USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 173 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 18 SER OG : rot -140:sc= 1.07 USER MOD Set 1.2: A 23 THR OG1 : rot -88:sc= 1.2 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot 82:sc= 1.27 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -1.08 K(o=-1.1,f=-4.9!) USER MOD ----------------------------------------------------------------- ATOM 18 N GLU A 3 1.050 -0.255 -3.898 1.00 0.00 N ATOM 19 CA GLU A 3 0.462 -0.964 -2.772 1.00 0.00 C ATOM 20 C GLU A 3 -0.800 -0.252 -2.304 1.00 0.00 C ATOM 21 O GLU A 3 -0.750 0.881 -1.799 1.00 0.00 O ATOM 22 CB GLU A 3 1.465 -1.059 -1.625 1.00 0.00 C ATOM 23 CG GLU A 3 1.045 -1.991 -0.504 1.00 0.00 C ATOM 24 CD GLU A 3 0.852 -3.423 -0.950 1.00 0.00 C ATOM 25 OE1 GLU A 3 -0.118 -3.699 -1.681 1.00 0.00 O ATOM 26 OE2 GLU A 3 1.665 -4.277 -0.545 1.00 0.00 O ATOM 0 HA GLU A 3 0.200 -1.972 -3.093 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.423 -1.396 -2.022 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.624 -0.062 -1.213 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.799 -1.962 0.283 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.115 -1.626 -0.068 1.00 0.00 H new ATOM 33 N THR A 4 -1.928 -0.919 -2.469 1.00 0.00 N ATOM 34 CA THR A 4 -3.201 -0.360 -2.065 1.00 0.00 C ATOM 35 C THR A 4 -3.777 -1.115 -0.883 1.00 0.00 C ATOM 36 O THR A 4 -3.525 -2.304 -0.709 1.00 0.00 O ATOM 37 CB THR A 4 -4.227 -0.369 -3.208 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.376 -1.696 -3.731 1.00 0.00 O ATOM 39 CG2 THR A 4 -3.814 0.582 -4.322 1.00 0.00 C ATOM 0 H THR A 4 -1.986 -1.850 -2.881 1.00 0.00 H new ATOM 0 HA THR A 4 -3.005 0.674 -1.782 1.00 0.00 H new ATOM 0 HB THR A 4 -5.182 -0.032 -2.805 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.034 -1.689 -4.458 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.558 0.555 -5.118 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.741 1.595 -3.927 1.00 0.00 H new ATOM 0 HG23 THR A 4 -2.846 0.277 -4.720 1.00 0.00 H new ATOM 47 N CYS A 5 -4.562 -0.422 -0.080 1.00 0.00 N ATOM 48 CA CYS A 5 -5.177 -1.037 1.083 1.00 0.00 C ATOM 49 C CYS A 5 -6.689 -0.997 0.956 1.00 0.00 C ATOM 50 O CYS A 5 -7.398 -0.767 1.925 1.00 0.00 O ATOM 51 CB CYS A 5 -4.734 -0.328 2.369 1.00 0.00 C ATOM 52 SG CYS A 5 -5.137 -1.239 3.895 1.00 0.00 S ATOM 0 H CYS A 5 -4.789 0.564 -0.210 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.853 -2.077 1.136 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.657 -0.165 2.329 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.204 0.655 2.410 1.00 0.00 H new ATOM 57 N VAL A 6 -7.175 -1.230 -0.251 1.00 0.00 N ATOM 58 CA VAL A 6 -8.611 -1.223 -0.509 1.00 0.00 C ATOM 59 C VAL A 6 -9.301 -2.327 0.285 1.00 0.00 C ATOM 60 O VAL A 6 -10.379 -2.125 0.843 1.00 0.00 O ATOM 61 CB VAL A 6 -8.921 -1.397 -2.011 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.410 -1.222 -2.279 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.107 -0.418 -2.845 1.00 0.00 C ATOM 0 H VAL A 6 -6.599 -1.427 -1.070 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.993 -0.253 -0.191 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.640 -2.409 -2.301 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.605 -1.349 -3.344 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.971 -1.968 -1.716 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.721 -0.224 -1.969 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.341 -0.557 -3.901 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.352 0.602 -2.551 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.044 -0.597 -2.682 1.00 0.00 H new ATOM 73 N GLY A 7 -8.659 -3.488 0.341 1.00 0.00 N ATOM 74 CA GLY A 7 -9.207 -4.616 1.073 1.00 0.00 C ATOM 75 C GLY A 7 -8.850 -4.589 2.543 1.00 0.00 C ATOM 76 O GLY A 7 -9.165 -5.514 3.286 1.00 0.00 O ATOM 0 H GLY A 7 -7.763 -3.669 -0.111 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.292 -4.620 0.967 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.840 -5.543 0.632 1.00 0.00 H new ATOM 80 N GLY A 8 -8.197 -3.520 2.948 1.00 0.00 N ATOM 81 CA GLY A 8 -7.795 -3.358 4.334 1.00 0.00 C ATOM 82 C GLY A 8 -6.549 -4.146 4.686 1.00 0.00 C ATOM 83 O GLY A 8 -6.218 -4.307 5.861 1.00 0.00 O ATOM 0 H GLY A 8 -7.932 -2.747 2.337 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.618 -2.301 4.534 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.612 -3.673 4.983 1.00 0.00 H new ATOM 87 N THR A 9 -5.853 -4.628 3.667 1.00 0.00 N ATOM 88 CA THR A 9 -4.631 -5.400 3.858 1.00 0.00 C ATOM 89 C THR A 9 -3.656 -5.165 2.711 1.00 0.00 C ATOM 90 O THR A 9 -4.068 -5.062 1.553 1.00 0.00 O ATOM 91 CB THR A 9 -4.918 -6.915 3.944 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.791 -7.308 2.875 1.00 0.00 O ATOM 93 CG2 THR A 9 -5.536 -7.298 5.281 1.00 0.00 C ATOM 0 H THR A 9 -6.116 -4.497 2.690 1.00 0.00 H new ATOM 0 HA THR A 9 -4.195 -5.062 4.798 1.00 0.00 H new ATOM 0 HB THR A 9 -3.966 -7.438 3.855 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.968 -8.270 2.934 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.723 -8.372 5.301 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.852 -7.033 6.087 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.477 -6.764 5.413 1.00 0.00 H new ATOM 101 N CYS A 10 -2.371 -5.101 3.034 1.00 0.00 N ATOM 102 CA CYS A 10 -1.331 -4.903 2.030 1.00 0.00 C ATOM 103 C CYS A 10 -0.564 -6.198 1.816 1.00 0.00 C ATOM 104 O CYS A 10 -0.608 -7.104 2.651 1.00 0.00 O ATOM 105 CB CYS A 10 -0.343 -3.813 2.448 1.00 0.00 C ATOM 106 SG CYS A 10 -1.102 -2.350 3.233 1.00 0.00 S ATOM 0 H CYS A 10 -2.021 -5.184 3.989 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.823 -4.594 1.108 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.381 -4.244 3.140 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.212 -3.488 1.568 1.00 0.00 H new ATOM 111 N ASN A 11 0.154 -6.260 0.714 1.00 0.00 N ATOM 112 CA ASN A 11 0.970 -7.419 0.381 1.00 0.00 C ATOM 113 C ASN A 11 2.348 -7.261 1.009 1.00 0.00 C ATOM 114 O ASN A 11 2.973 -8.226 1.450 1.00 0.00 O ATOM 115 CB ASN A 11 1.090 -7.553 -1.142 1.00 0.00 C ATOM 116 CG ASN A 11 2.064 -8.636 -1.568 1.00 0.00 C ATOM 117 OD1 ASN A 11 1.858 -9.819 -1.306 1.00 0.00 O ATOM 118 ND2 ASN A 11 3.137 -8.234 -2.235 1.00 0.00 N ATOM 0 H ASN A 11 0.191 -5.512 0.022 1.00 0.00 H new ATOM 0 HA ASN A 11 0.500 -8.322 0.772 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.107 -7.771 -1.560 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.410 -6.599 -1.561 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.827 -8.916 -2.550 1.00 0.00 H new ATOM 0 HD22 ASN A 11 3.273 -7.243 -2.433 1.00 0.00 H new ATOM 125 N THR A 12 2.806 -6.019 1.036 1.00 0.00 N ATOM 126 CA THR A 12 4.101 -5.673 1.593 1.00 0.00 C ATOM 127 C THR A 12 4.140 -5.925 3.101 1.00 0.00 C ATOM 128 O THR A 12 3.290 -5.433 3.847 1.00 0.00 O ATOM 129 CB THR A 12 4.426 -4.193 1.309 1.00 0.00 C ATOM 130 OG1 THR A 12 4.298 -3.929 -0.093 1.00 0.00 O ATOM 131 CG2 THR A 12 5.835 -3.840 1.762 1.00 0.00 C ATOM 0 H THR A 12 2.287 -5.221 0.670 1.00 0.00 H new ATOM 0 HA THR A 12 4.848 -6.308 1.117 1.00 0.00 H new ATOM 0 HB THR A 12 3.720 -3.580 1.869 