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 -136:sc= 1.13 USER MOD Set 1.2: A 23 THR OG1 : rot -83:sc= 1.19 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= 0.574 K(o=0.57,f=0) USER MOD Single : A 12 THR OG1 : rot 93:sc= 1.22 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.136 X(o=-0.14,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 18 N GLU A 3 1.045 -0.449 -3.736 1.00 0.00 N ATOM 19 CA GLU A 3 0.425 -1.096 -2.593 1.00 0.00 C ATOM 20 C GLU A 3 -0.825 -0.342 -2.160 1.00 0.00 C ATOM 21 O GLU A 3 -0.754 0.793 -1.663 1.00 0.00 O ATOM 22 CB GLU A 3 1.406 -1.185 -1.428 1.00 0.00 C ATOM 23 CG GLU A 3 0.978 -2.161 -0.353 1.00 0.00 C ATOM 24 CD GLU A 3 0.953 -3.592 -0.837 1.00 0.00 C ATOM 25 OE1 GLU A 3 2.034 -4.165 -1.059 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.148 -4.155 -0.981 1.00 0.00 O ATOM 0 HA GLU A 3 0.140 -2.105 -2.891 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.384 -1.481 -1.808 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.522 -0.196 -0.985 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.658 -2.081 0.495 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.014 -1.887 0.006 1.00 0.00 H new ATOM 33 N THR A 4 -1.965 -0.982 -2.335 1.00 0.00 N ATOM 34 CA THR A 4 -3.225 -0.391 -1.956 1.00 0.00 C ATOM 35 C THR A 4 -3.832 -1.136 -0.781 1.00 0.00 C ATOM 36 O THR A 4 -3.578 -2.322 -0.585 1.00 0.00 O ATOM 37 CB THR A 4 -4.225 -0.362 -3.122 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.288 -1.646 -3.754 1.00 0.00 O ATOM 39 CG2 THR A 4 -3.839 0.697 -4.145 1.00 0.00 C ATOM 0 H THR A 4 -2.040 -1.915 -2.739 1.00 0.00 H new ATOM 0 HA THR A 4 -3.018 0.639 -1.667 1.00 0.00 H new ATOM 0 HB THR A 4 -5.206 -0.112 -2.718 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.930 -1.615 -4.494 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.563 0.697 -4.960 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.830 1.677 -3.668 1.00 0.00 H new ATOM 0 HG23 THR A 4 -2.848 0.477 -4.541 1.00 0.00 H new ATOM 47 N CYS A 5 -4.634 -0.439 0.001 1.00 0.00 N ATOM 48 CA CYS A 5 -5.265 -1.049 1.160 1.00 0.00 C ATOM 49 C CYS A 5 -6.772 -1.070 0.988 1.00 0.00 C ATOM 50 O CYS A 5 -7.524 -0.883 1.936 1.00 0.00 O ATOM 51 CB CYS A 5 -4.877 -0.299 2.441 1.00 0.00 C ATOM 52 SG CYS A 5 -5.383 -1.132 3.983 1.00 0.00 S ATOM 0 H CYS A 5 -4.864 0.544 -0.142 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.913 -2.077 1.247 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.796 -0.162 2.454 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.324 0.695 2.415 1.00 0.00 H new ATOM 57 N VAL A 6 -7.209 -1.311 -0.236 1.00 0.00 N ATOM 58 CA VAL A 6 -8.634 -1.367 -0.534 1.00 0.00 C ATOM 59 C VAL A 6 -9.274 -2.545 0.194 1.00 0.00 C ATOM 60 O VAL A 6 -10.390 -2.446 0.699 1.00 0.00 O ATOM 61 CB VAL A 6 -8.900 -1.487 -2.050 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.387 -1.371 -2.351 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.113 -0.433 -2.817 1.00 0.00 C ATOM 0 H VAL A 6 -6.601 -1.471 -1.039 1.00 0.00 H new ATOM 0 HA VAL A 6 -9.078 -0.434 -0.189 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.565 -2.472 -2.376 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.549 -1.459 -3.425 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.925 -2.167 -1.837 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.754 -0.404 -2.007 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.314 -0.534 -3.884 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.414 0.560 -2.483 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.047 -0.570 -2.634 1.00 0.00 