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= 1.03 USER MOD Set 1.2: A 23 THR OG1 : rot -108:sc= 1.25 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= 1.14 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0869 X(o=-0.087,f=-0.099) USER MOD ----------------------------------------------------------------- ATOM 18 N GLU A 3 0.717 -0.246 -4.107 1.00 0.00 N ATOM 19 CA GLU A 3 0.073 -0.907 -2.982 1.00 0.00 C ATOM 20 C GLU A 3 -1.188 -0.182 -2.564 1.00 0.00 C ATOM 21 O GLU A 3 -1.157 1.004 -2.211 1.00 0.00 O ATOM 22 CB GLU A 3 1.015 -0.986 -1.789 1.00 0.00 C ATOM 23 CG GLU A 3 1.957 -2.161 -1.841 1.00 0.00 C ATOM 24 CD GLU A 3 1.467 -3.332 -1.016 1.00 0.00 C ATOM 25 OE1 GLU A 3 0.382 -3.868 -1.308 1.00 0.00 O ATOM 26 OE2 GLU A 3 2.167 -3.716 -0.057 1.00 0.00 O ATOM 0 HA GLU A 3 -0.188 -1.913 -3.310 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.597 -0.066 -1.735 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.425 -1.044 -0.874 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.082 -2.477 -2.877 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.938 -1.852 -1.481 1.00 0.00 H new ATOM 33 N THR A 4 -2.290 -0.905 -2.567 1.00 0.00 N ATOM 34 CA THR A 4 -3.554 -0.345 -2.155 1.00 0.00 C ATOM 35 C THR A 4 -4.064 -1.065 -0.927 1.00 0.00 C ATOM 36 O THR A 4 -3.834 -2.257 -0.750 1.00 0.00 O ATOM 37 CB THR A 4 -4.623 -0.402 -3.256 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.733 -1.733 -3.777 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.303 0.569 -4.383 1.00 0.00 C ATOM 0 H THR A 4 -2.332 -1.884 -2.852 1.00 0.00 H new ATOM 0 HA THR A 4 -3.371 0.706 -1.933 1.00 0.00 H new ATOM 0 HB THR A 4 -5.575 -0.111 -2.812 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.419 -1.755 -4.476 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.077 0.507 -5.148 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.264 1.584 -3.988 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.338 0.313 -4.821 1.00 0.00 H new ATOM 47 N CYS A 5 -4.758 -0.338 -0.083 1.00 0.00 N ATOM 48 CA CYS A 5 -5.299 -0.912 1.136 1.00 0.00 C ATOM 49 C CYS A 5 -6.814 -0.839 1.112 1.00 0.00 C ATOM 50 O CYS A 5 -7.451 -0.554 2.117 1.00 0.00 O ATOM 51 CB CYS A 5 -4.743 -0.189 2.371 1.00 0.00 C ATOM 52 SG CYS A 5 -5.036 -1.072 3.941 1.00 0.00 S ATOM 0 H CYS A 5 -4.964 0.652 -0.214 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.997 -1.958 1.194 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.670 -0.044 2.242 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.194 0.802 2.433 1.00 0.00 H new ATOM 57 N VAL A 6 -7.384 -1.104 -0.053 1.00 0.00 N ATOM 58 CA VAL A 6 -8.832 -1.070 -0.221 1.00 0.00 C ATOM 59 C VAL A 6 -9.491 -2.148 0.632 1.00 0.00 C ATOM 60 O VAL A 6 -10.510 -1.909 1.279 1.00 0.00 O ATOM 61 CB VAL A 6 -9.240 -1.259 -1.698 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.741 -1.077 -1.874 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.474 -0.295 -2.593 1.00 0.00 C ATOM 0 H VAL A 6 -6.867 -1.346 -0.898 1.00 0.00 H new ATOM 0 HA VAL A 6 -9.174 -0.087 0.104 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.986 -2.277 -1.992 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -11.004 -1.215 -2.923 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.270 -1.812 -1.268 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -11.025 -0.073 -1.558 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.775 -0.444 -3.630 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.693 0.730 -2.295 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.404 -0.480 -2.496 1.00 0.00 H new ATOM 73 