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 -150:sc= 1.01 USER MOD Set 1.2: A 23 THR OG1 : rot -101:sc= 0.454 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 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0693 X(o=-0.069,f=-0.074) USER MOD ----------------------------------------------------------------- ATOM 18 N GLU A 3 0.984 -0.155 -4.031 1.00 0.00 N ATOM 19 CA GLU A 3 0.468 -0.877 -2.881 1.00 0.00 C ATOM 20 C GLU A 3 -0.813 -0.217 -2.388 1.00 0.00 C ATOM 21 O GLU A 3 -0.787 0.889 -1.832 1.00 0.00 O ATOM 22 CB GLU A 3 1.513 -0.888 -1.768 1.00 0.00 C ATOM 23 CG GLU A 3 1.277 -1.925 -0.684 1.00 0.00 C ATOM 24 CD GLU A 3 1.617 -3.337 -1.111 1.00 0.00 C ATOM 25 OE1 GLU A 3 1.852 -3.569 -2.309 1.00 0.00 O ATOM 26 OE2 GLU A 3 1.651 -4.220 -0.229 1.00 0.00 O ATOM 0 HA GLU A 3 0.247 -1.904 -3.171 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.494 -1.062 -2.211 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.543 0.099 -1.307 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.873 -1.666 0.191 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.231 -1.888 -0.380 1.00 0.00 H new ATOM 33 N THR A 4 -1.931 -0.888 -2.594 1.00 0.00 N ATOM 34 CA THR A 4 -3.211 -0.359 -2.173 1.00 0.00 C ATOM 35 C THR A 4 -3.753 -1.126 -0.978 1.00 0.00 C ATOM 36 O THR A 4 -3.453 -2.302 -0.789 1.00 0.00 O ATOM 37 CB THR A 4 -4.245 -0.378 -3.307 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.260 -1.663 -3.943 1.00 0.00 O ATOM 39 CG2 THR A 4 -3.946 0.701 -4.337 1.00 0.00 C ATOM 0 H THR A 4 -1.977 -1.799 -3.050 1.00 0.00 H new ATOM 0 HA THR A 4 -3.039 0.679 -1.887 1.00 0.00 H new ATOM 0 HB THR A 4 -5.225 -0.179 -2.872 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.924 -1.664 -4.663 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.694 0.665 -5.129 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.972 1.679 -3.857 1.00 0.00 H new ATOM 0 HG23 THR A 4 -2.957 0.533 -4.764 1.00 0.00 H new ATOM 47 N CYS A 5 -4.555 -0.450 -0.177 1.00 0.00 N ATOM 48 CA CYS A 5 -5.139 -1.066 1.004 1.00 0.00 C ATOM 49 C CYS A 5 -6.653 -1.043 0.907 1.00 0.00 C ATOM 50 O CYS A 5 -7.346 -0.814 1.889 1.00 0.00 O ATOM 51 CB CYS A 5 -4.677 -0.340 2.275 1.00 0.00 C ATOM 52 SG CYS A 5 -5.017 -1.243 3.822 1.00 0.00 S ATOM 0 H CYS A 5 -4.818 0.525 -0.321 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.804 -2.102 1.058 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.605 -0.155 2.204 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.166 0.633 2.321 1.00 0.00 H new ATOM 57 N VAL A 6 -7.160 -1.286 -0.291 1.00 0.00 N ATOM 58 CA VAL A 6 -8.600 -1.293 -0.524 1.00 0.00 C ATOM 59 C VAL A 6 -9.267 -2.394 0.295 1.00 0.00 C ATOM 60 O VAL A 6 -10.339 -2.195 0.867 1.00 0.00 O ATOM 61 CB VAL A 6 -8.935 -1.486 -2.018 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.430 -1.328 -2.264 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.144 -0.510 -2.876 1.00 0.00 C ATOM 0 H VAL A 6 -6.598 -1.481 -1.119 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.984 -0.322 -0.211 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.650 -2.500 -2.301 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.641 -1.468 -3.324 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.975 -2.073 -1.684 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.745 -0.330 -1.960 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.395 -0.663 -3.926 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.393 0.512 -2.588 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.077 -0.679 -2.730 1.00 0.00 H new ATOM 73 N GLY A 7 -8.613 -3.548 0.356 1.00 0.00 N ATOM 74 CA GLY A 7 -9.138 -4.672 1.114 1.00 0.00 C ATOM 75 C GLY A 7 -8.787 -4.602 2.583 1.00 0.00 C ATOM 76 O GLY A 7 -9.100 -5.506 3.351 1.00 0.00 O ATOM 0 H GLY A 7 -7.723 -3.727 -0.109 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.222 -4.703 1.005 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.749 -5.600 0.696 1.00 0.00 H new ATOM 80 N GLY A 8 -8.142 -3.517 2.961 1.00 0.00 N ATOM 81 CA GLY A 8 -7.746 -3.312 4.344 1.00 0.00 C ATOM 82 C GLY A 8 -6.500 -4.086 4.724 1.00 0.00 C ATOM 83 O GLY A 8 -6.182 -4.225 5.904 1.00 0.00 O ATOM 0 H GLY A 8 -7.879 -2.760 2.330 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.572 -2.249 4.513 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.565 -3.609 4.999 1.00 0.00 H new ATOM 87 N THR A 9 -5.788 -4.578 3.720 1.00 0.00 N ATOM 88 CA THR A 9 -4.563 -5.338 3.937 1.00 0.00 C ATOM 89 C THR A 9 -3.580 -5.124 2.793 1.00 0.00 C ATOM 90 O THR A 9 -3.981 -5.056 1.629 1.00 0.00 O ATOM 91 CB THR A 9 -4.841 -6.853 4.054 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.701 -7.274 2.987 1.00 0.00 O ATOM 93 CG2 THR A 9 -5.467 -7.212 5.395 1.00 0.00 C ATOM 0 H THR A 9 -6.040 -4.463 2.738 1.00 0.00 H new ATOM 0 HA THR A 9 -4.137 -4.976 4.873 1.00 0.00 H new ATOM 0 HB THR A 9 -3.885 -7.372 3.984 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.873 -8.236 3.065 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.647 -8.286 5.437 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.791 -6.926 6.201 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.412 -6.681 5.509 1.00 0.00 H new ATOM 101 N CYS A 10 -2.299 -5.042 3.126 1.00 0.00 N ATOM 102 CA CYS A 10 -1.252 -4.865 2.127 1.00 0.00 C ATOM 103 C CYS A 10 -0.489 -6.168 1.945 1.00 0.00 C ATOM 104 O CYS A 10 -0.610 -7.089 2.756 1.00 0.00 O ATOM 105 CB CYS A 10 -0.269 -3.763 2.532 1.00 0.00 C ATOM 106 SG CYS A 10 -1.047 -2.238 3.164 1.00 0.00 S ATOM 0 H CYS A 10 -1.958 -5.096 4.086 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.731 -4.574 1.192 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.401 -4.156 3.297 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.346 -3.509 1.669 1.00 0.00 H new ATOM 111 N ASN A 11 0.311 -6.222 0.899 1.00 0.00 N ATOM 112 CA ASN A 11 1.131 -7.388 0.606 1.00 0.00 C ATOM 113 C ASN A 11 2.487 -7.223 1.277 1.00 0.00 C ATOM 114 O ASN A 11 3.107 -8.188 1.728 1.00 0.00 O ATOM 115 CB ASN A 11 1.304 -7.545 -0.909 1.00 0.00 C ATOM 116 CG ASN A 11 2.252 -8.669 -1.284 1.00 0.00 C ATOM 117 OD1 ASN A 11 1.993 -9.839 -1.010 1.00 0.00 O ATOM 118 ND2 ASN A 11 3.359 -8.319 -1.922 1.00 0.00 N ATOM 0 H ASN A 11 0.413 -5.462 0.227 1.00 0.00 H new ATOM 0 HA ASN A 11 0.642 -8.284 0.990 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.331 -7.731 -1.363 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.676 -6.609 -1.326 1.00 0.00 H new ATOM 0 HD21 ASN A 11 4.032 -9.032 -2.204 1.00 0.00 H new ATOM 0 HD22 ASN A 11 3.538 -7.337 -2.131 1.00 0.00 H new ATOM 125 N THR A 12 2.930 -5.976 1.337 1.00 0.00 N ATOM 126 CA THR A 12 4.204 -5.631 1.945 1.00 0.00 C ATOM 127 C THR A 12 4.204 -5.955 3.441 1.00 0.00 C ATOM 128 O THR A 12 3.310 -5.534 4.179 1.00 0.00 O ATOM 129 CB THR A 12 4.508 -4.132 1.742 1.00 0.00 C ATOM 130 OG1 THR A 12 4.422 -3.804 0.350 1.00 0.00 O ATOM 131 CG2 THR A 12 5.892 -3.772 2.262 1.00 0.00 C ATOM 0 H THR A 12 2.416 -5.177 0.966 1.00 0.00 H new ATOM 0 HA THR A 12 4.977 -6.226 1.459 1.00 0.00 H new ATOM 0 HB THR A 12 3.771 -3.560 2.305 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.614 -2.851 0.226 