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 -146:sc= 0.992 USER MOD Set 1.2: A 23 THR OG1 : rot -86:sc= 1.18 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= 0.934 K(o=0.93,f=0) USER MOD Single : A 12 THR OG1 : rot 74:sc= 0.596 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0735 X(o=-0.073,f=-0.082) USER MOD ----------------------------------------------------------------- ATOM 18 N GLU A 3 0.979 -0.088 -4.029 1.00 0.00 N ATOM 19 CA GLU A 3 0.389 -0.841 -2.933 1.00 0.00 C ATOM 20 C GLU A 3 -0.867 -0.147 -2.430 1.00 0.00 C ATOM 21 O GLU A 3 -0.810 0.965 -1.887 1.00 0.00 O ATOM 22 CB GLU A 3 1.388 -0.991 -1.791 1.00 0.00 C ATOM 23 CG GLU A 3 0.944 -1.946 -0.697 1.00 0.00 C ATOM 24 CD GLU A 3 0.975 -3.399 -1.113 1.00 0.00 C ATOM 25 OE1 GLU A 3 0.211 -3.789 -2.016 1.00 0.00 O ATOM 26 OE2 GLU A 3 1.757 -4.162 -0.511 1.00 0.00 O ATOM 0 HA GLU A 3 0.123 -1.832 -3.302 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.338 -1.338 -2.197 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.569 -0.011 -1.350 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.586 -1.812 0.173 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.069 -1.686 -0.389 1.00 0.00 H new ATOM 33 N THR A 4 -1.999 -0.805 -2.602 1.00 0.00 N ATOM 34 CA THR A 4 -3.264 -0.258 -2.158 1.00 0.00 C ATOM 35 C THR A 4 -3.784 -1.012 -0.949 1.00 0.00 C ATOM 36 O THR A 4 -3.501 -2.194 -0.778 1.00 0.00 O ATOM 37 CB THR A 4 -4.331 -0.292 -3.263 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.487 -1.630 -3.755 1.00 0.00 O ATOM 39 CG2 THR A 4 -3.965 0.639 -4.409 1.00 0.00 C ATOM 0 H THR A 4 -2.066 -1.720 -3.047 1.00 0.00 H new ATOM 0 HA THR A 4 -3.074 0.782 -1.893 1.00 0.00 H new ATOM 0 HB THR A 4 -5.273 0.049 -2.833 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.170 -1.643 -4.458 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.738 0.594 -5.176 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.883 1.660 -4.036 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.011 0.331 -4.837 1.00 0.00 H new ATOM 47 N CYS A 5 -4.555 -0.329 -0.125 1.00 0.00 N ATOM 48 CA CYS A 5 -5.117 -0.946 1.065 1.00 0.00 C ATOM 49 C CYS A 5 -6.634 -0.917 1.001 1.00 0.00 C ATOM 50 O CYS A 5 -7.304 -0.664 1.995 1.00 0.00 O ATOM 51 CB CYS A 5 -4.629 -0.230 2.331 1.00 0.00 C ATOM 52 SG CYS A 5 -4.945 -1.151 3.873 1.00 0.00 S ATOM 0 H CYS A 5 -4.807 0.651 -0.255 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.782 -1.982 1.106 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.558 -0.047 2.242 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.115 0.744 2.395 1.00 0.00 H new ATOM 57 N VAL A 6 -7.171 -1.183 -0.179 1.00 0.00 N ATOM 58 CA VAL A 6 -8.617 -1.188 -0.375 1.00 0.00 C ATOM 59 C VAL A 6 -9.270 -2.264 0.488 1.00 0.00 C ATOM 60 O VAL A 6 -10.326 -2.044 1.081 1.00 0.00 O ATOM 61 CB VAL A 6 -8.991 -1.416 -1.856 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.490 -1.260 -2.067 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.220 -0.463 -2.758 1.00 0.00 C ATOM 0 H VAL A 6 -6.630 -1.398 -1.017 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.987 -0.208 -0.076 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.716 -2.437 -2.121 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.729 -1.425 -3.118 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.021 -1.989 -1.455 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.795 -0.254 -1.779 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.498 -0.640 -3.797 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.459 0.566 -2.489 