N GLY A 7 -8.887 -3.331 0.635 1.00 0.00 N ATOM 74 CA GLY A 7 -9.409 -4.437 1.416 1.00 0.00 C ATOM 75 C GLY A 7 -8.787 -4.515 2.791 1.00 0.00 C ATOM 76 O GLY A 7 -9.009 -5.470 3.532 1.00 0.00 O ATOM 0 H GLY A 7 -8.041 -3.544 0.107 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.489 -4.331 1.514 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.228 -5.371 0.885 1.00 0.00 H new ATOM 80 N GLY A 8 -8.013 -3.502 3.119 1.00 0.00 N ATOM 81 CA GLY A 8 -7.349 -3.441 4.410 1.00 0.00 C ATOM 82 C GLY A 8 -6.209 -4.430 4.530 1.00 0.00 C ATOM 83 O GLY A 8 -5.914 -4.927 5.616 1.00 0.00 O ATOM 0 H GLY A 8 -7.826 -2.706 2.509 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.968 -2.433 4.570 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.077 -3.635 5.198 1.00 0.00 H new ATOM 87 N THR A 9 -5.574 -4.708 3.408 1.00 0.00 N ATOM 88 CA THR A 9 -4.456 -5.643 3.359 1.00 0.00 C ATOM 89 C THR A 9 -3.418 -5.196 2.336 1.00 0.00 C ATOM 90 O THR A 9 -3.772 -4.693 1.269 1.00 0.00 O ATOM 91 CB THR A 9 -4.926 -7.064 2.984 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.768 -7.007 1.824 1.00 0.00 O ATOM 93 CG2 THR A 9 -5.673 -7.730 4.131 1.00 0.00 C ATOM 0 H THR A 9 -5.814 -4.297 2.506 1.00 0.00 H new ATOM 0 HA THR A 9 -4.014 -5.658 4.355 1.00 0.00 H new ATOM 0 HB THR A 9 -4.041 -7.663 2.769 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.062 -7.912 1.589 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.988 -8.729 3.829 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.017 -7.803 4.998 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.550 -7.135 4.388 1.00 0.00 H new ATOM 101 N CYS A 10 -2.148 -5.403 2.658 1.00 0.00 N ATOM 102 CA CYS A 10 -1.054 -5.042 1.761 1.00 0.00 C ATOM 103 C CYS A 10 -0.176 -6.249 1.502 1.00 0.00 C ATOM 104 O CYS A 10 -0.243 -7.249 2.221 1.00 0.00 O ATOM 105 CB CYS A 10 -0.191 -3.927 2.345 1.00 0.00 C ATOM 106 SG CYS A 10 -1.126 -2.515 3.016 1.00 0.00 S ATOM 0 H CYS A 10 -1.847 -5.821 3.538 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.500 -4.689 0.831 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.430 -4.344 3.138 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.483 -3.564 1.569 1.00 0.00 H new ATOM 111 N ASN A 11 0.653 -6.136 0.487 1.00 0.00 N ATOM 112 CA ASN A 11 1.580 -7.195 0.118 1.00 0.00 C ATOM 113 C ASN A 11 2.873 -7.047 0.910 1.00 0.00 C ATOM 114 O ASN A 11 3.524 -8.030 1.267 1.00 0.00 O ATOM 115 CB ASN A 11 1.872 -7.142 -1.386 1.00 0.00 C ATOM 116 CG ASN A 11 2.889 -8.177 -1.828 1.00 0.00 C ATOM 117 OD1 ASN A 11 2.654 -9.380 -1.736 1.00 0.00 O ATOM 118 ND2 ASN A 11 4.030 -7.713 -2.316 1.00 0.00 N ATOM 0 H ASN A 11 0.707 -5.310 -0.108 1.00 0.00 H new ATOM 0 HA ASN A 11 1.129 -8.160 0.351 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.944 -7.294 -1.937 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.237 -6.148 -1.645 1.00 0.00 H new ATOM 0 HD21 ASN A 11 4.751 -8.362 -2.632 1.00 0.00 H new ATOM 0 HD22 ASN A 11 4.187 -6.707 -2.376 1.00 0.00 H new ATOM 125 N THR A 12 3.234 -5.801 1.173 1.00 0.00 N ATOM 126 CA THR A 12 4.447 -5.489 1.912 1.00 0.00 C ATOM 127 C THR A 12 4.314 -5.883 3.384 1.00 0.00 C ATOM 128 O THR A 12 3.374 -5.469 4.067 1.00 0.00 O ATOM 129 CB THR A 12 4.772 -3.986 1.812 1.00 0.00 C ATOM 130 OG1 THR A 12 4.722 -3.568 0.444 1.00 0.00 O ATOM 131 CG2 THR A 12 6.151 -3.684 2.382 1.00 0.00 C ATOM 0 H THR A 12 2.699 -4.983 0.883 1.00 0.00 H new ATOM 0 HA THR A 12 5.259 -6.064 1.467 1.00 0.00 H new ATOM 0 HB THR A 12 4.029 -3.440 2.393 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.791 -3.398 0.188 