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.075 -2.709 2.104 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.950 -3.996 3.327 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.644 -4.353 1.728 1.00 0.00 H new ATOM 139 N PRO A 13 5.204 -6.719 3.909 1.00 0.00 N ATOM 140 CA PRO A 13 5.309 -7.102 5.316 1.00 0.00 C ATOM 141 C PRO A 13 5.504 -5.900 6.232 1.00 0.00 C ATOM 142 O PRO A 13 6.388 -5.063 6.013 1.00 0.00 O ATOM 143 CB PRO A 13 6.535 -8.014 5.364 1.00 0.00 C ATOM 144 CG PRO A 13 7.310 -7.688 4.136 1.00 0.00 C ATOM 145 CD PRO A 13 6.301 -7.277 3.102 1.00 0.00 C ATOM 0 HA PRO A 13 4.397 -7.585 5.667 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.126 -7.833 6.262 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.244 -9.064 5.379 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.022 -6.885 4.326 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.885 -8.550 3.798 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.709 -6.539 2.412 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.970 -8.125 2.503 1.00 0.00 H new ATOM 153 N GLY A 14 4.670 -5.832 7.257 1.00 0.00 N ATOM 154 CA GLY A 14 4.731 -4.746 8.219 1.00 0.00 C ATOM 155 C GLY A 14 4.364 -3.404 7.614 1.00 0.00 C ATOM 156 O GLY A 14 4.878 -2.368 8.031 1.00 0.00 O ATOM 0 H GLY A 14 3.940 -6.520 7.444 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.057 -4.962 9.048 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.738 -4.690 8.633 1.00 0.00 H new ATOM 160 N ALA A 15 3.473 -3.424 6.632 1.00 0.00 N ATOM 161 CA ALA A 15 3.037 -2.201 5.977 1.00 0.00 C ATOM 162 C ALA A 15 1.829 -1.610 6.685 1.00 0.00 C ATOM 163 O ALA A 15 0.955 -2.337 7.156 1.00 0.00 O ATOM 164 CB ALA A 15 2.717 -2.459 4.512 1.00 0.00 C ATOM 0 H ALA A 15 3.039 -4.274 6.272 1.00 0.00 H new ATOM 0 HA ALA A 15 3.854 -1.481 6.031 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.393 -1.531 4.041 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.607 -2.831 4.005 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.921 -3.200 4.438 1.00 0.00 H new ATOM 170 N THR A 16 1.782 -0.292 6.745 1.00 0.00 N ATOM 171 CA THR A 16 0.682 0.407 7.376 1.00 0.00 C ATOM 172 C THR A 16 -0.410 0.676 6.347 1.00 0.00 C ATOM 173 O THR A 16 -0.128 0.867 5.162 1.00 0.00 O ATOM 174 CB THR A 16 1.150 1.737 7.983 1.00 0.00 C ATOM 175 OG1 THR A 16 2.503 1.603 8.446 1.00 0.00 O ATOM 176 CG2 THR A 16 0.256 2.151 9.142 1.00 0.00 C ATOM 0 H THR A 16 2.502 0.320 6.360 1.00 0.00 H new ATOM 0 HA THR A 16 0.292 -0.221 8.177 1.00 0.00 H new ATOM 0 HB THR A 16 1.095 2.506 7.213 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.802 2.453 8.832 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.609 3.096 9.554 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.768 2.270 8.787 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.285 1.384 9.916 1.00 0.00 H new ATOM 184 N CYS A 17 -1.648 0.682 6.795 1.00 0.00 N ATOM 185 CA CYS A 17 -2.769 0.919 5.904 1.00 0.00 C ATOM 186 C CYS A 17 -3.118 2.400 5.853 1.00 0.00 C ATOM 187 O CYS A 17 -3.166 3.080 6.879 1.00 0.00 O ATOM 188 CB CYS A 17 -3.988 0.106 6.340 1.00 0.00 C ATOM 189 SG CYS A 17 -5.400 0.209 5.189 1.00 0.00 S ATOM 0 H CYS A 17 -1.905 0.526 7.770 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.475 0.598 4.904 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.696 -0.939 6.447 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.308 0.450 7.323 1.00 0.00 H new ATOM 194 N SER A 18 -3.360 2.886 4.651 1.00 0.00 N ATOM 195 CA SER A 18 -3.715 4.273 4.420 1.00 0.00 C ATOM 196 C SER A 18 -4.749 4.323 3.317 1.00 0.00 C ATOM 197 O SER