H new ATOM 73 N GLY A 7 -8.542 -3.653 0.252 1.00 0.00 N ATOM 74 CA GLY A 7 -9.032 -4.842 0.927 1.00 0.00 C ATOM 75 C GLY A 7 -8.782 -4.817 2.419 1.00 0.00 C ATOM 76 O GLY A 7 -9.099 -5.766 3.129 1.00 0.00 O ATOM 0 H GLY A 7 -7.613 -3.749 -0.159 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.102 -4.942 0.745 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.552 -5.721 0.498 1.00 0.00 H new ATOM 80 N GLY A 8 -8.216 -3.721 2.881 1.00 0.00 N ATOM 81 CA GLY A 8 -7.925 -3.558 4.296 1.00 0.00 C ATOM 82 C GLY A 8 -6.614 -4.199 4.714 1.00 0.00 C ATOM 83 O GLY A 8 -6.259 -4.182 5.892 1.00 0.00 O ATOM 0 H GLY A 8 -7.947 -2.928 2.299 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.894 -2.495 4.534 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.737 -3.992 4.880 1.00 0.00 H new ATOM 87 N THR A 9 -5.891 -4.755 3.752 1.00 0.00 N ATOM 88 CA THR A 9 -4.611 -5.399 4.024 1.00 0.00 C ATOM 89 C THR A 9 -3.649 -5.208 2.857 1.00 0.00 C ATOM 90 O THR A 9 -4.063 -5.245 1.696 1.00 0.00 O ATOM 91 CB THR A 9 -4.776 -6.913 4.279 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.640 -7.485 3.289 1.00 0.00 O ATOM 93 CG2 THR A 9 -5.332 -7.189 5.670 1.00 0.00 C ATOM 0 H THR A 9 -6.170 -4.774 2.771 1.00 0.00 H new ATOM 0 HA THR A 9 -4.208 -4.928 4.921 1.00 0.00 H new ATOM 0 HB THR A 9 -3.789 -7.372 4.213 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.738 -8.446 3.456 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.435 -8.265 5.814 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.652 -6.786 6.420 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.308 -6.714 5.773 1.00 0.00 H new ATOM 101 N CYS A 10 -2.375 -5.015 3.170 1.00 0.00 N ATOM 102 CA CYS A 10 -1.354 -4.830 2.145 1.00 0.00 C ATOM 103 C CYS A 10 -0.573 -6.116 1.931 1.00 0.00 C ATOM 104 O CYS A 10 -0.544 -6.995 2.794 1.00 0.00 O ATOM 105 CB CYS A 10 -0.367 -3.728 2.523 1.00 0.00 C ATOM 106 SG CYS A 10 -1.109 -2.289 3.360 1.00 0.00 S ATOM 0 H CYS A 10 -2.022 -4.982 4.127 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.874 -4.546 1.230 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.399 -4.153 3.172 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.136 -3.385 1.619 1.00 0.00 H new ATOM 111 N ASN A 11 0.073 -6.193 0.786 1.00 0.00 N ATOM 112 CA ASN A 11 0.893 -7.338 0.424 1.00 0.00 C ATOM 113 C ASN A 11 2.283 -7.170 1.018 1.00 0.00 C ATOM 114 O ASN A 11 2.911 -8.131 1.465 1.00 0.00 O ATOM 115 CB ASN A 11 0.991 -7.455 -1.099 1.00 0.00 C ATOM 116 CG ASN A 11 -0.360 -7.638 -1.761 1.00 0.00 C ATOM 117 OD1 ASN A 11 -0.914 -8.737 -1.783 1.00 0.00 O ATOM 118 ND2 ASN A 11 -0.916 -6.552 -2.279 1.00 0.00 N ATOM 0 H ASN A 11 0.046 -5.462 0.075 1.00 0.00 H new ATOM 0 HA ASN A 11 0.435 -8.246 0.817 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.468 -6.560 -1.498 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.633 -8.298 -1.354 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.836 -6.609 -2.716 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -0.424 -5.659 -2.241 1.00 0.00 H new ATOM 125 N THR A 12 2.753 -5.928 1.009 1.00 0.00 N ATOM 126 CA THR A 12 4.066 -5.589 1.534 1.00 0.00 C ATOM 127 C THR A 12 4.136 -5.822 3.045 1.00 0.00 C ATOM 128 O THR A 12 3.312 -5.310 3.806 1.00 0.00 O ATOM 129 CB THR A 12 4.415 -4.116 1.221 1.00 0.00 C ATOM 130 OG1 THR A 12 4.466 -3.917 -0.196 1.00 0.00 O ATOM 131 CG2 THR A 12 5.751 -3.718 1.831 1.00 0.00 C ATOM 0 H THR A 12 2.235 -5.131 0.638 1.00 0.00 H new ATOM 0 HA THR A 12 4.791 -6.241 1.047 1.00 0.00 H new ATOM 0 HB THR A 12 3.636 -3.491 1.658 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.592 -3.608 -0.515 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.965 -2.676 1.591 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.707 -3.840 2.913 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.539 -4.353 1.426 1.00 0.00 H new ATOM 139 N PRO A 13 5.124 -6.611 3.494 1.00 0.00 N ATOM 140 CA PRO A 13 5.307 -6.922 4.911 1.00 0.00 C ATOM 141 C PRO A 13 5.612 -5.682 5.746 1.00 0.00 C ATOM 142 O PRO A 13 6.464 -4.861 5.385 1.00 0.00 O ATOM 143 CB PRO A 13 6.503 -7.878 4.934 1.00 0.00 C ATOM 144 CG PRO A 13 6.643 -8.370 3.535 1.00 0.00 C ATOM 145 CD PRO A 13 6.130 -7.270 2.653 1.00 0.00 C ATOM 0 HA PRO A 13 4.400 -7.347 5.342 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.408 -7.367 5.263 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.333 -8.703 5.626 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.683 -8.600 3.305 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.073 -9.287 3.386 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.925 -6.583 2.362 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.694 -7.661 1.734 1.00 0.00 H new ATOM 153 N GLY A 14 4.912 -5.567 6.864 1.00 0.00 N ATOM 154 CA GLY A 14 5.098 -4.445 7.764 1.00 0.00 C ATOM 155 C GLY A 14 4.599 -3.133 7.190 1.00 0.00 C ATOM 156 O GLY A 14 5.119 -2.067 7.519 1.00 0.00 O ATOM 0 H GLY A 14 4.209 -6.240 7.168 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.577 -4.647 8.700 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.157 -4.351 8.003 1.00 0.00 H new ATOM 160 N ALA A 15 3.584 -3.203 6.341 1.00 0.00 N ATOM 161 CA ALA A 15 3.017 -2.007 5.741 1.00 0.00 C ATOM 162 C ALA A 15 1.763 -1.578 6.488 1.00 0.00 C ATOM 163 O ALA A 15 0.910 -2.403 6.816 1.00 0.00 O ATOM 164 CB ALA A 15 2.710 -2.237 4.269 1.00 0.00 C ATOM 0 H ALA A 15 3.138 -4.074 6.053 1.00 0.00 H new ATOM 0 HA ALA A 15 3.753 -1.206 5.815 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.286 -1.329 3.840 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.629 -2.494 3.741 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.995 -3.053 4.170 1.00 0.00 H new ATOM 170 N THR A 16 1.655 -0.287 6.742 1.00 0.00 N ATOM 171 CA THR A 16 0.509 0.270 7.430 1.00 0.00 C ATOM 172 C THR A 16 -0.566 0.649 6.419 1.00 0.00 C ATOM 173 O THR A 16 -0.265 0.989 5.271 1.00 0.00 O ATOM 174 CB THR A 16 0.905 1.509 8.248 1.00 0.00 C ATOM 175 OG1 THR A 16 2.226 1.331 8.778 1.00 0.00 O ATOM 176 CG2 THR A 16 -0.072 1.744 9.392 1.00 0.00 C ATOM 0 H THR A 16 2.359 0.402 6.477 1.00 0.00 H new ATOM 0 HA THR A 16 0.122 -0.486 8.113 1.00 0.00 H new ATOM 0 HB THR A 16 0.881 2.377 7.590 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.479 2.122 9.298 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.232 2.627 9.954 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.073 1.897 8.990 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.075 0.877 10.052 1.00 0.00 H new ATOM 184 N CYS A 17 -1.812 0.580 6.842 1.00 0.00 N ATOM 185 CA CYS A 17 -2.928 0.901 5.971 1.00 0.00 C ATOM 186 C CYS A 17 -3.174 2.406 5.911 1.00 0.00 C ATOM 187 O CYS A 17 -3.168 3.096 6.930 1.00 0.00 O ATOM 188 CB CYS A 17 -4.194 0.184 6.441 1.00 0.00 C ATOM 189 SG CYS A 17 -5.617 0.379 5.319 1.00 0.00 S ATOM 0 H CYS A 17 -2.079 0.304 7.787 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.673 0.559 4.968 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.977 -0.878 6.554 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.468 0.560 7.427 1.00 0.00 H new ATOM 194 N SER A 18 -3.395 2.897 4.705 1.00 0.00 N ATOM 195 CA SER A 18 -3.663 4.300 4.457 1.00 0.00 C ATOM 196 