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.353 -2.616 2.298 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.184 -3.978 3.431 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.905 -4.241 1.825 1.00 0.00 H new ATOM 139 N PRO A 13 5.256 -6.689 3.897 1.00 0.00 N ATOM 140 CA PRO A 13 5.237 -7.130 5.290 1.00 0.00 C ATOM 141 C PRO A 13 5.445 -5.969 6.256 1.00 0.00 C ATOM 142 O PRO A 13 6.379 -5.171 6.111 1.00 0.00 O ATOM 143 CB PRO A 13 6.399 -8.119 5.382 1.00 0.00 C ATOM 144 CG PRO A 13 7.296 -7.766 4.250 1.00 0.00 C ATOM 145 CD PRO A 13 6.408 -7.236 3.159 1.00 0.00 C ATOM 0 HA PRO A 13 4.278 -7.569 5.564 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.916 -8.032 6.337 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.049 -9.148 5.302 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.029 -7.018 4.553 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.853 -8.638 3.909 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.909 -6.469 2.569 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.106 -8.023 2.468 1.00 0.00 H new ATOM 153 N GLY A 14 4.565 -5.886 7.238 1.00 0.00 N ATOM 154 CA GLY A 14 4.640 -4.827 8.227 1.00 0.00 C ATOM 155 C GLY A 14 4.331 -3.465 7.637 1.00 0.00 C ATOM 156 O GLY A 14 4.949 -2.465 8.002 1.00 0.00 O ATOM 0 H GLY A 14 3.792 -6.538 7.371 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.940 -5.038 9.035 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.638 -4.813 8.665 1.00 0.00 H new ATOM 160 N ALA A 15 3.373 -3.427 6.721 1.00 0.00 N ATOM 161 CA ALA A 15 2.978 -2.184 6.082 1.00 0.00 C ATOM 162 C ALA A 15 1.786 -1.565 6.799 1.00 0.00 C ATOM 163 O ALA A 15 0.901 -2.272 7.280 1.00 0.00 O ATOM 164 CB ALA A 15 2.652 -2.414 4.614 1.00 0.00 C ATOM 0 H ALA A 15 2.855 -4.247 6.405 1.00 0.00 H new ATOM 0 HA ALA A 15 3.816 -1.490 6.145 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.358 -1.470 4.154 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.531 -2.808 4.104 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.833 -3.128 4.531 1.00 0.00 H new ATOM 170 N THR A 16 1.766 -0.247 6.851 1.00 0.00 N ATOM 171 CA THR A 16 0.687 0.484 7.480 1.00 0.00 C ATOM 172 C THR A 16 -0.405 0.764 6.453 1.00 0.00 C ATOM 173 O THR A 16 -0.127 0.915 5.261 1.00 0.00 O ATOM 174 CB THR A 16 1.190 1.814 8.064 1.00 0.00 C ATOM 175 OG1 THR A 16 2.543 1.658 8.516 1.00 0.00 O ATOM 176 CG2 THR A 16 0.315 2.264 9.226 1.00 0.00 C ATOM 0 H THR A 16 2.498 0.345 6.458 1.00 0.00 H new ATOM 0 HA THR A 16 0.289 -0.123 8.293 1.00 0.00 H new ATOM 0 HB THR A 16 1.144 2.573 7.283 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.864 2.507 8.887 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.692 3.207 9.621 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.709 2.400 8.879 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.335 1.508 10.011 1.00 0.00 H new ATOM 184 N CYS A 17 -1.639 0.823 6.908 1.00 0.00 N ATOM 185 CA CYS A 17 -2.755 1.072 6.013 1.00 0.00 C ATOM 186 C CYS A 17 -3.094 2.555 5.950 1.00 0.00 C ATOM 187 O CYS A 17 -3.187 3.233 6.974 1.00 0.00 O ATOM 188 CB CYS A 17 -3.983 0.271 6.448 1.00 0.00 C ATOM 189 SG CYS A 17 -5.393 0.395 5.298 1.00 0.00 S ATOM 0 H CYS A 17 -1.896 0.703 7.888 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.457 0.749 5.016 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.703 -0.777 6.552 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.299 0.615 7.433 1.00 0.00 H new ATOM 194 N SER A 18 -3.288 3.041 4.739 1.00 0.00 N ATOM 195 CA SER A 18 -3.634 4.427 4.489 1.00 0.00 C ATOM 196 C SER A 18 -4.666 4.464 3.382 1.00 0.00 C ATOM 197 O