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.355 -3.780 -0.313 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.034 -2.790 1.548 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.927 -4.016 2.834 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.555 -4.461 1.229 1.00 0.00 H new ATOM 139 N PRO A 13 5.129 -6.703 3.571 1.00 0.00 N ATOM 140 CA PRO A 13 5.272 -7.020 4.990 1.00 0.00 C ATOM 141 C PRO A 13 5.570 -5.786 5.836 1.00 0.00 C ATOM 142 O PRO A 13 6.428 -4.964 5.492 1.00 0.00 O ATOM 143 CB PRO A 13 6.451 -7.995 5.034 1.00 0.00 C ATOM 144 CG PRO A 13 7.199 -7.753 3.770 1.00 0.00 C ATOM 145 CD PRO A 13 6.174 -7.338 2.753 1.00 0.00 C ATOM 0 HA PRO A 13 4.351 -7.433 5.402 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.080 -7.814 5.906 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.107 -9.027 5.098 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.951 -6.976 3.905 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.724 -8.653 3.449 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.590 -6.645 2.022 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.788 -8.193 2.198 1.00 0.00 H new ATOM 153 N GLY A 14 4.854 -5.673 6.944 1.00 0.00 N ATOM 154 CA GLY A 14 5.027 -4.555 7.852 1.00 0.00 C ATOM 155 C GLY A 14 4.549 -3.239 7.270 1.00 0.00 C ATOM 156 O GLY A 14 5.065 -2.178 7.618 1.00 0.00 O ATOM 0 H GLY A 14 4.145 -6.346 7.235 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.483 -4.756 8.775 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.081 -4.468 8.115 1.00 0.00 H new ATOM 160 N ALA A 15 3.559 -3.301 6.393 1.00 0.00 N ATOM 161 CA ALA A 15 3.015 -2.101 5.782 1.00 0.00 C ATOM 162 C ALA A 15 1.778 -1.630 6.534 1.00 0.00 C ATOM 163 O ALA A 15 0.921 -2.433 6.904 1.00 0.00 O ATOM 164 CB ALA A 15 2.687 -2.344 4.317 1.00 0.00 C ATOM 0 H ALA A 15 3.117 -4.169 6.090 1.00 0.00 H new ATOM 0 HA ALA A 15 3.771 -1.318 5.838 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.281 -1.432 3.879 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.594 -2.630 3.784 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.951 -3.144 4.237 1.00 0.00 H new ATOM 170 N THR A 16 1.690 -0.330 6.747 1.00 0.00 N ATOM 171 CA THR A 16 0.560 0.261 7.435 1.00 0.00 C ATOM 172 C THR A 16 -0.526 0.613 6.425 1.00 0.00 C ATOM 173 O THR A 16 -0.237 0.913 5.263 1.00 0.00 O ATOM 174 CB THR A 16 0.976 1.527 8.200 1.00 0.00 C ATOM 175 OG1 THR A 16 2.306 1.361 8.712 1.00 0.00 O ATOM 176 CG2 THR A 16 0.021 1.807 9.352 1.00 0.00 C ATOM 0 H THR A 16 2.397 0.342 6.449 1.00 0.00 H new ATOM 0 HA THR A 16 0.180 -0.466 8.153 1.00 0.00 H new ATOM 0 HB THR A 16 0.944 2.372 7.512 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.572 2.169 9.199 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.338 2.708 9.877 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.987 1.950 8.963 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.027 0.964 10.043 1.00 0.00 H new ATOM 184 N CYS A 17 -1.767 0.559 6.862 1.00 0.00 N ATOM 185 CA CYS A 17 -2.888 0.855 5.989 1.00 0.00 C ATOM 186 C CYS A 17 -3.197 2.347 5.959 1.00 0.00 C ATOM 187 O CYS A 17 -3.226 3.016 6.992 1.00 0.00 O ATOM 188 CB CYS A 17 -4.127 0.076 6.427 1.00 0.00 C ATOM 189 SG CYS A 17 -5.529 0.204 5.268 1.00 0.00 S ATOM 0 H CYS A 17 -2.027 0.313 7.817 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.608 0.547 4.981 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.861 -0.974 6.545 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.443 0.436 7.406 1.00 0.00 H new ATOM 194 N SER A 18 -3.438 2.849 4.763 1.00 0.00 N ATOM 195 CA SER A 18 -3.767 4.244 4.539 1.00 0.00 C ATOM 