C SER A 18 -4.678 4.395 3.339 1.00 0.00 C ATOM 197 O SER A 18 -4.394 4.949 2.282 1.00 0.00 O ATOM 198 CB SER A 18 -2.370 5.029 4.086 1.00 0.00 C ATOM 199 OG SER A 18 -1.411 4.911 5.124 1.00 0.00 O ATOM 0 H SER A 18 -3.393 2.325 3.861 1.00 0.00 H new ATOM 0 HA SER A 18 -4.061 4.774 5.354 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.966 4.615 3.162 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.582 6.082 3.898 1.00 0.00 H new ATOM 0 HG SER A 18 -0.984 5.780 5.275 1.00 0.00 H new ATOM 205 N TRP A 19 -5.841 3.782 3.587 1.00 0.00 N ATOM 206 CA TRP A 19 -6.936 3.703 2.621 1.00 0.00 C ATOM 207 C TRP A 19 -7.020 4.932 1.721 1.00 0.00 C ATOM 208 O TRP A 19 -7.025 6.069 2.191 1.00 0.00 O ATOM 209 CB TRP A 19 -8.277 3.499 3.332 1.00 0.00 C ATOM 210 CG TRP A 19 -9.223 2.646 2.541 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.330 1.289 2.594 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.165 3.085 1.555 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.280 0.854 1.705 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.810 1.935 1.057 1.00 0.00 C ATOM 215 CE3 TRP A 19 -10.531 4.333 1.046 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.796 1.998 0.077 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.510 4.396 0.072 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.133 3.234 -0.404 1.00 0.00 C ATOM 0 H TRP A 19 -6.048 3.323 4.474 1.00 0.00 H new ATOM 0 HA TRP A 19 -6.721 2.843 1.987 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.103 3.037 4.304 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -8.737 4.469 3.518 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.751 0.648 3.242 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.548 -0.118 1.552 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.057 5.234 1.407 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -12.278 1.104 -0.291 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -11.800 5.356 -0.329 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.894 3.316 -1.166 1.00 0.00 H new ATOM 229 N PRO A 20 -7.069 4.701 0.403 1.00 0.00 N ATOM 230 CA PRO A 20 -7.065 3.357 -0.172 1.00 0.00 C ATOM 231 C PRO A 20 -5.675 2.837 -0.544 1.00 0.00 C ATOM 232 O PRO A 20 -5.547 1.978 -1.415 1.00 0.00 O ATOM 233 CB PRO A 20 -7.894 3.569 -1.426 1.00 0.00 C ATOM 234 CG PRO A 20 -7.537 4.948 -1.882 1.00 0.00 C ATOM 235 CD PRO A 20 -7.156 5.731 -0.644 1.00 0.00 C ATOM 0 HA PRO A 20 -7.438 2.611 0.529 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.659 2.826 -2.188 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.960 3.484 -1.216 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.710 4.919 -2.591 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.378 5.417 -2.393 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.207 6.251 -0.775 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.903 6.487 -0.402 1.00 0.00 H new ATOM 243 N VAL A 21 -4.637 3.333 0.111 1.00 0.00 N ATOM 244 CA VAL A 21 -3.279 2.881 -0.195 1.00 0.00 C ATOM 245 C VAL A 21 -2.549 2.367 1.037 1.00 0.00 C ATOM 246 O VAL A 21 -3.134 2.237 2.107 1.00 0.00 O ATOM 247 CB VAL A 21 -2.423 3.983 -0.856 1.00 0.00 C ATOM 248 CG1 VAL A 21 -2.903 4.262 -2.272 1.00 0.00 C ATOM 249 CG2 VAL A 21 -2.431 5.261 -0.029 1.00 0.00 C ATOM 0 H VAL A 21 -4.700 4.037 0.847 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.406 2.061 -0.902 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.396 3.620 -0.903 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.286 5.042 -2.718 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.826 3.353 -2.868 