SER A 18 -4.407 4.985 2.303 1.00 0.00 O ATOM 198 CB SER A 18 -2.384 5.222 4.106 1.00 0.00 C ATOM 199 OG SER A 18 -1.411 5.155 5.137 1.00 0.00 O ATOM 0 H SER A 18 -3.209 2.478 3.892 1.00 0.00 H new ATOM 0 HA SER A 18 -4.049 4.884 5.387 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.967 4.828 3.179 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.652 6.262 3.919 1.00 0.00 H new ATOM 0 HG SER A 18 -0.875 5.975 5.135 1.00 0.00 H new ATOM 205 N TRP A 19 -5.815 3.840 3.666 1.00 0.00 N ATOM 206 CA TRP A 19 -6.923 3.710 2.720 1.00 0.00 C ATOM 207 C TRP A 19 -7.025 4.904 1.772 1.00 0.00 C ATOM 208 O TRP A 19 -7.075 6.055 2.205 1.00 0.00 O ATOM 209 CB TRP A 19 -8.247 3.541 3.472 1.00 0.00 C ATOM 210 CG TRP A 19 -9.274 2.773 2.691 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.488 1.428 2.733 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.205 3.297 1.736 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.495 1.081 1.866 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.954 2.211 1.245 1.00 0.00 C ATOM 215 CE3 TRP A 19 -10.480 4.577 1.252 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.957 2.367 0.294 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.477 4.733 0.308 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.206 3.633 -0.163 1.00 0.00 C ATOM 0 H TRP A 19 -6.001 3.407 4.571 1.00 0.00 H new ATOM 0 HA TRP A 19 -6.721 2.824 2.117 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.059 3.029 4.416 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -8.647 4.525 3.717 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.944 0.735 3.358 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.844 0.135 1.710 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -9.923 5.431 1.609 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -12.519 1.520 -0.071 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -11.698 5.719 -0.073 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.979 3.787 -0.901 1.00 0.00 H new ATOM 229 N PRO A 20 -7.043 4.635 0.457 1.00 0.00 N ATOM 230 CA PRO A 20 -6.987 3.286 -0.093 1.00 0.00 C ATOM 231 C PRO A 20 -5.591 2.853 -0.551 1.00 0.00 C ATOM 232 O PRO A 20 -5.460 2.104 -1.516 1.00 0.00 O ATOM 233 CB PRO A 20 -7.900 3.432 -1.295 1.00 0.00 C ATOM 234 CG PRO A 20 -7.661 4.827 -1.791 1.00 0.00 C ATOM 235 CD PRO A 20 -7.141 5.631 -0.616 1.00 0.00 C ATOM 0 HA PRO A 20 -7.265 2.528 0.640 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.665 2.694 -2.062 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.944 3.284 -1.019 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.940 4.828 -2.608 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.582 5.262 -2.179 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.174 6.083 -0.835 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.820 6.442 -0.352 1.00 0.00 H new ATOM 243 N VAL A 21 -4.556 3.308 0.135 1.00 0.00 N ATOM 244 CA VAL A 21 -3.181 2.946 -0.239 1.00 0.00 C ATOM 245 C VAL A 21 -2.376 2.448 0.953 1.00 0.00 C ATOM 246 O VAL A 21 -2.760 2.651 2.097 1.00 0.00 O ATOM 247 CB VAL A 21 -2.421 4.123 -0.889 1.00 0.00 C ATOM 248 CG1 VAL A 21 -2.879 4.335 -2.324 1.00 0.00 C ATOM 249 CG2 VAL A 21 -2.591 5.404 -0.084 1.00 0.00 C ATOM 0 H VAL A 21 -4.630 3.922 0.946 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.282 2.141 -0.967 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.362 3.867 -0.896 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.330 5.169 -2.762 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.689 3.432 -2.904 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.946 