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.150 -0.631 -2.635 1.00 0.00 H new ATOM 73 N GLY A 7 -8.621 -3.420 0.563 1.00 0.00 N ATOM 74 CA GLY A 7 -9.133 -4.520 1.361 1.00 0.00 C ATOM 75 C GLY A 7 -8.660 -4.470 2.797 1.00 0.00 C ATOM 76 O GLY A 7 -8.791 -5.440 3.540 1.00 0.00 O ATOM 0 H GLY A 7 -7.743 -3.617 0.082 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.223 -4.501 1.341 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.822 -5.464 0.913 1.00 0.00 H new ATOM 80 N GLY A 8 -8.105 -3.334 3.175 1.00 0.00 N ATOM 81 CA GLY A 8 -7.605 -3.145 4.527 1.00 0.00 C ATOM 82 C GLY A 8 -6.400 -4.009 4.830 1.00 0.00 C ATOM 83 O GLY A 8 -6.123 -4.328 5.985 1.00 0.00 O ATOM 0 H GLY A 8 -7.988 -2.525 2.564 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.341 -2.097 4.669 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.399 -3.373 5.239 1.00 0.00 H new ATOM 87 N THR A 9 -5.690 -4.386 3.783 1.00 0.00 N ATOM 88 CA THR A 9 -4.505 -5.221 3.903 1.00 0.00 C ATOM 89 C THR A 9 -3.520 -4.934 2.775 1.00 0.00 C ATOM 90 O THR A 9 -3.925 -4.604 1.658 1.00 0.00 O ATOM 91 CB THR A 9 -4.875 -6.717 3.884 1.00 0.00 C ATOM 92 OG1 THR A 9 -6.078 -6.912 3.125 1.00 0.00 O ATOM 93 CG2 THR A 9 -5.062 -7.260 5.294 1.00 0.00 C ATOM 0 H THR A 9 -5.917 -4.123 2.824 1.00 0.00 H new ATOM 0 HA THR A 9 -4.037 -4.982 4.858 1.00 0.00 H new ATOM 0 HB THR A 9 -4.054 -7.262 3.417 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.308 -7.865 3.115 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.322 -8.317 5.245 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.136 -7.140 5.856 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.862 -6.712 5.792 1.00 0.00 H new ATOM 101 N CYS A 10 -2.232 -5.070 3.069 1.00 0.00 N ATOM 102 CA CYS A 10 -1.190 -4.842 2.076 1.00 0.00 C ATOM 103 C CYS A 10 -0.400 -6.121 1.853 1.00 0.00 C ATOM 104 O CYS A 10 -0.452 -7.047 2.664 1.00 0.00 O ATOM 105 CB CYS A 10 -0.222 -3.739 2.510 1.00 0.00 C ATOM 106 SG CYS A 10 -1.014 -2.271 3.248 1.00 0.00 S ATOM 0 H CYS A 10 -1.884 -5.338 3.990 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.682 -4.530 1.155 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.481 -4.156 3.231 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.359 -3.424 1.643 1.00 0.00 H new ATOM 111 N ASN A 11 0.342 -6.144 0.765 1.00 0.00 N ATOM 112 CA ASN A 11 1.178 -7.283 0.414 1.00 0.00 C ATOM 113 C ASN A 11 2.545 -7.111 1.052 1.00 0.00 C ATOM 114 O ASN A 11 3.192 -8.074 1.464 1.00 0.00 O ATOM 115 CB ASN A 11 1.327 -7.378 -1.109 1.00 0.00 C ATOM 116 CG ASN A 11 -0.001 -7.545 -1.821 1.00 0.00 C ATOM 117 OD1 ASN A 11 -0.602 -8.619 -1.799 1.00 0.00 O ATOM 118 ND2 ASN A 11 -0.482 -6.475 -2.440 1.00 0.00 N ATOM 0 H ASN A 11 0.385 -5.375 0.096 1.00 0.00 H new ATOM 0 HA ASN A 11 0.713 -8.199 0.779 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.821 -6.479 -1.478 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.974 -8.220 -1.354 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.380 -6.525 -2.920 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.047 -5.603 -2.436 1.00 0.00 H new ATOM 125 N THR A 12 2.972 -5.859 1.110 1.00 0.00 N ATOM 126 CA THR A 12 4.259 -5.492 1.674 1.00 0.00 C ATOM 127 C THR A 12 4.294 -5.731 3.183 1.00 0.00 C ATOM 128 O THR A 12 3.444 -5.231 3.924 1.00 0.00 O ATOM 129 CB THR A 12 4.565 -4.010 1.383 1.00 0.00 C ATOM 130 OG1 THR A 12 4.392 -3.745 -0.016 1.00 0.00 O ATOM 131 CG2 THR A 12 5.984 -3.647 1.796 1.00 0.00 C ATOM 0 H THR A 12 2.432 -5.066 0.765 1.00 0.00 H new ATOM 0 HA THR A 12 5.016 -6.122 1.207 1.00 0.00 H new ATOM 0 HB THR A 12 3.872 -3.402 1.965 