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.941 4.592 -2.246 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.819 6.017 -0.521 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.453 5.627 0.066 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.026 5.056 0.962 1.00 0.00 H new ATOM 259 N CYS A 22 -1.273 2.058 0.872 1.00 0.00 N ATOM 260 CA CYS A 22 -0.461 1.547 1.967 1.00 0.00 C ATOM 261 C CYS A 22 0.806 2.374 2.151 1.00 0.00 C ATOM 262 O CYS A 22 1.387 2.862 1.181 1.00 0.00 O ATOM 263 CB CYS A 22 -0.109 0.086 1.712 1.00 0.00 C ATOM 264 SG CYS A 22 -1.547 -1.032 1.829 1.00 0.00 S ATOM 0 H CYS A 22 -0.775 2.152 -0.013 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.042 1.622 2.886 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.335 -0.006 0.721 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.647 -0.229 2.431 1.00 0.00 H new ATOM 269 N THR A 23 1.229 2.533 3.400 1.00 0.00 N ATOM 270 CA THR A 23 2.425 3.298 3.720 1.00 0.00 C ATOM 271 C THR A 23 3.286 2.544 4.723 1.00 0.00 C ATOM 272 O THR A 23 2.781 1.756 5.512 1.00 0.00 O ATOM 273 CB THR A 23 2.084 4.682 4.317 1.00 0.00 C ATOM 274 OG1 THR A 23 1.207 4.528 5.438 1.00 0.00 O ATOM 275 CG2 THR A 23 1.436 5.590 3.283 1.00 0.00 C ATOM 0 H THR A 23 0.756 2.138 4.213 1.00 0.00 H new ATOM 0 HA THR A 23 2.965 3.440 2.784 1.00 0.00 H new ATOM 0 HB THR A 23 3.016 5.145 4.640 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.283 4.449 5.122 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.210 6.555 3.737 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.119 5.734 2.446 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.514 5.133 2.924 1.00 0.00 H new ATOM 283 N ARG A 24 4.580 2.792 4.704 1.00 0.00 N ATOM 284 CA ARG A 24 5.488 2.146 5.629 1.00 0.00 C ATOM 285 C ARG A 24 6.539 3.145 6.081 1.00 0.00 C ATOM 286 O ARG A 24 7.192 3.779 5.255 1.00 0.00 O ATOM 287 CB ARG A 24 6.144 0.920 4.986 1.00 0.00 C ATOM 288 CG ARG A 24 6.999 0.114 5.952 1.00 0.00 C ATOM 289 CD ARG A 24 7.403 -1.230 5.366 1.00 0.00 C ATOM 290 NE ARG A 24 8.269 -1.093 4.194 1.00 0.00 N ATOM 291 CZ ARG A 24 8.754 -2.128 3.505 1.00 0.00 C ATOM 292 NH1 ARG A 24 8.437 -3.372 3.855 1.00 0.00 N ATOM 293 NH2 ARG A 24 9.550 -1.918 2.461 1.00 0.00 N ATOM 0 H ARG A 24 5.028 3.439 4.055 1.00 0.00 H new ATOM 0 HA ARG A 24 4.926 1.800 6.496 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.367 0.275 4.576 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.763 1.245 4.150 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.893 0.683 6.207 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.448 -0.045 6.879 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.918 -1.815 6.128 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.507 -1.786 5.089 1.00 0.00 H new ATOM 0 HE ARG A 24 8.516 -0.152 3.886 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.822 -3.537 4.652 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.809 -4.161 3.327 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.790 -0.966 2.186 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.920 -2.709 1.935 1.00 0.00 H new ATOM 307 N ASN A 25 6.670 3.293 7.396 1.00 0.00 N ATOM 308 CA ASN A 25 7.624 4.230 7.995 1.00 0.00 C ATOM 309 C ASN A 25 7.344 5.660 7.523 1.00 0.00 C ATOM 310 O ASN A 25 8.258 6.455 7.314 1.00 0.00 O ATOM 311 CB ASN A 25 9.067 3.825 7.660 1.00 0.00 C ATOM 312 CG ASN A 25 10.090 4.504 8.553 1.00 0.00 C ATOM 313 OD1 ASN A 25 10.085 4.323 9.768 1.00 0.00 O ATOM 314 ND2 ASN A 25 10.972 5.293 7.957 1.00 0.00 N ATOM 0 H ASN A 25 6.121 2.770 8.078 1.00 0.00 H new ATOM 0 