4.557 -2.336 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.044 6.213 -0.568 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.649 5.662 -0.030 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.202 5.255 0.923 1.00 0.00 H new ATOM 259 N CYS A 22 -1.262 1.780 0.687 1.00 0.00 N ATOM 260 CA CYS A 22 -0.426 1.268 1.761 1.00 0.00 C ATOM 261 C CYS A 22 0.796 2.149 1.967 1.00 0.00 C ATOM 262 O CYS A 22 1.340 2.705 1.012 1.00 0.00 O ATOM 263 CB CYS A 22 0.001 -0.156 1.458 1.00 0.00 C ATOM 264 SG CYS A 22 -1.391 -1.329 1.392 1.00 0.00 S ATOM 0 H CYS A 22 -0.920 1.582 -0.253 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.011 1.276 2.681 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.528 -0.174 0.504 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.708 -0.485 2.219 1.00 0.00 H new ATOM 269 N THR A 23 1.227 2.272 3.211 1.00 0.00 N ATOM 270 CA THR A 23 2.390 3.075 3.544 1.00 0.00 C ATOM 271 C THR A 23 3.306 2.305 4.482 1.00 0.00 C ATOM 272 O THR A 23 2.902 1.312 5.075 1.00 0.00 O ATOM 273 CB THR A 23 1.997 4.411 4.210 1.00 0.00 C ATOM 274 OG1 THR A 23 1.104 4.168 5.305 1.00 0.00 O ATOM 275 CG2 THR A 23 1.338 5.354 3.214 1.00 0.00 C ATOM 0 H THR A 23 0.784 1.822 4.012 1.00 0.00 H new ATOM 0 HA THR A 23 2.907 3.296 2.610 1.00 0.00 H new ATOM 0 HB THR A 23 2.908 4.883 4.576 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.202 4.465 5.064 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.074 6.285 3.715 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.031 5.564 2.399 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.437 4.889 2.814 1.00 0.00 H new ATOM 283 N ARG A 24 4.535 2.757 4.614 1.00 0.00 N ATOM 284 CA ARG A 24 5.491 2.110 5.486 1.00 0.00 C ATOM 285 C ARG A 24 6.476 3.147 5.996 1.00 0.00 C ATOM 286 O ARG A 24 7.107 3.847 5.207 1.00 0.00 O ATOM 287 CB ARG A 24 6.219 0.989 4.741 1.00 0.00 C ATOM 288 CG ARG A 24 6.706 -0.126 5.650 1.00 0.00 C ATOM 289 CD ARG A 24 7.277 -1.286 4.846 1.00 0.00 C ATOM 290 NE ARG A 24 7.497 -2.479 5.666 1.00 0.00 N ATOM 291 CZ ARG A 24 8.439 -2.594 6.606 1.00 0.00 C ATOM 292 NH1 ARG A 24 9.296 -1.601 6.829 1.00 0.00 N ATOM 293 NH2 ARG A 24 8.528 -3.716 7.311 1.00 0.00 N ATOM 0 H ARG A 24 4.897 3.576 4.125 1.00 0.00 H new ATOM 0 HA ARG A 24 4.970 1.663 6.333 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.550 0.569 3.990 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.071 1.411 4.208 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.468 0.260 6.327 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.881 -0.480 6.268 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.596 -1.529 4.031 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.220 -0.981 4.393 1.00 0.00 H new ATOM 0 HE ARG A 24 6.886 -3.281 5.508 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.237 -0.743 6.280 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.012 -1.697 7.549 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.879 -4.483 7.133 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.245 -3.811 8.030 1.00 0.00 H new ATOM 307 N ASN A 25 6.577 3.255 7.316 1.00 0.00 N ATOM 308 CA ASN A 25 7.468 4.223 7.962 1.00 0.00 C ATOM 309 C ASN A 25 7.115 5.651 7.536 1.00 0.00 C ATOM 310 O ASN A 25 7.980 6.511 7.402 1.00 0.00 O ATOM 311 CB ASN A 25 8.936 3.911 7.633 1.00 0.00 C ATOM 312 CG ASN A 25 9.907 4.592 8.581 1.00 0.00 C ATOM 313 OD1 ASN A 25 9.910 4.322 9.779 1.00 0.00 O ATOM 314 ND2 ASN A 25 10.735 5.478 8.051 1.00 0.00 N ATOM 0 H ASN A 25 6.048 2.678 7.970 1.00 0.00 H new ATOM 0 HA ASN A 25 7.333 4.143 9.041 