USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 16 THR OG1 : rot 31:sc= 1.69 USER MOD Set 1.2: A 23 THR OG1 : rot 114:sc= 0.59 USER MOD Single : A 1 CYS N :NH3+ -159:sc= 0 (180deg=-0.194) USER MOD Single : A 4 THR OG1 : rot 39:sc= 0.037 USER MOD Single : A 9 THR OG1 : rot 91:sc= -1.14! USER MOD Single : A 11 ASN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 12 THR OG1 : rot 104:sc= 1.22 USER MOD Single : A 18 SER OG : rot -64:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.913 K(o=-0.91,f=-0.046) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.639 -2.697 -2.610 1.00 0.00 N ATOM 2 CA CYS A 1 3.592 -3.504 -2.006 1.00 0.00 C ATOM 3 C CYS A 1 2.924 -4.327 -3.109 1.00 0.00 C ATOM 4 O CYS A 1 2.720 -5.530 -2.953 1.00 0.00 O ATOM 5 CB CYS A 1 2.582 -2.642 -1.245 1.00 0.00 C ATOM 6 SG CYS A 1 3.140 -2.084 0.406 1.00 0.00 S ATOM 0 H3 CYS A 1 5.323 -2.413 -1.880 1.00 0.00 H new ATOM 0 HA CYS A 1 4.027 -4.176 -1.266 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.346 -1.766 -1.849 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.658 -3.208 -1.129 1.00 0.00 H new ATOM 11 N GLY A 2 2.601 -3.646 -4.199 1.00 0.00 N ATOM 12 CA GLY A 2 1.960 -4.300 -5.327 1.00 0.00 C ATOM 13 C GLY A 2 0.437 -4.289 -5.174 1.00 0.00 C ATOM 14 O GLY A 2 -0.289 -4.523 -6.139 1.00 0.00 O ATOM 0 H GLY A 2 2.771 -2.648 -4.325 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.240 -3.795 -6.252 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.314 -5.328 -5.405 1.00 0.00 H new ATOM 18 N GLU A 3 -0.001 -4.015 -3.954 1.00 0.00 N ATOM 19 CA GLU A 3 -1.424 -3.970 -3.662 1.00 0.00 C ATOM 20 C GLU A 3 -1.965 -2.555 -3.872 1.00 0.00 C ATOM 21 O GLU A 3 -1.198 -1.593 -3.911 1.00 0.00 O ATOM 22 CB GLU A 3 -1.708 -4.461 -2.241 1.00 0.00 C ATOM 23 CG GLU A 3 -3.085 -5.120 -2.154 1.00 0.00 C ATOM 24 CD GLU A 3 -3.341 -5.672 -0.750 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.404 -6.293 -0.204 1.00 0.00 O ATOM 26 OE2 GLU A 3 -4.469 -5.460 -0.253 1.00 0.00 O ATOM 0 H GLU A 3 0.604 -3.822 -3.156 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.938 -4.640 -4.352 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.940 -5.173 -1.938 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.657 -3.623 -1.546 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.857 -4.394 -2.409 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -3.153 -5.927 -2.884 1.00 0.00 H new ATOM 33 N THR A 4 -3.280 -2.471 -4.002 1.00 0.00 N ATOM 34 CA THR A 4 -3.933 -1.189 -4.207 1.00 0.00 C ATOM 35 C THR A 4 -4.970 -0.937 -3.111 1.00 0.00 C ATOM 36 O THR A 4 -5.734 -1.833 -2.757 1.00 0.00 O ATOM 37 CB THR A 4 -4.525 -1.180 -5.618 1.00 0.00 C ATOM 38 OG1 THR A 4 -5.312 -2.367 -5.671 1.00 0.00 O ATOM 39 CG2 THR A 4 -3.464 -1.387 -6.700 1.00 0.00 C ATOM 0 H THR A 4 -3.912 -3.271 -3.969 1.00 0.00 H new ATOM 0 HA THR A 4 -3.222 -0.367 -4.132 1.00 0.00 H new ATOM 0 HB THR A 4 -5.038 -0.234 -5.790 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.767 -2.496 -4.813 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.938 -1.372 -7.682 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.724 -0.588 -6.642 1.00 0.00 H new ATOM 0 HG23 THR A 4 -2.973 -2.348 -6.549 1.00 0.00 H new ATOM 