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.436 -3.724 -0.229 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.169 -2.595 1.578 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.108 -3.823 2.864 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.693 -4.262 1.242 1.00 0.00 H new ATOM 139 N PRO A 13 5.284 -6.499 3.655 1.00 0.00 N ATOM 140 CA PRO A 13 5.440 -6.800 5.075 1.00 0.00 C ATOM 141 C PRO A 13 5.773 -5.552 5.885 1.00 0.00 C ATOM 142 O PRO A 13 6.638 -4.760 5.505 1.00 0.00 O ATOM 143 CB PRO A 13 6.609 -7.791 5.128 1.00 0.00 C ATOM 144 CG PRO A 13 6.816 -8.245 3.723 1.00 0.00 C ATOM 145 CD PRO A 13 6.328 -7.132 2.841 1.00 0.00 C ATOM 0 HA PRO A 13 4.520 -7.198 5.503 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.507 -7.316 5.523 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.380 -8.632 5.782 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.868 -8.457 3.534 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.266 -9.165 3.527 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.127 -6.433 2.594 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.932 -7.509 1.898 1.00 0.00 H new ATOM 153 N GLY A 14 5.081 -5.391 7.001 1.00 0.00 N ATOM 154 CA GLY A 14 5.302 -4.246 7.865 1.00 0.00 C ATOM 155 C GLY A 14 4.804 -2.945 7.263 1.00 0.00 C ATOM 156 O GLY A 14 5.313 -1.869 7.581 1.00 0.00 O ATOM 0 H GLY A 14 4.363 -6.038 7.328 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.800 -4.415 8.818 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.368 -4.158 8.077 1.00 0.00 H new ATOM 160 N ALA A 15 3.798 -3.038 6.406 1.00 0.00 N ATOM 161 CA ALA A 15 3.228 -1.858 5.780 1.00 0.00 C ATOM 162 C ALA A 15 1.977 -1.418 6.524 1.00 0.00 C ATOM 163 O ALA A 15 1.136 -2.241 6.886 1.00 0.00 O ATOM 164 CB ALA A 15 2.913 -2.121 4.316 1.00 0.00 C ATOM 0 H ALA A 15 3.361 -3.917 6.130 1.00 0.00 H new ATOM 0 HA ALA A 15 3.963 -1.055 5.829 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.487 -1.223 3.868 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.829 -2.390 3.789 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.197 -2.939 4.239 1.00 0.00 H new ATOM 170 N THR A 16 1.856 -0.123 6.744 1.00 0.00 N ATOM 171 CA THR A 16 0.709 0.435 7.429 1.00 0.00 C ATOM 172 C THR A 16 -0.381 0.767 6.418 1.00 0.00 C ATOM 173 O THR A 16 -0.097 1.073 5.257 1.00 0.00 O ATOM 174 CB THR A 16 1.095 1.703 8.204 1.00 0.00 C ATOM 175 OG1 THR A 16 2.430 1.566 8.714 1.00 0.00 O ATOM 176 CG2 THR A 16 0.135 1.952 9.359 1.00 0.00 C ATOM 0 H THR A 16 2.548 0.568 6.454 1.00 0.00 H new ATOM 0 HA THR A 16 0.340 -0.305 8.139 1.00 0.00 H new ATOM 0 HB THR A 16 1.041 2.551 7.522 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.677 2.376 9.207 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.432 2.856 9.891 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.876 2.075 8.972 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.161 1.104 10.043 1.00 0.00 H new ATOM 184 N CYS A 17 -1.622 0.690 6.851 1.00 0.00 N ATOM 185 CA CYS A 17 -2.744 0.968 5.977 1.00 0.00 C ATOM 186 C CYS A 17 -3.068 2.456 5.945 1.00 0.00 C ATOM 187 O CYS A 17 -3.092 3.128 6.977 1.00 0.00 O ATOM 188 CB CYS A 17 -3.976 0.177 6.416 1.00 0.00 C ATOM 189 SG CYS A 17 -5.374 0.277 5.250 1.00 0.00 S ATOM 0 H CYS A 17 -1.880 0.437 7.805 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.461 0.658 4.971 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.697 -0.869 6.544 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.302 0.542 7.390 1.00 0.00 H new ATOM 194 N SER A 18 -3.322 2.954 4.749 1.00 0.00 N ATOM 195 CA SER A 18 -3.663 