A 18 -4.506 4.895 2.260 1.00 0.00 O ATOM 198 CB SER A 18 -2.467 5.076 4.048 1.00 0.00 C ATOM 199 OG SER A 18 -1.494 4.996 5.079 1.00 0.00 O ATOM 0 H SER A 18 -3.315 2.325 3.800 1.00 0.00 H new ATOM 0 HA SER A 18 -4.134 4.716 5.324 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.049 4.696 3.116 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.737 6.118 3.875 1.00 0.00 H new ATOM 0 HG SER A 18 -0.959 5.817 5.089 1.00 0.00 H new ATOM 205 N TRP A 19 -5.880 3.658 3.579 1.00 0.00 N ATOM 206 CA TRP A 19 -6.987 3.534 2.631 1.00 0.00 C ATOM 207 C TRP A 19 -7.130 4.764 1.736 1.00 0.00 C ATOM 208 O TRP A 19 -7.184 5.898 2.214 1.00 0.00 O ATOM 209 CB TRP A 19 -8.304 3.283 3.373 1.00 0.00 C ATOM 210 CG TRP A 19 -9.271 2.457 2.578 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.390 1.099 2.597 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.232 2.929 1.627 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.363 0.697 1.718 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.898 1.801 1.113 1.00 0.00 C ATOM 215 CE3 TRP A 19 -10.596 4.194 1.164 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.905 1.901 0.157 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.596 4.295 0.216 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.241 3.153 -0.279 1.00 0.00 C ATOM 0 H TRP A 19 -6.052 3.186 4.467 1.00 0.00 H new ATOM 0 HA TRP A 19 -6.757 2.683 1.990 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.094 2.780 4.317 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -8.766 4.240 3.618 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.803 0.436 3.215 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.642 -0.268 1.544 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.104 5.079 1.540 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -12.403 1.022 -0.226 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -11.885 5.269 -0.149 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -13.019 3.264 -1.020 1.00 0.00 H new ATOM 229 N PRO A 20 -7.176 4.543 0.415 1.00 0.00 N ATOM 230 CA PRO A 20 -7.116 3.210 -0.177 1.00 0.00 C ATOM 231 C PRO A 20 -5.710 2.772 -0.594 1.00 0.00 C ATOM 232 O PRO A 20 -5.558 1.960 -1.505 1.00 0.00 O ATOM 233 CB PRO A 20 -7.991 3.390 -1.402 1.00 0.00 C ATOM 234 CG PRO A 20 -7.734 4.796 -1.849 1.00 0.00 C ATOM 235 CD PRO A 20 -7.314 5.578 -0.622 1.00 0.00 C ATOM 0 HA PRO A 20 -7.428 2.436 0.524 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.733 2.673 -2.182 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -9.043 3.236 -1.163 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.954 4.823 -2.610 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.629 5.229 -2.295 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.376 6.109 -0.786 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.059 6.324 -0.347 1.00 0.00 H new ATOM 243 N VAL A 21 -4.688 3.286 0.069 1.00 0.00 N ATOM 244 CA VAL A 21 -3.312 2.913 -0.269 1.00 0.00 C ATOM 245 C VAL A 21 -2.555 2.379 0.937 1.00 0.00 C ATOM 246 O VAL A 21 -3.104 2.264 2.028 1.00 0.00 O ATOM 247 CB VAL A 21 -2.512 4.081 -0.888 1.00 0.00 C ATOM 248 CG1 VAL A 21 -3.026 4.408 -2.281 1.00 0.00 C ATOM 249 CG2 VAL A 21 -2.555 5.316 0.000 1.00 0.00 C ATOM 0 H VAL A 21 -4.775 3.954 0.835 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.403 2.124 -1.015 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.473 3.763 -0.968 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.448 5.233 -2.698 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.922 3.532 -2.922 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.076 