HA ASN A 25 7.502 4.195 9.078 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.168 2.744 7.756 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.277 4.074 6.620 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.680 5.776 8.510 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.943 5.417 6.945 1.00 0.00 H new ATOM 321 N GLY A 26 6.062 5.976 7.358 1.00 0.00 N ATOM 322 CA GLY A 26 5.666 7.302 6.918 1.00 0.00 C ATOM 323 C GLY A 26 5.941 7.545 5.445 1.00 0.00 C ATOM 324 O GLY A 26 5.894 8.682 4.979 1.00 0.00 O ATOM 0 H GLY A 26 5.287 5.333 7.522 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.602 7.440 7.111 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.197 8.048 7.509 1.00 0.00 H new ATOM 328 N LEU A 27 6.212 6.478 4.708 1.00 0.00 N ATOM 329 CA LEU A 27 6.479 6.588 3.284 1.00 0.00 C ATOM 330 C LEU A 27 5.499 5.712 2.519 1.00 0.00 C ATOM 331 O LEU A 27 5.396 4.516 2.787 1.00 0.00 O ATOM 332 CB LEU A 27 7.920 6.163 2.979 1.00 0.00 C ATOM 333 CG LEU A 27 8.356 6.319 1.520 1.00 0.00 C ATOM 334 CD1 LEU A 27 8.413 7.788 1.128 1.00 0.00 C ATOM 335 CD2 LEU A 27 9.706 5.653 1.296 1.00 0.00 C ATOM 0 H LEU A 27 6.253 5.527 5.074 1.00 0.00 H new ATOM 0 HA LEU A 27 6.354 7.625 2.973 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.594 6.747 3.606 1.00 0.00 H new ATOM 0 HB3 LEU A 27 8.042 5.119 3.267 1.00 0.00 H new ATOM 0 HG LEU A 27 7.617 5.827 0.887 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.725 7.875 0.087 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.427 8.236 1.250 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.128 8.307 1.766 1.00 0.00 H new ATOM 0 HD21 LEU A 27 10.002 5.773 0.254 1.00 0.00 H new ATOM 0 HD22 LEU A 27 10.452 6.117 1.941 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.632 4.592 1.533 1.00 0.00 H new ATOM 347 N PRO A 28 4.750 6.286 1.571 1.00 0.00 N ATOM 348 CA PRO A 28 3.774 5.533 0.791 1.00 0.00 C ATOM 349 C PRO A 28 4.423 4.459 -0.063 1.00 0.00 C ATOM 350 O PRO A 28 5.485 4.664 -0.652 1.00 0.00 O ATOM 351 CB PRO A 28 3.099 6.573 -0.098 1.00 0.00 C ATOM 352 CG PRO A 28 3.482 7.902 0.466 1.00 0.00 C ATOM 353 CD PRO A 28 4.787 7.704 1.188 1.00 0.00 C ATOM 0 HA PRO A 28 3.075 5.009 1.443 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.430 6.477 -1.132 1.00 0.00 H new ATOM 0 HB3 PRO A 28 2.017 6.445 -0.097 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.586 8.643 -0.326 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.714 8.269 1.147 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.640 7.925 0.546 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.867 8.354 2.059 1.00 0.00 H new ATOM 361 N VAL A 29 3.766 3.323 -0.132 1.00 0.00 N ATOM 362 CA VAL A 29 4.251 2.209 -0.919 1.00 0.00 C ATOM 363 C VAL A 29 3.599 2.246 -2.295 1.00 0.00 C ATOM 364 O VAL A 29 2.376 2.170 -2.416 1.00 0.00 O ATOM 365 CB VAL A 29 3.975 0.854 -0.221 1.00 0.00 C ATOM 366 CG1 VAL A 29 4.608 -0.288 -1.002 1.00 0.00 C ATOM 367 CG2 VAL A 29 4.501 0.874 1.208 1.00 0.00 C ATOM 0 H VAL A 29 2.886 3.145 0.352 1.00 0.00 H new ATOM 0 HA VAL A 29 5.332 2.302 -1.023 1.00 0.00 H new ATOM 0 HB VAL A 29 2.897 0.696 -0.192 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.404 -1.232 -0.496 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.189 -0.317 -2.008 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.685 -0.135 -1.062 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.299 -0.086 1.684 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.576 1.054 1.198 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.005 1.668 1.767 1.00 0.00 H new