4.345 4.527 1.00 0.00 C ATOM 196 C SER A 18 -4.703 4.403 3.427 1.00 0.00 C ATOM 197 O SER A 18 -4.463 4.977 2.371 1.00 0.00 O ATOM 198 CB SER A 18 -2.415 5.144 4.143 1.00 0.00 C ATOM 199 OG SER A 18 -1.414 5.026 5.142 1.00 0.00 O ATOM 0 H SER A 18 -3.297 2.397 3.895 1.00 0.00 H new ATOM 0 HA SER A 18 -4.066 4.787 5.438 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.027 4.786 3.189 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.677 6.193 4.007 1.00 0.00 H new ATOM 0 HG SER A 18 -0.911 5.865 5.202 1.00 0.00 H new ATOM 205 N TRP A 19 -5.833 3.738 3.692 1.00 0.00 N ATOM 206 CA TRP A 19 -6.944 3.618 2.745 1.00 0.00 C ATOM 207 C TRP A 19 -7.083 4.844 1.845 1.00 0.00 C ATOM 208 O TRP A 19 -7.140 5.979 2.320 1.00 0.00 O ATOM 209 CB TRP A 19 -8.260 3.377 3.491 1.00 0.00 C ATOM 210 CG TRP A 19 -9.240 2.566 2.697 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.376 1.210 2.712 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.199 3.053 1.751 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.358 0.823 1.836 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.882 1.935 1.236 1.00 0.00 C ATOM 215 CE3 TRP A 19 -10.548 4.324 1.293 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.890 2.050 0.285 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.550 4.440 0.348 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.212 3.309 -0.147 1.00 0.00 C ATOM 0 H TRP A 19 -6.002 3.264 4.579 1.00 0.00 H new ATOM 0 HA TRP A 19 -6.719 2.764 2.106 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.051 2.867 4.431 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -8.710 4.337 3.743 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.795 0.537 3.325 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.650 -0.138 1.660 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.044 5.202 1.670 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -12.400 1.179 -0.099 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -11.827 5.419 -0.015 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.992 3.432 -0.884 1.00 0.00 H new ATOM 229 N PRO A 20 -7.123 4.621 0.523 1.00 0.00 N ATOM 230 CA PRO A 20 -7.060 3.289 -0.070 1.00 0.00 C ATOM 231 C PRO A 20 -5.656 2.864 -0.506 1.00 0.00 C ATOM 232 O PRO A 20 -5.505 2.092 -1.452 1.00 0.00 O ATOM 233 CB PRO A 20 -7.948 3.467 -1.286 1.00 0.00 C ATOM 234 CG PRO A 20 -7.698 4.874 -1.736 1.00 0.00 C ATOM 235 CD PRO A 20 -7.257 5.654 -0.515 1.00 0.00 C ATOM 0 HA PRO A 20 -7.358 2.511 0.633 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.697 2.750 -2.068 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.998 3.312 -1.036 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.931 4.901 -2.510 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.600 5.308 -2.166 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.314 6.173 -0.689 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.990 6.411 -0.236 1.00 0.00 H new ATOM 243 N VAL A 21 -4.631 3.347 0.177 1.00 0.00 N ATOM 244 CA VAL A 21 -3.255 2.988 -0.176 1.00 0.00 C ATOM 245 C VAL A 21 -2.477 2.458 1.021 1.00 0.00 C ATOM 246 O VAL A 21 -2.991 2.406 2.132 1.00 0.00 O ATOM 247 CB VAL A 21 -2.477 4.172 -0.794 1.00 0.00 C ATOM 248 CG1 VAL A 21 -2.967 4.460 -2.205 1.00 0.00 C ATOM 249 CG2 VAL A 21 -2.583 5.419 0.070 1.00 0.00 C ATOM 0 H VAL A 21 -4.717 3.982 0.971 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.344 2.199 -0.923 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.426 3.886 -0.841 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.406 5.297 -2.621 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.819 