4.693 -2.224 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.982 6.119 -0.465 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.589 5.636 0.129 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.124 5.080 0.973 1.00 0.00 H new ATOM 259 N CYS A 22 -1.298 2.032 0.726 1.00 0.00 N ATOM 260 CA CYS A 22 -0.463 1.495 1.788 1.00 0.00 C ATOM 261 C CYS A 22 0.756 2.374 2.031 1.00 0.00 C ATOM 262 O CYS A 22 1.251 3.035 1.117 1.00 0.00 O ATOM 263 CB CYS A 22 -0.026 0.078 1.437 1.00 0.00 C ATOM 264 SG CYS A 22 -1.386 -1.140 1.489 1.00 0.00 S ATOM 0 H CYS A 22 -0.830 2.113 -0.177 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.051 1.476 2.706 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.412 0.079 0.439 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.757 -0.234 2.129 1.00 0.00 H new ATOM 269 N THR A 23 1.234 2.380 3.267 1.00 0.00 N ATOM 270 CA THR A 23 2.392 3.170 3.640 1.00 0.00 C ATOM 271 C THR A 23 3.404 2.316 4.397 1.00 0.00 C ATOM 272 O THR A 23 3.051 1.316 5.019 1.00 0.00 O ATOM 273 CB THR A 23 1.998 4.386 4.506 1.00 0.00 C ATOM 274 OG1 THR A 23 1.033 3.993 5.490 1.00 0.00 O ATOM 275 CG2 THR A 23 1.430 5.506 3.651 1.00 0.00 C ATOM 0 H THR A 23 0.831 1.840 4.033 1.00 0.00 H new ATOM 0 HA THR A 23 2.842 3.536 2.717 1.00 0.00 H new ATOM 0 HB THR A 23 2.896 4.754 5.002 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.139 4.269 5.199 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.161 6.349 4.287 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.178 5.824 2.924 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.543 5.150 3.127 1.00 0.00 H new ATOM 283 N ARG A 24 4.661 2.706 4.336 1.00 0.00 N ATOM 284 CA ARG A 24 5.720 1.985 5.008 1.00 0.00 C ATOM 285 C ARG A 24 6.723 2.981 5.568 1.00 0.00 C ATOM 286 O ARG A 24 7.245 3.816 4.835 1.00 0.00 O ATOM 287 CB ARG A 24 6.407 1.023 4.030 1.00 0.00 C ATOM 288 CG ARG A 24 7.279 -0.026 4.697 1.00 0.00 C ATOM 289 CD ARG A 24 6.463 -0.897 5.636 1.00 0.00 C ATOM 290 NE ARG A 24 7.111 -2.177 5.922 1.00 0.00 N ATOM 291 CZ ARG A 24 8.226 -2.330 6.641 1.00 0.00 C ATOM 292 NH1 ARG A 24 8.848 -1.274 7.163 1.00 0.00 N ATOM 293 NH2 ARG A 24 8.710 -3.550 6.847 1.00 0.00 N ATOM 0 H ARG A 24 4.975 3.528 3.821 1.00 0.00 H new ATOM 0 HA ARG A 24 5.302 1.398 5.826 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.644 0.520 3.436 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.019 1.602 3.338 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.751 -0.648 3.937 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.080 0.462 5.252 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.297 -0.361 6.571 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.483 -1.081 5.196 1.00 0.00 H new ATOM 0 HE ARG A 24 6.677 -3.019 5.543 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.473 -0.337 7.015 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.699 -1.403 7.711 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.230 -4.361 6.457 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.561 -3.675 7.395 1.00 0.00 H new ATOM 307 N ASN A 25 6.966 2.896 6.873 1.00 0.00 N ATOM 308 CA ASN A 25 7.898 3.796 7.561 1.00 0.00 C ATOM 309 C ASN A 25 7.489 5.259 7.361 1.00 0.00 C ATOM 310 O ASN A 25 8.329 6.137 7.184 1.00 0.00 O ATOM 311 CB ASN A 25 9.333 3.567 7.065 1.00 0.00 C ATOM 312 CG ASN A 25 10.377 4.122 8.017 1.00 0.00 C ATOM 313 OD1 ASN A 25 10.483 3.681 9.158 1.00 0.00 O ATOM 314 ND2 ASN A 25 11.151 5.090 7.554 1.00 0.00 N ATOM 0 H ASN A 25 6.527 2.207 7.484 1.00 0.00 H new ATOM 0 HA ASN A 25 7.861 3.574 8.627 