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 -5:sc= 0.814 USER MOD Set 1.2: A 23 THR OG1 : rot -104:sc= 1.16 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= 0.848 K(o=0.85,f=0) USER MOD Single : A 12 THR OG1 : rot 63:sc= 0.557 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.169 X(o=-0.17,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 18 N GLU A 3 1.050 -0.161 -4.025 1.00 0.00 N ATOM 19 CA GLU A 3 0.507 -0.882 -2.889 1.00 0.00 C ATOM 20 C GLU A 3 -0.767 -0.210 -2.397 1.00 0.00 C ATOM 21 O GLU A 3 -0.733 0.891 -1.831 1.00 0.00 O ATOM 22 CB GLU A 3 1.544 -0.929 -1.771 1.00 0.00 C ATOM 23 CG GLU A 3 1.267 -1.953 -0.685 1.00 0.00 C ATOM 24 CD GLU A 3 1.405 -3.390 -1.144 1.00 0.00 C ATOM 25 OE1 GLU A 3 1.263 -3.667 -2.349 1.00 0.00 O ATOM 26 OE2 GLU A 3 1.633 -4.253 -0.277 1.00 0.00 O ATOM 0 HA GLU A 3 0.264 -1.899 -3.195 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.520 -1.140 -2.209 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.607 0.058 -1.312 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.951 -1.780 0.146 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.257 -1.799 -0.304 1.00 0.00 H new ATOM 33 N THR A 4 -1.888 -0.872 -2.612 1.00 0.00 N ATOM 34 CA THR A 4 -3.167 -0.343 -2.192 1.00 0.00 C ATOM 35 C THR A 4 -3.710 -1.114 -1.003 1.00 0.00 C ATOM 36 O THR A 4 -3.400 -2.288 -0.814 1.00 0.00 O ATOM 37 CB THR A 4 -4.197 -0.357 -3.331 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.202 -1.634 -3.979 1.00 0.00 O ATOM 39 CG2 THR A 4 -3.900 0.736 -4.348 1.00 0.00 C ATOM 0 H THR A 4 -1.936 -1.779 -3.076 1.00 0.00 H new ATOM 0 HA THR A 4 -2.998 0.693 -1.900 1.00 0.00 H new ATOM 0 HB THR A 4 -5.180 -0.169 -2.899 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.864 -1.631 -4.702 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.644 0.704 -5.144 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.935 1.709 -3.857 1.00 0.00 H new ATOM 0 HG23 THR A 4 -2.908 0.579 -4.772 1.00 0.00 H new ATOM 47 N CYS A 5 -4.523 -0.449 -0.203 1.00 0.00 N ATOM 48 CA CYS A 5 -5.108 -1.073 0.973 1.00 0.00 C ATOM 49 C CYS A 5 -6.622 -1.041 0.880 1.00 0.00 C ATOM 50 O CYS A 5 -7.312 -0.796 1.861 1.00 0.00 O ATOM 51 CB CYS A 5 -4.640 -0.360 2.250 1.00 0.00 C ATOM 52 SG CYS A 5 -4.977 -1.281 3.787 1.00 0.00 S ATOM 0 H CYS A 5 -4.794 0.524 -0.345 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.778 -2.111 1.017 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.568 -0.176 2.178 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.127 0.613 2.309 1.00 0.00 H new ATOM 57 N VAL A 6 -7.134 -1.293 -0.316 1.00 0.00 N ATOM 58 CA VAL A 6 -8.574 -1.292 -0.544 1.00 0.00 C ATOM 59 C VAL A 6 -9.251 -2.370 0.297 1.00 0.00 C ATOM 60 O VAL A 6 -10.321 -2.152 0.864 1.00 0.00 O ATOM 61 CB VAL A 6 -8.916 -1.509 -2.035 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.408 -1.347 -2.279 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.120 -0.553 -2.912 1.00 0.00 C ATOM 0 H VAL A 6 -6.575 -1.501 -1.144 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.947 -0.312 -0.246 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.640 -2.529 -2.301 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.623 -1.505 -3.336 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.955 -2.078 -1.684 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.717 -0.342 -1.992 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.375 -0.721 -3.958 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.360 0.475 -2.641 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.054 -0.727 -2.766 1.00 