3.578 -2.829 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.027 4.712 -2.178 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.024 6.232 -0.394 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.630 5.707 0.167 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.171 5.213 1.058 1.00 0.00 H new ATOM 259 N CYS A 22 -1.243 2.045 0.782 1.00 0.00 N ATOM 260 CA CYS A 22 -0.401 1.508 1.844 1.00 0.00 C ATOM 261 C CYS A 22 0.860 2.343 2.029 1.00 0.00 C ATOM 262 O CYS A 22 1.463 2.799 1.055 1.00 0.00 O ATOM 263 CB CYS A 22 -0.027 0.062 1.538 1.00 0.00 C ATOM 264 SG CYS A 22 -1.433 -1.096 1.646 1.00 0.00 S ATOM 0 H CYS A 22 -0.800 2.070 -0.137 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.970 1.545 2.773 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.399 0.010 0.536 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.750 -0.258 2.232 1.00 0.00 H new ATOM 269 N THR A 23 1.256 2.536 3.280 1.00 0.00 N ATOM 270 CA THR A 23 2.447 3.305 3.599 1.00 0.00 C ATOM 271 C THR A 23 3.329 2.533 4.574 1.00 0.00 C ATOM 272 O THR A 23 2.857 2.027 5.582 1.00 0.00 O ATOM 273 CB THR A 23 2.091 4.676 4.217 1.00 0.00 C ATOM 274 OG1 THR A 23 1.217 4.496 5.338 1.00 0.00 O ATOM 275 CG2 THR A 23 1.426 5.587 3.196 1.00 0.00 C ATOM 0 H THR A 23 0.765 2.167 4.094 1.00 0.00 H new ATOM 0 HA THR A 23 2.984 3.474 2.666 1.00 0.00 H new ATOM 0 HB THR A 23 3.018 5.146 4.545 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.289 4.455 5.026 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.188 6.543 3.662 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.104 5.750 2.358 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.509 5.121 2.835 1.00 0.00 H new ATOM 283 N ARG A 24 4.611 2.450 4.283 1.00 0.00 N ATOM 284 CA ARG A 24 5.538 1.752 5.151 1.00 0.00 C ATOM 285 C ARG A 24 6.256 2.765 6.024 1.00 0.00 C ATOM 286 O ARG A 24 7.101 3.519 5.539 1.00 0.00 O ATOM 287 CB ARG A 24 6.540 0.942 4.327 1.00 0.00 C ATOM 288 CG ARG A 24 7.500 0.116 5.167 1.00 0.00 C ATOM 289 CD ARG A 24 8.540 -0.578 4.299 1.00 0.00 C ATOM 290 NE ARG A 24 9.318 0.375 3.499 1.00 0.00 N ATOM 291 CZ ARG A 24 10.186 1.258 4.006 1.00 0.00 C ATOM 292 NH1 ARG A 24 10.446 1.273 5.310 1.00 0.00 N ATOM 293 NH2 ARG A 24 10.807 2.116 3.199 1.00 0.00 N ATOM 0 H ARG A 24 5.036 2.858 3.450 1.00 0.00 H new ATOM 0 HA ARG A 24 4.988 1.055 5.784 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.993 0.277 3.658 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.115 1.623 3.699 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.999 0.760 5.891 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.942 -0.629 5.734 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.214 -1.154 4.933 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.043 -1.286 3.636 1.00 0.00 H new ATOM 0 HE ARG A 24 9.188 0.363 2.487 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.983 0.609 5.930 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.109 1.949 5.690 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.621 2.099 2.196 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.469 2.790 3.584 1.00 0.00 H new ATOM 307 N ASN A 25 5.886 2.796 7.299 1.00 0.00 N ATOM 308 CA ASN A 25 6.462 3.741 8.255 1.00 0.00 C ATOM 309 C ASN A 25 6.182 5.168 7.789 1.00 0.00 C ATOM 310 O ASN A 25 7.017 6.062 7.916 1.00 0.00 O ATOM 311 CB ASN A 25 7.972 3.512 8.422 1.00 0.00 C ATOM 312 CG ASN A 25 8.531 4.179 9.668 1.00 0.00 C ATOM 313 OD1 ASN A 25 8.176 3.819 10.787 1.00 0.00 O ATOM 314 ND2 ASN A 25 9.404 5.158 9.483 1.00 0.00 N ATOM 0 H ASN A 25 5.184 2.173 