47 N CYS A 5 -4.962 0.287 -2.604 1.00 0.00 N ATOM 48 CA CYS A 5 -5.892 0.668 -1.555 1.00 0.00 C ATOM 49 C CYS A 5 -7.012 1.499 -2.185 1.00 0.00 C ATOM 50 O CYS A 5 -7.299 2.606 -1.732 1.00 0.00 O ATOM 51 CB CYS A 5 -5.191 1.421 -0.423 1.00 0.00 C ATOM 52 SG CYS A 5 -4.716 3.143 -0.824 1.00 0.00 S ATOM 0 H CYS A 5 -4.326 1.028 -2.900 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.316 -0.227 -1.099 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.847 1.433 0.447 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.295 0.869 -0.139 1.00 0.00 H new ATOM 57 N VAL A 6 -7.615 0.933 -3.220 1.00 0.00 N ATOM 58 CA VAL A 6 -8.697 1.607 -3.916 1.00 0.00 C ATOM 59 C VAL A 6 -9.836 1.885 -2.933 1.00 0.00 C ATOM 60 O VAL A 6 -10.631 2.800 -3.141 1.00 0.00 O ATOM 61 CB VAL A 6 -9.139 0.778 -5.124 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.528 1.205 -5.603 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.115 0.871 -6.257 1.00 0.00 C ATOM 0 H VAL A 6 -7.374 0.015 -3.593 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.361 2.569 -4.304 1.00 0.00 H new ATOM 0 HB VAL A 6 -9.198 -0.265 -4.812 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.818 0.600 -6.462 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.250 1.063 -4.799 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.507 2.256 -5.890 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.453 0.273 -7.103 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.009 1.911 -6.567 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.153 0.496 -5.909 1.00 0.00 H new ATOM 73 N GLY A 7 -9.879 1.078 -1.883 1.00 0.00 N ATOM 74 CA GLY A 7 -10.907 1.226 -0.867 1.00 0.00 C ATOM 75 C GLY A 7 -10.507 2.279 0.168 1.00 0.00 C ATOM 76 O GLY A 7 -11.367 2.933 0.757 1.00 0.00 O ATOM 0 H GLY A 7 -9.218 0.319 -1.714 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.849 1.511 -1.336 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.074 0.269 -0.372 1.00 0.00 H new ATOM 80 N GLY A 8 -9.190 2.380 0.378 1.00 0.00 N ATOM 81 CA GLY A 8 -8.669 3.362 1.314 1.00 0.00 C ATOM 82 C GLY A 8 -7.836 2.689 2.407 1.00 0.00 C ATOM 83 O GLY A 8 -7.514 3.311 3.418 1.00 0.00 O ATOM 0 H GLY A 8 -8.484 1.804 -0.080 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.057 4.089 0.781 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.494 3.912 1.767 1.00 0.00 H new ATOM 87 N THR A 9 -7.510 1.428 2.166 1.00 0.00 N ATOM 88 CA THR A 9 -6.720 0.664 3.117 1.00 0.00 C ATOM 89 C THR A 9 -5.881 -0.388 2.390 1.00 0.00 C ATOM 90 O THR A 9 -6.196 -0.769 1.264 1.00 0.00 O ATOM 91 CB THR A 9 -7.675 0.070 4.154 1.00 0.00 C ATOM 92 OG1 THR A 9 -8.559 1.142 4.468 1.00 0.00 O ATOM 93 CG2 THR A 9 -6.979 -0.240 5.481 1.00 0.00 C ATOM 0 H THR A 9 -7.778 0.916 1.326 1.00 0.00 H new ATOM 0 HA THR A 9 -6.005 1.300 3.639 1.00 0.00 H new ATOM 0 HB THR A 9 -8.121 -0.842 3.756 1.00 0.00 H new ATOM 0 HG1 THR A 9 -9.337 1.110 3.873 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.701 -0.659 6.181 1.00 0.00 H new ATOM 0 HG22 THR A 9 -6.178 -0.959 5.312 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.562 0.677 5.896 1.00 0.00 H new ATOM 101 N CYS A 10 -4.828 -0.828 3.064 1.00 0.00 N ATOM 102 CA CYS A 10 -3.941 -1.828 2.496 1.00 