0.00 H new ATOM 73 N GLY A 7 -8.606 -3.528 0.384 1.00 0.00 N ATOM 74 CA GLY A 7 -9.139 -4.630 1.164 1.00 0.00 C ATOM 75 C GLY A 7 -8.731 -4.568 2.620 1.00 0.00 C ATOM 76 O GLY A 7 -8.898 -5.531 3.365 1.00 0.00 O ATOM 0 H GLY A 7 -7.717 -3.724 -0.076 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.227 -4.625 1.096 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.797 -5.572 0.735 1.00 0.00 H new ATOM 80 N GLY A 8 -8.193 -3.430 3.011 1.00 0.00 N ATOM 81 CA GLY A 8 -7.752 -3.228 4.382 1.00 0.00 C ATOM 82 C GLY A 8 -6.539 -4.061 4.735 1.00 0.00 C ATOM 83 O GLY A 8 -6.268 -4.319 5.906 1.00 0.00 O ATOM 0 H GLY A 8 -8.049 -2.627 2.399 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.520 -2.174 4.533 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.568 -3.475 5.062 1.00 0.00 H new ATOM 87 N THR A 9 -5.811 -4.472 3.714 1.00 0.00 N ATOM 88 CA THR A 9 -4.613 -5.279 3.885 1.00 0.00 C ATOM 89 C THR A 9 -3.622 -5.030 2.753 1.00 0.00 C ATOM 90 O THR A 9 -4.023 -4.773 1.616 1.00 0.00 O ATOM 91 CB THR A 9 -4.954 -6.782 3.936 1.00 0.00 C ATOM 92 OG1 THR A 9 -6.136 -7.043 3.163 1.00 0.00 O ATOM 93 CG2 THR A 9 -5.160 -7.255 5.368 1.00 0.00 C ATOM 0 H THR A 9 -6.032 -4.257 2.742 1.00 0.00 H new ATOM 0 HA THR A 9 -4.161 -4.985 4.832 1.00 0.00 H new ATOM 0 HB THR A 9 -4.113 -7.332 3.514 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.346 -8.000 3.199 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.399 -8.319 5.369 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.248 -7.087 5.941 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.981 -6.698 5.821 1.00 0.00 H new ATOM 101 N CYS A 10 -2.335 -5.114 3.067 1.00 0.00 N ATOM 102 CA CYS A 10 -1.289 -4.913 2.074 1.00 0.00 C ATOM 103 C CYS A 10 -0.559 -6.222 1.817 1.00 0.00 C ATOM 104 O CYS A 10 -0.692 -7.183 2.576 1.00 0.00 O ATOM 105 CB CYS A 10 -0.272 -3.860 2.525 1.00 0.00 C ATOM 106 SG CYS A 10 -1.001 -2.318 3.176 1.00 0.00 S ATOM 0 H CYS A 10 -1.991 -5.321 4.005 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.770 -4.561 1.161 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.365 -4.297 3.294 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.372 -3.613 1.681 1.00 0.00 H new ATOM 111 N ASN A 11 0.228 -6.232 0.761 1.00 0.00 N ATOM 112 CA ASN A 11 1.023 -7.390 0.385 1.00 0.00 C ATOM 113 C ASN A 11 2.363 -7.308 1.091 1.00 0.00 C ATOM 114 O ASN A 11 2.953 -8.315 1.488 1.00 0.00 O ATOM 115 CB ASN A 11 1.254 -7.409 -1.130 1.00 0.00 C ATOM 116 CG ASN A 11 -0.028 -7.276 -1.929 1.00 0.00 C ATOM 117 OD1 ASN A 11 -0.850 -8.190 -1.969 1.00 0.00 O ATOM 118 ND2 ASN A 11 -0.214 -6.125 -2.563 1.00 0.00 N ATOM 0 H ASN A 11 0.337 -5.435 0.134 1.00 0.00 H new ATOM 0 HA ASN A 11 0.494 -8.299 0.672 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.929 -6.596 -1.399 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.751 -8.340 -1.404 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.063 -5.974 -3.108 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.492 -5.391 -2.505 1.00 0.00 H new ATOM 125 N THR A 12 2.835 -6.078 1.222 1.00 0.00 N ATOM 126 CA THR A 12 4.105 -5.785 1.855 1.00 0.00 C ATOM 127 C THR A 12 4.063 -6.066 3.355 1.00 0.00 C ATOM 128 O THR A 12 3.208 -5.547 4.075 1.00 0.00 O ATOM 129 CB THR A 12 4.484 -4.308 1.625 1.00 0.00 C ATOM 130 OG1 THR A 12 4.408 -3.998 0.229 1.00 0.00 O ATOM 131 CG2 THR A 12 5.886 -4.012 2.135 1.00 0.00 C ATOM 0 H THR A 12 2.341 -5.250 0.888 1.00 0.00 H new ATOM 0 HA THR A 12 4.854 -6.435 1.404 1.00 0.00 H new ATOM 0 HB THR A 12 3.779 -3.689 2.180 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.484 -4.103 -0.079 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.124 -2.963 1.958 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.936 -4.220 3.204 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.605 -4.640 1.609 1.00 0.00 H new ATOM 139 N PRO A 13 4.997 -6.891 3.846 1.00 0.00 N ATOM 140 CA PRO A 13 5.078 -7.231 5.263 1.00 0.00 C ATOM 141 C PRO A 13 5.444 -6.017 6.107 1.00 0.00 C ATOM 142 O PRO A 13 6.367 -5.269 5.776 1.00 0.00 O ATOM 143 CB PRO A 13 6.190 -8.284 5.339 1.00 0.00 C ATOM 144 CG PRO A 13 6.449 -8.704 3.933 1.00 0.00 C ATOM 145 CD PRO A 13 6.048 -7.548 3.062 1.00 0.00 C ATOM 0 HA PRO A 13 4.124 -7.591 5.648 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.089 -7.871 5.795 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.884 -9.133 5.950 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.501 -8.951 3.789 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.875 -9.596 3.683 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.886 -6.878 2.870 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.679 -7.883 2.093 1.00 0.00 H new ATOM 153 N GLY A 14 4.713 -5.832 7.194 1.00 0.00 N ATOM 154 CA GLY A 14 4.956 -4.711 8.083 1.00 0.00 C ATOM 155 C GLY A 14 4.573 -3.379 7.465 1.00 0.00 C ATOM 156 O GLY A 14 5.179 -2.349 7.761 1.00 0.00 O ATOM 0 H GLY A 14 3.948 -6.443 7.481 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.392 -4.855 9.005 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.011 -4.691 8.355 1.00 0.00 H new ATOM 160 N ALA A 15 3.558 -3.395 6.613 1.00 0.00 N ATOM 161 CA ALA A 15 3.088 -2.182 5.966 1.00 0.00 C ATOM 162 C ALA A 15 1.856 -1.643 6.677 1.00 0.00 C ATOM 163 O ALA A 15 0.989 -2.406 7.104 1.00 0.00 O ATOM 164 CB ALA A 15 2.787 -2.435 4.497 1.00 0.00 C ATOM 0 H ALA A 15 3.044 -4.237 6.354 1.00 0.00 H new ATOM 0 HA ALA A 15 3.879 -1.434 6.028 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.437 -1.513 4.033 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.692 -2.773 3.993 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.016 -3.200 4.410 1.00 0.00 H new ATOM 170 N THR A 16 1.781 -0.330 6.790 1.00 0.00 N ATOM 171 CA THR A 16 0.657 0.324 7.429 1.00 0.00 C ATOM 172 C THR A 16 -0.423 0.613 6.395 1.00 0.00 C ATOM 173 O THR A 16 -0.129 0.836 5.218 1.00 0.00 O ATOM 174 CB THR A 16 1.092 1.637 8.095 1.00 0.00 C ATOM 175 OG1 THR A 16 2.435 1.506 8.583 1.00 0.00 O ATOM 176 CG2 THR A 16 0.167 1.996 9.248 1.00 0.00 C ATOM 0 H THR A 16 2.495 0.310 6.443 1.00 0.00 H new ATOM 0 HA THR A 16 0.265 -0.341 8.198 1.00 0.00 H new ATOM 0 HB THR A 16 1.042 2.432 7.351 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.713 2.345 9.006 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.497 2.930 9.702 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.850 2.114 8.875 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.190 1.202 9.994 1.00 0.00 H new ATOM 184 N CYS A 17 -1.667 0.601 6.827 1.00 0.00 N ATOM 185 CA CYS A 17 -2.778 0.854 5.929 1.00 0.00 C ATOM 186 C CYS A 17 -3.123 2.337 5.892 1.00 0.00 C ATOM 187 O CYS A 17 -3.180 3.006 6.924 1.00 0.00 O ATOM 188 CB CYS A 17 -4.004 0.040 6.339 1.00 0.00 C ATOM 189 SG CYS A 17 -5.396 0.152 5.165 1.00 0.00 S ATOM 0 H CYS A 17 -1.936 0.419 7.794 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.473 0.545 4.929 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.714 -1.006 6.445 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.341 0.378 7.319 1.00 0.00 H new ATOM 194 N SER A 18 -3.356 2.836 4.692 1.00 0.00 N ATOM 195 CA SER A 18 -3.708 4.225 4.471 1.00 0.00 C ATOM 196 C SER A 