7.699 1.00 0.00 H new ATOM 0 HA ASN A 25 5.998 3.582 9.228 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.170 2.441 8.468 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.493 3.895 7.545 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.806 5.641 10.286 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.674 5.428 8.537 1.00 0.00 H new ATOM 321 N GLY A 26 4.990 5.365 7.232 1.00 0.00 N ATOM 322 CA GLY A 26 4.602 6.673 6.744 1.00 0.00 C ATOM 323 C GLY A 26 5.011 6.927 5.301 1.00 0.00 C ATOM 324 O GLY A 26 4.557 7.892 4.690 1.00 0.00 O ATOM 0 H GLY A 26 4.285 4.638 7.111 1.00 0.00 H new ATOM 0 HA2 GLY A 26 3.521 6.779 6.831 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.049 7.437 7.380 1.00 0.00 H new ATOM 328 N LEU A 27 5.863 6.070 4.751 1.00 0.00 N ATOM 329 CA LEU A 27 6.314 6.232 3.372 1.00 0.00 C ATOM 330 C LEU A 27 5.490 5.359 2.439 1.00 0.00 C ATOM 331 O LEU A 27 5.576 4.136 2.498 1.00 0.00 O ATOM 332 CB LEU A 27 7.799 5.879 3.250 1.00 0.00 C ATOM 333 CG LEU A 27 8.743 6.720 4.112 1.00 0.00 C ATOM 334 CD1 LEU A 27 10.175 6.231 3.963 1.00 0.00 C ATOM 335 CD2 LEU A 27 8.642 8.191 3.737 1.00 0.00 C ATOM 0 H LEU A 27 6.254 5.261 5.234 1.00 0.00 H new ATOM 0 HA LEU A 27 6.179 7.275 3.086 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.929 4.830 3.515 1.00 0.00 H new ATOM 0 HB3 LEU A 27 8.096 5.984 2.206 1.00 0.00 H new ATOM 0 HG LEU A 27 8.446 6.610 5.155 1.00 0.00 H new ATOM 0 HD11 LEU A 27 10.834 6.840 4.582 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.239 5.190 4.280 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.481 6.312 2.920 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.321 8.773 4.361 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.913 8.319 2.689 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.620 8.537 3.892 1.00 0.00 H new ATOM 347 N PRO A 28 4.667 5.976 1.575 1.00 0.00 N ATOM 348 CA PRO A 28 3.809 5.252 0.640 1.00 0.00 C ATOM 349 C PRO A 28 4.539 4.179 -0.147 1.00 0.00 C ATOM 350 O PRO A 28 5.661 4.375 -0.617 1.00 0.00 O ATOM 351 CB PRO A 28 3.274 6.318 -0.312 1.00 0.00 C ATOM 352 CG PRO A 28 3.928 7.608 0.077 1.00 0.00 C ATOM 353 CD PRO A 28 4.490 7.428 1.461 1.00 0.00 C ATOM 0 HA PRO A 28 3.029 4.722 1.186 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.504 6.064 -1.347 1.00 0.00 H new ATOM 0 HB3 PRO A 28 2.189 6.395 -0.236 1.00 0.00 H new ATOM 0 HG2 PRO A 28 4.719 7.865 -0.628 1.00 0.00 H new ATOM 0 HG3 PRO A 28 3.207 8.425 0.059 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.435 7.958 1.582 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.810 7.810 2.223 1.00 0.00 H new ATOM 361 N VAL A 29 3.875 3.051 -0.291 1.00 0.00 N ATOM 362 CA VAL A 29 4.425 1.930 -1.026 1.00 0.00 C ATOM 363 C VAL A 29 3.975 2.004 -2.481 1.00 0.00 C ATOM 364 O VAL A 29 2.787 2.180 -2.766 1.00 0.00 O ATOM 365 CB VAL A 29 4.016 0.578 -0.395 1.00 0.00 C ATOM 366 CG1 VAL A 29 4.682 -0.579 -1.128 1.00 0.00 C ATOM 367 CG2 VAL A 29 4.380 0.547 1.083 1.00 0.00 C ATOM 0 H VAL A 29 2.945 2.885 0.095 1.00 0.00 H new ATOM 0 HA VAL A 29 5.512 1.990 -0.981 1.00 0.00 H new ATOM 0 HB VAL A 29 2.935 0.470 -0.489 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.382 -1.521 -0.669 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.376 -0.571 -2.174 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.765 -0.474 -1.066 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.085 -0.411 1.510 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.456 0.679 1.196 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.860 1.352 1.603 1.00 0.00 H new