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.092 2.833 7.673 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.150 4.226 6.612 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.408 5.965 8.643 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.700 5.674 7.051 1.00 0.00 H new ATOM 321 N GLY A 26 5.823 5.890 7.331 1.00 0.00 N ATOM 322 CA GLY A 26 5.353 7.207 6.932 1.00 0.00 C ATOM 323 C GLY A 26 5.565 7.508 5.456 1.00 0.00 C ATOM 324 O GLY A 26 5.359 8.638 5.017 1.00 0.00 O ATOM 0 H GLY A 26 5.088 5.190 7.435 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.291 7.290 7.162 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.867 7.962 7.526 1.00 0.00 H new ATOM 328 N LEU A 27 5.957 6.503 4.684 1.00 0.00 N ATOM 329 CA LEU A 27 6.173 6.680 3.251 1.00 0.00 C ATOM 330 C LEU A 27 5.259 5.750 2.471 1.00 0.00 C ATOM 331 O LEU A 27 5.189 4.561 2.765 1.00 0.00 O ATOM 332 CB LEU A 27 7.637 6.410 2.867 1.00 0.00 C ATOM 333 CG LEU A 27 8.624 7.565 3.098 1.00 0.00 C ATOM 334 CD1 LEU A 27 8.095 8.855 2.489 1.00 0.00 C ATOM 335 CD2 LEU A 27 8.921 7.750 4.578 1.00 0.00 C ATOM 0 H LEU A 27 6.132 5.557 5.024 1.00 0.00 H new ATOM 0 HA LEU A 27 5.942 7.716 3.002 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.985 5.544 3.431 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.670 6.137 1.812 1.00 0.00 H new ATOM 0 HG LEU A 27 9.559 7.308 2.601 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.809 9.660 2.664 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.956 8.721 1.416 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.141 9.110 2.950 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.622 8.574 4.708 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.996 7.973 5.110 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.358 6.835 4.978 1.00 0.00 H new ATOM 347 N PRO A 28 4.541 6.272 1.470 1.00 0.00 N ATOM 348 CA PRO A 28 3.632 5.466 0.660 1.00 0.00 C ATOM 349 C PRO A 28 4.363 4.394 -0.131 1.00 0.00 C ATOM 350 O PRO A 28 5.460 4.617 -0.646 1.00 0.00 O ATOM 351 CB PRO A 28 2.975 6.462 -0.293 1.00 0.00 C ATOM 352 CG PRO A 28 3.293 7.818 0.249 1.00 0.00 C ATOM 353 CD PRO A 28 4.556 7.679 1.053 1.00 0.00 C ATOM 0 HA PRO A 28 2.916 4.935 1.287 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.360 6.346 -1.306 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.898 6.304 -0.342 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.427 8.536 -0.560 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.477 8.187 0.871 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.439 7.912 0.458 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.563 8.352 1.910 1.00 0.00 H new ATOM 361 N VAL A 29 3.743 3.235 -0.227 1.00 0.00 N ATOM 362 CA VAL A 29 4.316 2.120 -0.958 1.00 0.00 C ATOM 363 C VAL A 29 3.805 2.125 -2.394 1.00 0.00 C ATOM 364 O VAL A 29 2.598 2.200 -2.637 1.00 0.00 O ATOM 365 CB VAL A 29 4.000 0.766 -0.278 1.00 0.00 C ATOM 366 CG1 VAL A 29 4.726 -0.367 -0.987 1.00 0.00 C ATOM 367 CG2 VAL A 29 4.387 0.804 1.193 1.00 0.00 C ATOM 0 H VAL A 29 2.835 3.039 0.195 1.00 0.00 H new ATOM 0 HA VAL A 29 5.399 2.240 -0.959 1.00 0.00 H new ATOM 0 HB VAL A 29 2.927 0.588 -0.348 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.493 -1.312 -0.496 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.405 -0.410 -2.028 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.801 -0.192 -0.946 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.158 -0.156 1.655 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.455 1.004 1.283 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.826 1.592 1.696 1.00 0.00 H new