18 -4.728 4.286 3.355 1.00 0.00 C ATOM 197 O SER A 18 -4.468 4.860 2.303 1.00 0.00 O ATOM 198 CB SER A 18 -2.458 5.034 4.120 1.00 0.00 C ATOM 199 OG SER A 18 -1.514 4.980 5.177 1.00 0.00 O ATOM 0 H SER A 18 -3.306 2.283 3.836 1.00 0.00 H new ATOM 0 HA SER A 18 -4.136 4.657 5.375 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.011 4.644 3.206 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.733 6.070 3.923 1.00 0.00 H new ATOM 0 HG SER A 18 -1.904 4.504 5.940 1.00 0.00 H new ATOM 205 N TRP A 19 -5.866 3.626 3.600 1.00 0.00 N ATOM 206 CA TRP A 19 -6.962 3.514 2.637 1.00 0.00 C ATOM 207 C TRP A 19 -7.086 4.750 1.748 1.00 0.00 C ATOM 208 O TRP A 19 -7.139 5.880 2.232 1.00 0.00 O ATOM 209 CB TRP A 19 -8.289 3.267 3.361 1.00 0.00 C ATOM 210 CG TRP A 19 -9.252 2.452 2.550 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.381 1.095 2.559 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.199 2.936 1.591 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.348 0.705 1.667 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.868 1.817 1.062 1.00 0.00 C ATOM 215 CE3 TRP A 19 -10.547 4.207 1.133 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.862 1.930 0.096 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.535 4.321 0.173 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.184 3.188 -0.336 1.00 0.00 C ATOM 0 H TRP A 19 -6.051 3.150 4.483 1.00 0.00 H new ATOM 0 HA TRP A 19 -6.729 2.665 1.994 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.093 2.757 4.304 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -8.748 4.225 3.606 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.805 0.424 3.179 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.633 -0.257 1.485 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.054 5.086 1.521 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -12.361 1.057 -0.299 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -11.811 5.300 -0.191 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.953 3.310 -1.084 1.00 0.00 H new ATOM 229 N PRO A 20 -7.116 4.538 0.424 1.00 0.00 N ATOM 230 CA PRO A 20 -7.056 3.208 -0.175 1.00 0.00 C ATOM 231 C PRO A 20 -5.650 2.767 -0.584 1.00 0.00 C ATOM 232 O PRO A 20 -5.492 1.981 -1.519 1.00 0.00 O ATOM 233 CB PRO A 20 -7.919 3.402 -1.407 1.00 0.00 C ATOM 234 CG PRO A 20 -7.644 4.807 -1.844 1.00 0.00 C ATOM 235 CD PRO A 20 -7.234 5.579 -0.608 1.00 0.00 C ATOM 0 HA PRO A 20 -7.376 2.430 0.518 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.661 2.686 -2.188 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.975 3.258 -1.178 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.853 4.830 -2.594 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.529 5.250 -2.300 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.291 6.105 -0.758 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.978 6.329 -0.338 1.00 0.00 H new ATOM 243 N VAL A 21 -4.631 3.249 0.108 1.00 0.00 N ATOM 244 CA VAL A 21 -3.255 2.873 -0.221 1.00 0.00 C ATOM 245 C VAL A 21 -2.501 2.341 0.991 1.00 0.00 C ATOM 246 O VAL A 21 -3.048 2.249 2.084 1.00 0.00 O ATOM 247 CB VAL A 21 -2.448 4.038 -0.837 1.00 0.00 C ATOM 248 CG1 VAL A 21 -2.955 4.366 -2.233 1.00 0.00 C ATOM 249 CG2 VAL A 21 -2.491 5.272 0.050 1.00 0.00 C ATOM 0 H VAL A 21 -4.722 3.894 0.893 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.347 2.082 -0.965 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.409 3.717 -0.913 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.373 5.189 -2.648 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.851 3.490 -2.873 