0.00 C ATOM 103 C CYS A 10 -4.054 -3.103 3.335 1.00 0.00 C ATOM 104 O CYS A 10 -4.168 -3.037 4.558 1.00 0.00 O ATOM 105 CB CYS A 10 -2.498 -1.325 2.415 1.00 0.00 C ATOM 106 SG CYS A 10 -2.238 0.079 1.271 1.00 0.00 S ATOM 0 H CYS A 10 -4.570 -0.510 3.998 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.240 -2.041 1.470 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.175 -1.027 3.413 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.857 -2.151 2.106 1.00 0.00 H new ATOM 111 N ASN A 11 -4.020 -4.233 2.644 1.00 0.00 N ATOM 112 CA ASN A 11 -4.118 -5.520 3.311 1.00 0.00 C ATOM 113 C ASN A 11 -2.715 -6.005 3.682 1.00 0.00 C ATOM 114 O ASN A 11 -2.494 -6.484 4.794 1.00 0.00 O ATOM 115 CB ASN A 11 -4.753 -6.568 2.394 1.00 0.00 C ATOM 116 CG ASN A 11 -5.060 -7.855 3.163 1.00 0.00 C ATOM 117 OD1 ASN A 11 -5.467 -7.840 4.313 1.00 0.00 O ATOM 118 ND2 ASN A 11 -4.842 -8.966 2.465 1.00 0.00 N ATOM 0 H ASN A 11 -3.926 -4.284 1.630 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.738 -5.394 4.199 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.671 -6.170 1.962 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.080 -6.787 1.565 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.016 -9.877 2.889 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.501 -8.907 1.506 1.00 0.00 H new ATOM 125 N THR A 12 -1.803 -5.864 2.731 1.00 0.00 N ATOM 126 CA THR A 12 -0.428 -6.282 2.944 1.00 0.00 C ATOM 127 C THR A 12 0.166 -5.560 4.155 1.00 0.00 C ATOM 128 O THR A 12 -0.119 -4.386 4.384 1.00 0.00 O ATOM 129 CB THR A 12 0.347 -6.035 1.649 1.00 0.00 C ATOM 130 OG1 THR A 12 -0.161 -7.015 0.748 1.00 0.00 O ATOM 131 CG2 THR A 12 1.831 -6.384 1.779 1.00 0.00 C ATOM 0 H THR A 12 -1.990 -5.466 1.811 1.00 0.00 H new ATOM 0 HA THR A 12 -0.369 -7.345 3.177 1.00 0.00 H new ATOM 0 HB THR A 12 0.244 -4.990 1.358 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.773 -6.589 0.112 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.335 -6.190 0.832 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.281 -5.773 2.561 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.936 -7.438 2.037 1.00 0.00 H new ATOM 139 N PRO A 13 0.998 -6.307 4.913 1.00 0.00 N ATOM 140 CA PRO A 13 1.436 -5.847 6.219 1.00 0.00 C ATOM 141 C PRO A 13 2.490 -4.745 6.088 1.00 0.00 C ATOM 142 O PRO A 13 3.461 -4.895 5.348 1.00 0.00 O ATOM 143 CB PRO A 13 1.961 -7.091 6.918 1.00 0.00 C ATOM 144 CG PRO A 13 2.241 -8.100 5.816 1.00 0.00 C ATOM 145 CD PRO A 13 1.345 -7.701 4.653 1.00 0.00 C ATOM 0 HA PRO A 13 0.631 -5.391 6.796 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.866 -6.869 7.484 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.229 -7.479 7.627 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.291 -8.080 5.525 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.021 -9.114 6.149 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.862 -7.809 3.700 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.455 -8.328 4.606 1.00 0.00 H new ATOM 153 N GLY A 14 2.262 -3.663 6.817 1.00 0.00 N ATOM 154 CA GLY A 14 3.179 -2.536 6.792 1.00 0.00 C ATOM 155 C GLY A 14 3.019 -1.728 5.502 1.00 0.00 C ATOM 156 O GLY A 14 3.868 -0.900 5.175 1.00 0.00 O ATOM 0 H GLY A 14 1.455 -3.542 7.429 