00 N ATOM 366 CA GLY A 28 2.517 -1.327 -7.063 1.00 0.00 C ATOM 367 C GLY A 28 2.547 -0.754 -8.471 1.00 0.00 C ATOM 368 O GLY A 28 2.802 0.440 -8.647 1.00 0.00 O ATOM 0 H GLY A 28 2.197 -3.397 -7.129 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.505 -1.249 -6.667 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.159 -0.726 -6.419 1.00 0.00 H new ATOM 372 N ASN A 29 2.300 -1.612 -9.474 1.00 0.00 N ATOM 373 CA ASN A 29 2.292 -1.188 -10.880 1.00 0.00 C ATOM 374 C ASN A 29 1.231 -1.965 -11.694 1.00 0.00 C ATOM 375 O ASN A 29 1.567 -2.947 -12.370 1.00 0.00 O ATOM 376 CB ASN A 29 3.694 -1.323 -11.521 1.00 0.00 C ATOM 377 CG ASN A 29 4.358 -2.673 -11.277 1.00 0.00 C ATOM 378 OD1 ASN A 29 5.143 -2.761 -10.210 1.00 0.00 O flip ATOM 379 ND2 ASN A 29 4.166 -3.619 -12.041 1.00 0.00 N flip ATOM 0 H ASN A 29 2.103 -2.603 -9.335 1.00 0.00 H new ATOM 0 HA ASN A 29 2.021 -0.132 -10.900 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.609 -1.160 -12.595 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.339 -0.536 -11.130 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.554 -3.506 -12.849 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.619 -4.516 -11.866 1.00 0.00 H new ATOM 386 N PRO A 30 -0.076 -1.562 -11.628 1.00 0.00 N ATOM 387 CA PRO A 30 -0.565 -0.426 -10.820 1.00 0.00 C ATOM 388 C PRO A 30 -0.966 -0.817 -9.385 1.00 0.00 C ATOM 389 O PRO A 30 -0.927 0.016 -8.473 1.00 0.00 O ATOM 390 CB PRO A 30 -1.789 0.041 -11.612 1.00 0.00 C ATOM 391 CG PRO A 30 -2.298 -1.163 -12.354 1.00 0.00 C ATOM 392 CD PRO A 30 -1.183 -2.190 -12.387 1.00 0.00 C ATOM 0 HA PRO A 30 0.205 0.332 -10.680 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.554 0.439 -10.946 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.522 0.840 -12.304 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -3.180 -1.572 -11.861 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -2.597 -0.890 -13.366 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.495 -3.129 -11.930 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.883 -2.418 -13.410 1.00 0.00 H new ATOM 400 N ASP A 31 -1.355 -2.087 -9.210 1.00 0.00 N ATOM 401 CA ASP A 31 -1.781 -2.610 -7.907 1.00 0.00 C ATOM 402 C ASP A 31 -0.616 -3.235 -7.134 1.00 0.00 C ATOM 403 O ASP A 31 0.368 -3.689 -7.729 1.00 0.00 O ATOM 404 CB ASP A 31 -2.927 -3.630 -8.078 1.00 0.00 C ATOM 405 CG ASP A 31 -2.622 -4.742 -9.077 1.00 0.00 C ATOM 406 OD1 ASP A 31 -2.079 -5.785 -8.657 1.00 0.00 O ATOM 407 OD2 ASP A 31 -2.927 -4.563 -10.275 1.00 0.00 O ATOM 0 H ASP A 31 -1.383 -2.775 -9.962 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.147 -1.766 -7.322 