196 C SER A 18 -4.787 4.310 3.421 1.00 0.00 C ATOM 197 O SER A 18 -4.527 4.885 2.370 1.00 0.00 O ATOM 198 CB SER A 18 -2.509 5.037 4.178 1.00 0.00 C ATOM 199 OG SER A 18 -1.528 4.917 5.196 1.00 0.00 O ATOM 0 H SER A 18 -3.410 2.292 3.909 1.00 0.00 H new ATOM 0 HA SER A 18 -4.182 4.686 5.445 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.105 4.675 3.233 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.764 6.087 4.035 1.00 0.00 H new ATOM 0 HG SER A 18 -1.088 5.782 5.330 1.00 0.00 H new ATOM 205 N TRP A 19 -5.926 3.648 3.662 1.00 0.00 N ATOM 206 CA TRP A 19 -7.020 3.534 2.696 1.00 0.00 C ATOM 207 C TRP A 19 -7.136 4.762 1.795 1.00 0.00 C ATOM 208 O TRP A 19 -7.196 5.896 2.269 1.00 0.00 O ATOM 209 CB TRP A 19 -8.352 3.300 3.415 1.00 0.00 C ATOM 210 CG TRP A 19 -9.317 2.487 2.603 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.454 1.131 2.618 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.256 2.972 1.636 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.418 0.741 1.723 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.929 1.853 1.110 1.00 0.00 C ATOM 215 CE3 TRP A 19 -10.595 4.243 1.167 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.917 1.967 0.137 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.579 4.356 0.201 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.230 3.223 -0.304 1.00 0.00 C ATOM 0 H TRP A 19 -6.113 3.172 4.544 1.00 0.00 H new ATOM 0 HA TRP A 19 -6.787 2.678 2.063 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.164 2.794 4.362 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -8.805 4.262 3.653 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.885 0.460 3.245 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.707 -0.221 1.544 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.098 5.122 1.551 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -12.419 1.095 -0.256 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -11.850 5.334 -0.170 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.995 3.344 -1.057 1.00 0.00 H new ATOM 229 N PRO A 20 -7.154 4.538 0.473 1.00 0.00 N ATOM 230 CA PRO A 20 -7.086 3.204 -0.116 1.00 0.00 C ATOM 231 C PRO A 20 -5.674 2.769 -0.520 1.00 0.00 C ATOM 232 O PRO A 20 -5.509 1.980 -1.449 1.00 0.00 O ATOM 233 CB PRO A 20 -7.947 3.386 -1.351 1.00 0.00 C ATOM 234 CG PRO A 20 -7.675 4.789 -1.799 1.00 0.00 C ATOM 235 CD PRO A 20 -7.263 5.570 -0.569 1.00 0.00 C ATOM 0 HA PRO A 20 -7.404 2.429 0.581 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.686 2.665 -2.126 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -9.003 3.241 -1.123 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.886 4.808 -2.551 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.562 5.228 -2.256 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.316 6.088 -0.721 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.002 6.327 -0.308 1.00 0.00 H new ATOM 243 N VAL A 21 -4.661 3.264 0.172 1.00 0.00 N ATOM 244 CA VAL A 21 -3.280 2.899 -0.153 1.00 0.00 C ATOM 245 C VAL A 21 -2.523 2.381 1.061 1.00 0.00 C ATOM 246 O VAL A 21 -3.069 2.299 2.155 1.00 0.00 O ATOM 247 CB VAL A 21 -2.491 4.073 -0.771 1.00 0.00 C ATOM 248 CG1 VAL A 21 -2.953 4.342 -2.195 1.00 0.00 C ATOM 249 CG2 VAL A 21 -2.618 5.331 0.076 1.00 0.00 C ATOM 0 H VAL A 21 -4.760 3.912 0.954 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.359 2.101 -0.891 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.439 3.789 -0.795 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.384 5.173 -2.611 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.793 3.452 -2.804 