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.995 -1.894 7.653 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.205 -2.895 6.876 1.00 0.00 H new ATOM 160 N CYS A 15 1.925 -1.997 4.805 1.00 0.00 N ATOM 161 CA CYS A 15 1.643 -1.306 3.558 1.00 0.00 C ATOM 162 C CYS A 15 0.712 -0.130 3.861 1.00 0.00 C ATOM 163 O CYS A 15 -0.315 -0.300 4.517 1.00 0.00 O ATOM 164 CB CYS A 15 1.049 -2.249 2.510 1.00 0.00 C ATOM 165 SG CYS A 15 2.244 -3.420 1.767 1.00 0.00 S ATOM 0 H CYS A 15 1.223 -2.684 5.080 1.00 0.00 H new ATOM 0 HA CYS A 15 2.572 -0.932 3.128 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.242 -2.819 2.970 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.604 -1.651 1.714 1.00 0.00 H new ATOM 170 N THR A 16 1.103 1.036 3.368 1.00 0.00 N ATOM 171 CA THR A 16 0.316 2.239 3.578 1.00 0.00 C ATOM 172 C THR A 16 -0.605 2.489 2.382 1.00 0.00 C ATOM 173 O THR A 16 -0.298 2.085 1.262 1.00 0.00 O ATOM 174 CB THR A 16 1.282 3.394 3.853 1.00 0.00 C ATOM 175 OG1 THR A 16 2.319 3.214 2.893 1.00 0.00 O ATOM 176 CG2 THR A 16 1.993 3.255 5.200 1.00 0.00 C ATOM 0 H THR A 16 1.955 1.173 2.824 1.00 0.00 H new ATOM 0 HA THR A 16 -0.343 2.135 4.440 1.00 0.00 H new ATOM 0 HB THR A 16 0.737 4.337 3.827 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.947 2.808 2.082 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.666 4.100 5.345 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.254 3.238 6.001 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.566 2.328 5.215 1.00 0.00 H new ATOM 184 N CYS A 17 -1.717 3.152 2.662 1.00 0.00 N ATOM 185 CA CYS A 17 -2.686 3.461 1.623 1.00 0.00 C ATOM 186 C CYS A 17 -2.210 4.709 0.877 1.00 0.00 C ATOM 187 O CYS A 17 -2.475 5.831 1.306 1.00 0.00 O ATOM 188 CB CYS A 17 -4.093 3.641 2.197 1.00 0.00 C ATOM 189 SG CYS A 17 -5.376 4.067 0.964 1.00 0.00 S ATOM 0 H CYS A 17 -1.969 3.484 3.593 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.753 2.626 0.926 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.385 2.720 2.701 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.064 4.424 2.955 1.00 0.00 H new ATOM 194 N SER A 18 -1.515 4.471 -0.225 1.00 0.00 N ATOM 195 CA SER A 18 -1.106 5.557 -1.101 1.00 0.00 C ATOM 196 C SER A 18 -1.990 5.583 -2.349 1.00 0.00 C ATOM 197 O SER A 18 -1.518 5.320 -3.454 1.00 0.00 O ATOM 198 CB SER A 18 0.366 5.421 -1.496 1.00 0.00 C ATOM 199 OG SER A 18 0.970 6.688 -1.746 1.00 0.00 O ATOM 0 H SER A 18 -1.224 3.543 -0.532 1.00 0.00 H new ATOM 0 HA SER A 18 -1.224 6.496 -0.560 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.909 4.911 -0.701 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.446 4.799 -2.387 1.00 0.00 H new ATOM 0 HG SER A 18 0.536 7.111 -2.516 1.00 0.00 H new ATOM 205 N TRP A 19 -3.257 5.903 -2.131 1.00 0.00 N ATOM 206 CA TRP A 19 -4.238 5.847 -3.202 1.00 0.00 C ATOM 207 C TRP A 19 -3.551 6.286 -4.496 1.00 0.00 C ATOM 208 O TRP A 19 -2.655 7.129 -4.472 1.00 0.00 O ATOM 209 CB TRP A 19 -5.469 6.690 -2.863 1.00 0.00 C ATOM 210 CG TRP A 19 -6.795 6.054 -3.287 1.00 0.00 C ATOM 211 CD1 TRP A 19 -7.575 5.225 -2.581 1.00 0.00 C ATOM 212 CD2 TRP A 19 -7.467 6.232 -4.551 1.00 0.00 C ATOM 213 NE1 TRP A 19 -8.697 4.856 -3.295 1.00 0.00 N ATOM 214 CE2 TRP A 19 -8.630 