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -3.150 -4.077 -7.109 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -3.825 -3.102 -8.400 1.00 0.00 H new ATOM 412 N GLY A 32 -0.745 -3.239 -5.803 1.00 0.00 N ATOM 413 CA GLY A 32 0.279 -3.809 -4.940 1.00 0.00 C ATOM 414 C GLY A 32 -0.268 -4.241 -3.593 1.00 0.00 C ATOM 415 O GLY A 32 -1.483 -4.229 -3.376 1.00 0.00 O ATOM 0 H GLY A 32 -1.549 -2.854 -5.307 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.731 -4.668 -5.437 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.071 -3.075 -4.788 1.00 0.00 H new ATOM 419 N THR A 33 0.638 -4.635 -2.698 1.00 0.00 N ATOM 420 CA THR A 33 0.270 -5.072 -1.352 1.00 0.00 C ATOM 421 C THR A 33 1.061 -4.278 -0.315 1.00 0.00 C ATOM 422 O THR A 33 2.225 -3.937 -0.546 1.00 0.00 O ATOM 423 CB THR A 33 0.527 -6.587 -1.149 1.00 0.00 C ATOM 424 OG1 THR A 33 0.381 -7.288 -2.392 1.00 0.00 O ATOM 425 CG2 THR A 33 -0.439 -7.180 -0.128 1.00 0.00 C ATOM 0 H THR A 33 1.641 -4.660 -2.884 1.00 0.00 H new ATOM 0 HA THR A 33 -0.797 -4.891 -1.226 1.00 0.00 H new ATOM 0 HB THR A 33 1.546 -6.700 -0.778 1.00 0.00 H new ATOM 0 HG1 THR A 33 1.127 -7.061 -2.985 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.233 -8.244 -0.008 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.311 -6.675 0.830 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.463 -7.045 -0.475 1.00 0.00 H new ATOM 433 N CYS A 34 0.422 -3.992 0.825 1.00 0.00 N ATOM 434 CA CYS A 34 1.061 -3.230 1.900 1.00 0.00 C ATOM 435 C CYS A 34 1.796 -4.143 2.883 1.00 0.00 C ATOM 436 O CYS A 34 1.178 -4.950 3.590 1.00 0.00 O ATOM 437 CB CYS A 34 0.029 -2.376 2.640 1.00 0.00 C ATOM 438 SG CYS A 34 -0.535 -0.915 1.710 1.00 0.00 S ATOM 0 H CYS A 34 -0.537 -4.277 1.025 1.00 0.00 H new ATOM 0 HA CYS A 34 1.800 -2.574 1.440 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.835 -2.996 2.880 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.458 -2.047 3.587 1.00 0.00 H new ATOM 443 N TYR A 35 3.126 -4.003 2.901 1.00 0.00 N ATOM 444 CA TYR A 35 3.992 -4.781 3.787 1.00 0.00 C ATOM 445 C TYR A 35 4.879 -3.853 4.618 1.00 0.00 C ATOM 446 O TYR A 35 5.123 -2.706 4.229 1.00 0.00 O ATOM 447 CB TYR A 35 4.862 -5.753 2.977 1.00 0.00 C ATOM 448 CG TYR A 35 4.158 -7.034 2.569 1.00 0.00 C ATOM 449 CD1 TYR A 35 3.925 -8.049 3.494 1.00 0.00 C ATOM 450 CD2 TYR A 35 3.736 -7.234 1.259 1.00 0.00 C ATOM 451 CE1 TYR A 35 3.292 -9.220 3.124 1.00 0.00 C ATOM 452 CE2 TYR A 35 3.101 -8.404 0.885 1.00 0.00 C ATOM 453 CZ TYR A 35 2.882 -9.392 1.820 1.00 0.00 C ATOM 454 OH TYR A 35 2.251 -10.557 1.449 1.00 0.00 O ATOM 0 H TYR A 35 3.629 -3.348 2.302 1.00 0.00 H new ATOM 0 HA TYR A 35 3.359 -5.358 4.460 