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.013 4.594 -2.192 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.051 6.139 -0.386 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.667 5.618 0.147 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.227 5.138 1.075 1.00 0.00 H new ATOM 259 N CYS A 22 -1.267 2.013 0.856 1.00 0.00 N ATOM 260 CA CYS A 22 -0.439 1.496 1.939 1.00 0.00 C ATOM 261 C CYS A 22 0.804 2.352 2.140 1.00 0.00 C ATOM 262 O CYS A 22 1.375 2.873 1.180 1.00 0.00 O ATOM 263 CB CYS A 22 -0.045 0.052 1.654 1.00 0.00 C ATOM 264 SG CYS A 22 -1.461 -1.102 1.672 1.00 0.00 S ATOM 0 H CYS A 22 -0.798 2.062 -0.048 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.023 1.532 2.858 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.443 0.001 0.681 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.687 -0.270 2.395 1.00 0.00 H new ATOM 269 N THR A 23 1.217 2.497 3.393 1.00 0.00 N ATOM 270 CA THR A 23 2.390 3.288 3.731 1.00 0.00 C ATOM 271 C THR A 23 3.266 2.548 4.731 1.00 0.00 C ATOM 272 O THR A 23 2.790 1.700 5.475 1.00 0.00 O ATOM 273 CB THR A 23 2.006 4.653 4.344 1.00 0.00 C ATOM 274 OG1 THR A 23 1.098 4.458 5.435 1.00 0.00 O ATOM 275 CG2 THR A 23 1.372 5.571 3.308 1.00 0.00 C ATOM 0 H THR A 23 0.752 2.073 4.196 1.00 0.00 H new ATOM 0 HA THR A 23 2.933 3.454 2.800 1.00 0.00 H new ATOM 0 HB THR A 23 2.919 5.128 4.704 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.178 4.444 5.097 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.114 6.522 3.774 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.077 5.744 2.495 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.470 5.105 2.912 1.00 0.00 H new ATOM 283 N ARG A 24 4.541 2.879 4.758 1.00 0.00 N ATOM 284 CA ARG A 24 5.469 2.263 5.683 1.00 0.00 C ATOM 285 C ARG A 24 6.537 3.279 6.051 1.00 0.00 C ATOM 286 O ARG A 24 7.101 3.931 5.176 1.00 0.00 O ATOM 287 CB ARG A 24 6.097 1.004 5.080 1.00 0.00 C ATOM 288 CG ARG A 24 6.880 0.180 6.090 1.00 0.00 C ATOM 289 CD ARG A 24 7.298 -1.167 5.523 1.00 0.00 C ATOM 290 NE ARG A 24 8.249 -1.035 4.417 1.00 0.00 N ATOM 291 CZ ARG A 24 8.753 -2.070 3.746 1.00 0.00 C ATOM 292 NH1 ARG A 24 8.383 -3.311 4.053 1.00 0.00 N ATOM 293 NH2 ARG A 24 9.626 -1.864 2.762 1.00 0.00 N ATOM 0 H ARG A 24 4.960 3.577 4.144 1.00 0.00 H new ATOM 0 HA ARG A 24 4.933 1.955 6.581 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.310 0.385 4.648 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.760 1.292 4.264 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.766 0.734 6.401 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.272 0.025 6.981 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.746 -1.768 6.314 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.414 -1.703 5.177 1.00 0.00 H new ATOM 0 HE ARG A 24 8.542 -0.097 4.145 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.712 -3.472 4.804 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.771 -4.101 3.537 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.909 -0.914 2.522 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.012 -2.656 2.248 1.00 0.00 H new ATOM 307 N ASN A 25 6.777 3.429 7.350 1.00 0.00 N ATOM 308 CA ASN A 25 7.758 4.388 7.864 1.00 0.00 C ATOM 309 C ASN A 25 7.400 5.811 7.446 1.00 0.00 C ATOM 310 O ASN A 25 8.273 6.655 7.259 1.00 0.00 O ATOM 311 CB ASN A 25 9.179 4.046 7.392 1.00 0.00 C ATOM 312 CG ASN A 25 9.720 2.772 8.015 1.00 0.00 C ATOM 313 OD1 ASN A 25 9.163 1.690 7.835 1.00 0.00 O ATOM 314 ND2 ASN A 25 10.814 2.891 8.752 1.00 0.00 N ATOM 0 H ASN A 25 6.301 2.893 8.076 1.00 0.00 H new ATOM 0 HA ASN A 25 7.734 