5.488 -4.531 1.00 0.00 C ATOM 215 CE3 TRP A 19 -7.106 6.996 -5.675 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -9.525 5.435 -5.606 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -8.011 6.932 -6.741 1.00 0.00 C ATOM 218 CH2 TRP A 19 -9.185 6.188 -6.737 1.00 0.00 C ATOM 0 H TRP A 19 -3.627 6.202 -1.229 1.00 0.00 H new ATOM 0 HA TRP A 19 -4.609 4.830 -3.332 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.490 6.867 -1.788 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.374 7.663 -3.345 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -7.354 4.888 -1.579 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.439 4.234 -2.974 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -6.202 7.586 -5.713 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -10.429 4.845 -5.565 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -7.781 7.501 -7.630 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -9.832 6.190 -7.602 1.00 0.00 H new ATOM 229 N PRO A 20 -4.008 5.680 -5.624 1.00 0.00 N ATOM 230 CA PRO A 20 -4.936 4.564 -5.551 1.00 0.00 C ATOM 231 C PRO A 20 -4.221 3.284 -5.111 1.00 0.00 C ATOM 232 O PRO A 20 -4.866 2.303 -4.744 1.00 0.00 O ATOM 233 CB PRO A 20 -5.537 4.459 -6.943 1.00 0.00 C ATOM 234 CG PRO A 20 -4.591 5.214 -7.863 1.00 0.00 C ATOM 235 CD PRO A 20 -3.655 6.039 -6.995 1.00 0.00 C ATOM 0 HA PRO A 20 -5.716 4.715 -4.805 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.632 3.417 -7.250 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.537 4.892 -6.970 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.024 4.518 -8.481 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.151 5.859 -8.540 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.611 5.809 -7.208 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.789 7.106 -7.172 1.00 0.00 H new ATOM 243 N VAL A 21 -2.898 3.336 -5.162 1.00 0.00 N ATOM 244 CA VAL A 21 -2.092 2.152 -4.918 1.00 0.00 C ATOM 245 C VAL A 21 -1.610 2.159 -3.466 1.00 0.00 C ATOM 246 O VAL A 21 -1.885 3.099 -2.721 1.00 0.00 O ATOM 247 CB VAL A 21 -0.945 2.082 -5.929 1.00 0.00 C ATOM 248 CG1 VAL A 21 -1.440 1.573 -7.284 1.00 0.00 C ATOM 249 CG2 VAL A 21 -0.256 3.440 -6.071 1.00 0.00 C ATOM 0 H VAL A 21 -2.364 4.180 -5.369 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.687 1.249 -5.059 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.209 1.371 -5.553 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.606 1.533 -7.984 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.863 0.575 -7.166 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.205 2.248 -7.669 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.555 3.363 -6.795 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.979 4.181 -6.413 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.147 3.746 -5.106 1.00 0.00 H new ATOM 259 N CYS A 22 -0.898 1.101 -3.107 1.00 0.00 N ATOM 260 CA CYS A 22 -0.375 0.974 -1.758 1.00 0.00 C ATOM 261 C CYS A 22 1.114 1.328 -1.784 1.00 0.00 C ATOM 262 O CYS A 22 1.691 1.517 -2.854 1.00 0.00 O ATOM 263 CB CYS A 22 -0.619 -0.424 -1.186 1.00 0.00 C ATOM 264 SG CYS A 22 -2.338 -0.743 -0.646 1.00 0.00 S ATOM 0 H CYS A 22 -0.671 0.324 -3.727 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.900 