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.005 4.655 -2.180 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.914 6.073 -0.412 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.525 5.595 0.174 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.066 5.034 1.025 1.00 0.00 H new ATOM 259 N CYS A 22 -1.249 1.975 0.782 1.00 0.00 N ATOM 260 CA CYS A 22 -0.417 1.441 1.850 1.00 0.00 C ATOM 261 C CYS A 22 0.789 2.336 2.104 1.00 0.00 C ATOM 262 O CYS A 22 1.299 2.977 1.186 1.00 0.00 O ATOM 263 CB CYS A 22 0.037 0.028 1.497 1.00 0.00 C ATOM 264 SG CYS A 22 -1.318 -1.197 1.512 1.00 0.00 S ATOM 0 H CYS A 22 -0.782 2.038 -0.123 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.010 1.409 2.764 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.496 0.039 0.508 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.807 -0.285 2.202 1.00 0.00 H new ATOM 269 N THR A 23 1.238 2.380 3.350 1.00 0.00 N ATOM 270 CA THR A 23 2.383 3.193 3.728 1.00 0.00 C ATOM 271 C THR A 23 3.364 2.386 4.564 1.00 0.00 C ATOM 272 O THR A 23 2.997 1.398 5.192 1.00 0.00 O ATOM 273 CB THR A 23 1.963 4.441 4.532 1.00 0.00 C ATOM 274 OG1 THR A 23 1.011 4.077 5.540 1.00 0.00 O ATOM 275 CG2 THR A 23 1.367 5.507 3.626 1.00 0.00 C ATOM 0 H THR A 23 0.822 1.858 4.121 1.00 0.00 H new ATOM 0 HA THR A 23 2.857 3.514 2.801 1.00 0.00 H new ATOM 0 HB THR A 23 2.855 4.853 5.003 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.115 4.357 5.260 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.081 6.373 4.223 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.105 5.806 2.882 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.487 5.106 3.123 1.00 0.00 H new ATOM 283 N ARG A 24 4.609 2.814 4.577 1.00 0.00 N ATOM 284 CA ARG A 24 5.639 2.148 5.347 1.00 0.00 C ATOM 285 C ARG A 24 6.676 3.174 5.767 1.00 0.00 C ATOM 286 O ARG A 24 7.135 3.959 4.946 1.00 0.00 O ATOM 287 CB ARG A 24 6.286 1.021 4.536 1.00 0.00 C ATOM 288 CG ARG A 24 7.298 0.207 5.326 1.00 0.00 C ATOM 289 CD ARG A 24 7.775 -1.010 4.549 1.00 0.00 C ATOM 290 NE ARG A 24 8.418 -0.647 3.284 1.00 0.00 N ATOM 291 CZ ARG A 24 8.964 -1.534 2.447 1.00 0.00 C ATOM 292 NH1 ARG A 24 8.966 -2.827 2.756 1.00 0.00 N ATOM 293 NH2 ARG A 24 9.512 -1.126 1.306 1.00 0.00 N ATOM 0 H ARG A 24 4.935 3.629 4.057 1.00 0.00 H new ATOM 0 HA ARG A 24 5.194 1.696 6.233 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.505 0.356 4.167 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.779 1.449 3.663 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.152 0.835 5.578 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.851 -0.115 6.267 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.477 -1.576 5.161 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.927 -1.665 4.348 1.00 0.00 H new ATOM 0 HE ARG A 24 8.451 0.340 3.027 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.551 -3.143 3.632 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.383 -3.504 2.117 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.516 -0.134 1.068 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.928 -1.805 0.669 1.00 0.00 H new ATOM 307 N ASN A 25 7.014 3.176 7.050 1.00 0.00 N ATOM 308 CA ASN A 25 7.987 4.120 7.606 1.00 0.00 C ATOM 309 C ASN A 25 7.550 5.568 7.356 1.00 0.00 C ATOM 310 O ASN A 25 8.373 6.461 7.170 1.00 0.00 O ATOM 311 CB ASN A 25 9.384 3.870 7.019 1.00 0.00 C ATOM 312 CG ASN A 25 10.487 4.530 7.830 1.00 0.00 C ATOM 313 OD1 ASN A 25 10.682 4.214 9.002 1.00 0.00 O ATOM 314 ND2 ASN A 25 11.214 5.447 7.212 1.00 0.00 N ATOM 0 H ASN A 25 6.626 2.528 7.736 1.00 0.00 H new ATOM 0 