4.323 8.952 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.180 3.942 6.307 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.845 4.874 7.634 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.223 2.068 9.194 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.247 3.806 8.878 1.00 0.00 H new ATOM 321 N GLY A 26 6.102 6.064 7.308 1.00 0.00 N ATOM 322 CA GLY A 26 5.631 7.380 6.917 1.00 0.00 C ATOM 323 C GLY A 26 5.846 7.666 5.443 1.00 0.00 C ATOM 324 O GLY A 26 5.797 8.816 5.013 1.00 0.00 O ATOM 0 H GLY A 26 5.364 5.376 7.461 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.569 7.464 7.148 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.147 8.136 7.508 1.00 0.00 H new ATOM 328 N LEU A 27 6.072 6.617 4.667 1.00 0.00 N ATOM 329 CA LEU A 27 6.284 6.757 3.236 1.00 0.00 C ATOM 330 C LEU A 27 5.371 5.792 2.494 1.00 0.00 C ATOM 331 O LEU A 27 5.329 4.605 2.814 1.00 0.00 O ATOM 332 CB LEU A 27 7.751 6.472 2.891 1.00 0.00 C ATOM 333 CG LEU A 27 8.144 6.715 1.431 1.00 0.00 C ATOM 334 CD1 LEU A 27 8.097 8.200 1.102 1.00 0.00 C ATOM 335 CD2 LEU A 27 9.529 6.149 1.152 1.00 0.00 C ATOM 0 H LEU A 27 6.113 5.656 5.007 1.00 0.00 H new ATOM 0 HA LEU A 27 6.049 7.777 2.933 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.383 7.092 3.527 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.970 5.434 3.140 1.00 0.00 H new ATOM 0 HG LEU A 27 7.426 6.201 0.792 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.380 8.351 0.060 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.087 8.576 1.262 1.00 0.00 H new ATOM 0 HD13 LEU A 27 8.791 8.738 1.748 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.793 6.330 0.110 1.00 0.00 H new ATOM 0 HD22 LEU A 27 10.258 6.635 1.801 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.529 5.076 1.345 1.00 0.00 H new ATOM 347 N PRO A 28 4.612 6.279 1.503 1.00 0.00 N ATOM 348 CA PRO A 28 3.699 5.436 0.736 1.00 0.00 C ATOM 349 C PRO A 28 4.438 4.344 -0.021 1.00 0.00 C ATOM 350 O PRO A 28 5.537 4.557 -0.537 1.00 0.00 O ATOM 351 CB PRO A 28 3.022 6.390 -0.246 1.00 0.00 C ATOM 352 CG PRO A 28 3.302 7.764 0.267 1.00 0.00 C ATOM 353 CD PRO A 28 4.579 7.679 1.057 1.00 0.00 C ATOM 0 HA PRO A 28 2.991 4.924 1.388 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.417 6.260 -1.253 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.950 6.202 -0.298 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.403 8.471 -0.556 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.483 8.118 0.893 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.447 7.926 0.446 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.576 8.369 1.901 1.00 0.00 H new ATOM 361 N VAL A 29 3.825 3.180 -0.085 1.00 0.00 N ATOM 362 CA VAL A 29 4.412 2.051 -0.779 1.00 0.00 C ATOM 363 C VAL A 29 3.984 2.068 -2.242 1.00 0.00 C ATOM 364 O VAL A 29 2.792 2.142 -2.551 1.00 0.00 O ATOM 365 CB VAL A 29 4.022 0.709 -0.113 1.00 0.00 C ATOM 366 CG1 VAL A 29 4.718 -0.455 -0.804 1.00 0.00 C ATOM 367 CG2 VAL A 29 4.367 0.730 1.369 1.00 0.00 C ATOM 0 H VAL A 29 2.916 2.990 0.337 1.00 0.00 H new ATOM 0 HA VAL A 29 5.497 2.140 -0.720 1.00 0.00 H new ATOM 0 HB VAL A 29 2.945 0.576 -0.216 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.431 -1.389 -0.321 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.424 -0.484 -1.853 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.798 -0.327 -0.733 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.086 -0.221 1.821 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.439 0.887 1.491 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.824 1.539 1.858 1.00 0.00 H new