1.663 -1.096 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.347 -1.162 -1.940 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.048 -0.575 -0.337 1.00 0.00 H new ATOM 269 N THR A 23 1.692 1.407 -0.595 1.00 0.00 N ATOM 270 CA THR A 23 3.101 1.735 -0.468 1.00 0.00 C ATOM 271 C THR A 23 3.718 0.989 0.717 1.00 0.00 C ATOM 272 O THR A 23 3.000 0.459 1.564 1.00 0.00 O ATOM 273 CB THR A 23 3.225 3.256 -0.359 1.00 0.00 C ATOM 274 OG1 THR A 23 2.170 3.628 0.524 1.00 0.00 O ATOM 275 CG2 THR A 23 2.882 3.966 -1.670 1.00 0.00 C ATOM 0 H THR A 23 1.210 1.249 0.290 1.00 0.00 H new ATOM 0 HA THR A 23 3.663 1.411 -1.344 1.00 0.00 H new ATOM 0 HB THR A 23 4.240 3.517 -0.059 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.549 3.990 1.352 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.986 5.043 -1.538 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.560 3.629 -2.454 1.00 0.00 H new ATOM 0 HG23 THR A 23 1.856 3.732 -1.953 1.00 0.00 H new ATOM 283 N ARG A 24 5.043 0.970 0.739 1.00 0.00 N ATOM 284 CA ARG A 24 5.764 0.298 1.806 1.00 0.00 C ATOM 285 C ARG A 24 6.863 1.208 2.359 1.00 0.00 C ATOM 286 O ARG A 24 7.831 1.512 1.664 1.00 0.00 O ATOM 287 CB ARG A 24 6.393 -1.005 1.310 1.00 0.00 C ATOM 288 CG ARG A 24 7.319 -1.606 2.369 1.00 0.00 C ATOM 289 CD ARG A 24 7.101 -3.115 2.497 1.00 0.00 C ATOM 290 NE ARG A 24 8.364 -3.777 2.894 1.00 0.00 N ATOM 291 CZ ARG A 24 8.946 -3.627 4.091 1.00 0.00 C ATOM 292 NH1 ARG A 24 8.384 -2.836 5.015 1.00 0.00 N ATOM 293 NH2 ARG A 24 10.092 -4.267 4.364 1.00 0.00 N ATOM 0 H ARG A 24 5.636 1.409 0.035 1.00 0.00 H new ATOM 0 HA ARG A 24 5.048 0.066 2.595 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.609 -1.719 1.060 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.955 -0.816 0.395 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.357 -1.406 2.104 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.137 -1.126 3.331 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.327 -3.317 3.237 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.750 -3.522 1.549 1.00 0.00 H new ATOM 0 HE ARG A 24 8.819 -4.385 2.214 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.513 -2.348 4.807 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.827 -2.722 5.927 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.521 -4.868 3.660 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.535 -4.153 5.276 1.00 0.00 H new ATOM 307 N ASN A 25 6.676 1.617 3.606 1.00 0.00 N ATOM 308 CA ASN A 25 7.639 2.486 4.260 1.00 0.00 C ATOM 309 C ASN A 25 7.816 3.760 3.431 1.00 0.00 C ATOM 310 O ASN A 25 8.841 4.433 3.532 1.00 0.00 O ATOM 311 CB ASN A 25 9.004 1.806 4.378 1.00 0.00 C ATOM 312 CG ASN A 25 9.115 1.025 5.689 1.00 0.00 C ATOM 313 OD1 ASN A 25 9.867 1.370 6.586 1.00 0.00 O ATOM 314 ND2 ASN A 25 8.328 -0.045 5.750 1.00 0.00 N ATOM 0 H ASN A 25 5.872 1.362 4.180 1.00 0.00 H new ATOM 0 HA ASN A 25 7.263 2.715 5.257 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.152 1.131 3.535 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.794 2.556 4.329 1.00 0.00 H new ATOM 0 HD21 ASN A 25 8.330 -0.633 6.583 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.722 -0.278 4.963 1.00 0.00 H new ATOM 321 N GLY A 26 6.802 