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.501 2.498 6.931 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.454 4.034 6.087 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.869 5.499 8.152 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.030 5.427 6.599 1.00 0.00 H new ATOM 321 N GLY A 26 6.183 5.505 7.392 1.00 0.00 N ATOM 322 CA GLY A 26 5.663 6.851 7.219 1.00 0.00 C ATOM 323 C GLY A 26 5.790 7.367 5.796 1.00 0.00 C ATOM 324 O GLY A 26 5.679 8.567 5.555 1.00 0.00 O ATOM 0 H GLY A 26 5.470 4.790 7.535 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.613 6.868 7.512 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.192 7.526 7.891 1.00 0.00 H new ATOM 328 N LEU A 27 6.011 6.464 4.849 1.00 0.00 N ATOM 329 CA LEU A 27 6.140 6.843 3.449 1.00 0.00 C ATOM 330 C LEU A 27 5.171 6.030 2.606 1.00 0.00 C ATOM 331 O LEU A 27 5.101 4.813 2.744 1.00 0.00 O ATOM 332 CB LEU A 27 7.575 6.617 2.961 1.00 0.00 C ATOM 333 CG LEU A 27 8.648 7.447 3.671 1.00 0.00 C ATOM 334 CD1 LEU A 27 10.034 7.037 3.200 1.00 0.00 C ATOM 335 CD2 LEU A 27 8.422 8.932 3.430 1.00 0.00 C ATOM 0 H LEU A 27 6.105 5.464 5.026 1.00 0.00 H new ATOM 0 HA LEU A 27 5.904 7.902 3.350 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.819 5.561 3.079 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.617 6.836 1.894 1.00 0.00 H new ATOM 0 HG LEU A 27 8.576 7.258 4.742 1.00 0.00 H new ATOM 0 HD11 LEU A 27 10.785 7.636 3.714 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.197 5.982 3.422 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.115 7.198 2.125 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.194 9.505 3.942 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.467 9.138 2.361 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.443 9.218 3.814 1.00 0.00 H new ATOM 347 N PRO A 28 4.399 6.683 1.730 1.00 0.00 N ATOM 348 CA PRO A 28 3.432 5.992 0.882 1.00 0.00 C ATOM 349 C PRO A 28 4.100 5.024 -0.080 1.00 0.00 C ATOM 350 O PRO A 28 5.159 5.309 -0.641 1.00 0.00 O ATOM 351 CB PRO A 28 2.733 7.102 0.102 1.00 0.00 C ATOM 352 CG PRO A 28 3.099 8.378 0.791 1.00 0.00 C ATOM 353 CD PRO A 28 4.403 8.133 1.502 1.00 0.00 C ATOM 0 HA PRO A 28 2.747 5.392 1.481 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.058 7.113 -0.939 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.653 6.956 0.098 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.198 9.191 0.071 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.323 8.671 1.498 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.255 8.442 0.897 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.460 8.687 2.439 1.00 0.00 H new ATOM 361 N VAL A 29 3.468 3.885 -0.268 1.00 0.00 N ATOM 362 CA VAL A 29 3.980 2.865 -1.162 1.00 0.00 C ATOM 363 C VAL A 29 3.226 2.913 -2.487 1.00 0.00 C ATOM 364 O VAL A 29 2.004 2.767 -2.522 1.00 0.00 O ATOM 365 CB VAL A 29 3.878 1.452 -0.535 1.00 0.00 C ATOM 366 CG1 VAL A 29 4.552 0.421 -1.431 1.00 0.00 C ATOM 367 CG2 VAL A 29 4.508 1.439 0.850 1.00 0.00 C ATOM 0 H VAL A 29 2.591 3.640 0.191 1.00 0.00 H new ATOM 0 HA VAL A 29 5.036 3.070 -1.339 1.00 0.00 H new ATOM 0 HB VAL A 29 2.823 1.193 -0.440 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.471 -0.566 -0.975 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.064 0.412 -2.406 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.604 0.678 -1.554 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.428 0.439 1.277 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.559 1.718 0.774 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.989 2.150 1.493 1.00 0.00 H new