HA ASN A 25 8.033 3.960 8.683 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.567 2.796 6.971 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.416 4.245 5.996 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.968 5.920 7.709 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.020 5.681 6.238 1.00 0.00 H new ATOM 321 N GLY A 26 6.240 5.787 7.367 1.00 0.00 N ATOM 322 CA GLY A 26 5.700 7.119 7.160 1.00 0.00 C ATOM 323 C GLY A 26 5.739 7.582 5.714 1.00 0.00 C ATOM 324 O GLY A 26 5.584 8.770 5.441 1.00 0.00 O ATOM 0 H GLY A 26 5.538 5.062 7.516 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.668 7.140 7.510 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.259 7.826 7.773 1.00 0.00 H new ATOM 328 N LEU A 27 5.917 6.656 4.781 1.00 0.00 N ATOM 329 CA LEU A 27 5.940 7.011 3.369 1.00 0.00 C ATOM 330 C LEU A 27 5.074 6.042 2.578 1.00 0.00 C ATOM 331 O LEU A 27 5.106 4.833 2.810 1.00 0.00 O ATOM 332 CB LEU A 27 7.384 7.061 2.827 1.00 0.00 C ATOM 333 CG LEU A 27 8.199 5.767 2.925 1.00 0.00 C ATOM 334 CD1 LEU A 27 8.054 4.929 1.662 1.00 0.00 C ATOM 335 CD2 LEU A 27 9.663 6.084 3.189 1.00 0.00 C ATOM 0 H LEU A 27 6.046 5.663 4.974 1.00 0.00 H new ATOM 0 HA LEU A 27 5.526 8.013 3.253 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.345 7.360 1.780 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.922 7.844 3.362 1.00 0.00 H new ATOM 0 HG LEU A 27 7.810 5.184 3.760 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.643 4.017 1.761 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.005 4.669 1.516 1.00 0.00 H new ATOM 0 HD13 LEU A 27 8.409 5.500 0.804 1.00 0.00 H new ATOM 0 HD21 LEU A 27 10.230 5.155 3.256 1.00 0.00 H new ATOM 0 HD22 LEU A 27 10.057 6.691 2.374 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.753 6.633 4.126 1.00 0.00 H new ATOM 347 N PRO A 28 4.258 6.567 1.657 1.00 0.00 N ATOM 348 CA PRO A 28 3.357 5.751 0.847 1.00 0.00 C ATOM 349 C PRO A 28 4.099 4.803 -0.083 1.00 0.00 C ATOM 350 O PRO A 28 5.126 5.151 -0.667 1.00 0.00 O ATOM 351 CB PRO A 28 2.552 6.757 0.026 1.00 0.00 C ATOM 352 CG PRO A 28 2.813 8.093 0.639 1.00 0.00 C ATOM 353 CD PRO A 28 4.133 7.997 1.353 1.00 0.00 C ATOM 0 HA PRO A 28 2.739 5.116 1.482 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.859 6.741 -1.020 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.489 6.518 0.050 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.843 8.869 -0.126 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.017 8.361 1.334 1.00 0.00 H new ATOM 0 HD2 PRO A 28 4.954 8.347 0.727 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.143 8.602 2.260 1.00 0.00 H new ATOM 361 N VAL A 29 3.553 3.613 -0.226 1.00 0.00 N ATOM 362 CA VAL A 29 4.125 2.605 -1.091 1.00 0.00 C ATOM 363 C VAL A 29 3.433 2.661 -2.450 1.00 0.00 C ATOM 364 O VAL A 29 2.215 2.506 -2.542 1.00 0.00 O ATOM 365 CB VAL A 29 4.001 1.191 -0.474 1.00 0.00 C ATOM 366 CG1 VAL A 29 4.694 0.159 -1.352 1.00 0.00 C ATOM 367 CG2 VAL A 29 4.589 1.171 0.930 1.00 0.00 C ATOM 0 H VAL A 29 2.702 3.319 0.253 1.00 0.00 H new ATOM 0 HA VAL A 29 5.188 2.811 -1.213 1.00 0.00 H new ATOM 0 HB VAL A 29 2.943 0.936 -0.413 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.595 -0.828 -0.900 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.234 0.154 -2.340 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.750 0.411 -1.445 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.494 0.170 1.350 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.642 1.448 0.887 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.052 1.881 1.559 1.00 0.00 H new