4.052 2.630 1.00 0.00 N ATOM 322 CA GLY A 26 6.833 5.233 1.784 1.00 0.00 C ATOM 323 C GLY A 26 7.535 4.939 0.457 1.00 0.00 C ATOM 324 O GLY A 26 8.071 5.844 -0.180 1.00 0.00 O ATOM 0 H GLY A 26 5.954 3.491 2.549 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.816 5.575 1.593 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.349 6.042 2.301 1.00 0.00 H new ATOM 328 N LEU A 27 7.509 3.669 0.080 1.00 0.00 N ATOM 329 CA LEU A 27 8.136 3.244 -1.160 1.00 0.00 C ATOM 330 C LEU A 27 7.289 2.144 -1.804 1.00 0.00 C ATOM 331 O LEU A 27 6.922 1.173 -1.145 1.00 0.00 O ATOM 332 CB LEU A 27 9.589 2.836 -0.913 1.00 0.00 C ATOM 333 CG LEU A 27 10.427 3.810 -0.082 1.00 0.00 C ATOM 334 CD1 LEU A 27 11.608 3.094 0.576 1.00 0.00 C ATOM 335 CD2 LEU A 27 10.879 5.004 -0.925 1.00 0.00 C ATOM 0 H LEU A 27 7.064 2.921 0.611 1.00 0.00 H new ATOM 0 HA LEU A 27 8.178 4.071 -1.869 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.594 1.867 -0.414 1.00 0.00 H new ATOM 0 HB3 LEU A 27 10.077 2.700 -1.878 1.00 0.00 H new ATOM 0 HG LEU A 27 9.800 4.201 0.719 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.187 3.809 1.161 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.237 2.306 1.231 1.00 0.00 H new ATOM 0 HD13 LEU A 27 12.243 2.656 -0.194 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.473 5.680 -0.310 1.00 0.00 H new ATOM 0 HD22 LEU A 27 11.482 4.651 -1.762 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.005 5.533 -1.305 1.00 0.00 H new ATOM 347 N PRO A 28 6.999 2.338 -3.108 1.00 0.00 N ATOM 348 CA PRO A 28 6.006 1.520 -3.783 1.00 0.00 C ATOM 349 C PRO A 28 6.554 0.121 -4.077 1.00 0.00 C ATOM 350 O PRO A 28 7.073 -0.131 -5.163 1.00 0.00 O ATOM 351 CB PRO A 28 5.648 2.293 -5.042 1.00 0.00 C ATOM 352 CG PRO A 28 6.791 3.270 -5.267 1.00 0.00 C ATOM 353 CD PRO A 28 7.428 3.485 -3.903 1.00 0.00 C ATOM 0 HA PRO A 28 5.120 1.347 -3.172 1.00 0.00 H new ATOM 0 HB2 PRO A 28 5.534 1.622 -5.893 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.701 2.820 -4.922 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.514 2.869 -5.977 1.00 0.00 H new ATOM 0 HG3 PRO A 28 6.426 4.210 -5.681 1.00 0.00 H new ATOM 0 HD2 PRO A 28 8.515 3.532 -3.976 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.098 4.423 -3.455 1.00 0.00 H new ATOM 361 N VAL A 29 6.421 -0.751 -3.088 1.00 0.00 N ATOM 362 CA VAL A 29 6.896 -2.117 -3.227 1.00 0.00 C ATOM 363 C VAL A 29 5.910 -3.067 -2.545 1.00 0.00 C ATOM 364 O VAL A 29 6.310 -4.089 -1.988 1.00 0.00 O ATOM 365 CB VAL A 29 8.318 -2.235 -2.674 1.00 0.00 C ATOM 366 CG1 VAL A 29 9.261 -1.255 -3.376 1.00 0.00 C ATOM 367 CG2 VAL A 29 8.337 -2.024 -1.159 1.00 0.00 C ATOM 0 H VAL A 29 5.991 -0.538 -2.188 1.00 0.00 H new ATOM 0 HA VAL A 29 6.945 -2.399 -4.279 1.00 0.00 H new ATOM 0 HB VAL A 29 8.673 -3.246 -2.875 1.00 0.00 H new ATOM 0 HG11 VAL A 29 10.265 -1.359 -2.965 1.00 0.00 H new ATOM 0 HG12 VAL A 29 9.282 -1.472 -4.444 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.908 -0.236 -3.220 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.359 -2.113 -0.792 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.953 -1.031 -0.925 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.712 -2.777 -0.679 1.00 0.00 H new TER 377 VAL A 29