1.00 0.00 H new ATOM 0 HB2 TYR A 35 5.214 -5.245 2.079 1.00 0.00 H new ATOM 0 HB3 TYR A 35 5.743 -6.009 3.565 1.00 0.00 H new ATOM 0 HD1 TYR A 35 4.244 -7.918 4.517 1.00 0.00 H new ATOM 0 HD2 TYR A 35 3.907 -6.463 0.522 1.00 0.00 H new ATOM 0 HE1 TYR A 35 3.119 -9.997 3.854 1.00 0.00 H new ATOM 0 HE2 TYR A 35 2.778 -8.543 -0.136 1.00 0.00 H new ATOM 0 HH TYR A 35 2.026 -10.518 0.496 1.00 0.00 H new ATOM 464 N TYR A 36 5.360 -4.361 5.760 1.00 0.00 N ATOM 465 CA TYR A 36 6.220 -3.587 6.659 1.00 0.00 C ATOM 466 C TYR A 36 7.698 -3.819 6.338 1.00 0.00 C ATOM 467 O TYR A 36 8.130 -4.962 6.159 1.00 0.00 O ATOM 468 CB TYR A 36 5.926 -3.963 8.118 1.00 0.00 C ATOM 469 CG TYR A 36 6.367 -2.923 9.131 1.00 0.00 C ATOM 470 CD1 TYR A 36 5.551 -1.845 9.452 1.00 0.00 C ATOM 471 CD2 TYR A 36 7.600 -3.023 9.764 1.00 0.00 C ATOM 472 CE1 TYR A 36 5.951 -0.897 10.375 1.00 0.00 C ATOM 473 CE2 TYR A 36 8.006 -2.080 10.688 1.00 0.00 C ATOM 474 CZ TYR A 36 7.179 -1.020 10.990 1.00 0.00 C ATOM 475 OH TYR A 36 7.581 -0.078 11.910 1.00 0.00 O ATOM 0 H TYR A 36 5.166 -5.309 6.083 1.00 0.00 H new ATOM 0 HA TYR A 36 6.005 -2.528 6.514 1.00 0.00 H new ATOM 0 HB2 TYR A 36 4.855 -4.130 8.229 1.00 0.00 H new ATOM 0 HB3 TYR A 36 6.421 -4.907 8.345 1.00 0.00 H new ATOM 0 HD1 TYR A 36 4.588 -1.746 8.972 1.00 0.00 H new ATOM 0 HD2 TYR A 36 8.252 -3.852 9.530 1.00 0.00 H new ATOM 0 HE1 TYR A 36 5.305 -0.065 10.613 1.00 0.00 H new ATOM 0 HE2 TYR A 36 8.967 -2.173 11.172 1.00 0.00 H new ATOM 0 HH TYR A 36 7.415 0.819 11.553 1.00 0.00 H new ATOM 485 N LEU A 37 8.457 -2.720 6.270 1.00 0.00 N ATOM 486 CA LEU A 37 9.890 -2.775 5.977 1.00 0.00 C ATOM 487 C LEU A 37 10.713 -2.687 7.262 1.00 0.00 C ATOM 488 O LEU A 37 10.594 -1.668 7.979 1.00 0.00 O ATOM 489 CB LEU A 37 10.285 -1.644 5.014 1.00 0.00 C ATOM 490 CG LEU A 37 9.817 -1.813 3.563 1.00 0.00 C ATOM 491 CD1 LEU A 37 9.675 -0.455 2.895 1.00 0.00 C ATOM 492 CD2 LEU A 37 10.789 -2.687 2.775 1.00 0.00 C ATOM 493 OXT LEU A 37 11.471 -3.639 7.542 1.00 0.00 O ATOM 0 H LEU A 37 8.098 -1.776 6.415 1.00 0.00 H new ATOM 0 HA LEU A 37 10.101 -3.732 5.500 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.883 -0.707 5.399 1.00 0.00 H new ATOM 0 HB3 LEU A 37 11.371 -1.551 5.018 1.00 0.00 H new ATOM 0 HG LEU A 37 8.845 -2.307 3.574 1.00 0.00 H new ATOM 0 HD11 LEU A 37 9.342 -0.589 1.866 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.943 0.143 3.438 1.00 0.00 H new ATOM 0 HD13 LEU A 37 10.638 0.056 2.902 1.00 0.00 H new ATOM 0 HD21 LEU A 37 10.435 -2.792 1.749 1.00 0.00 H new ATOM 0 HD22 LEU A 37 11.775 -2.223 2.773 1.00 0.00 H new ATOM 0 HD23 LEU A 37 10.852 -3.671 3.239 1.00 0.00 H new