USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 180 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 Single : A 1 CYS N :NH3+ 149:sc= 1.07 (180deg=0.106) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -92:sc= 0.193 USER MOD Single : A 11 ASN : amide:sc= 0.568 K(o=0.57,f=0) USER MOD Single : A 12 THR OG1 : rot 69:sc= 1.3 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -0.0298 USER MOD Single : A 21 LYS NZ :NH3+ 178:sc= 0.414 (180deg=0.163) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -1.47 K(o=-1.5,f=-0.086) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.693 1.514 -3.337 1.00 0.00 N ATOM 2 CA CYS A 1 4.245 0.166 -3.658 1.00 0.00 C ATOM 3 C CYS A 1 3.149 0.224 -4.717 1.00 0.00 C ATOM 4 O CYS A 1 3.211 -0.460 -5.735 1.00 0.00 O ATOM 5 CB CYS A 1 3.717 -0.519 -2.397 1.00 0.00 C ATOM 6 SG CYS A 1 4.511 0.060 -0.860 1.00 0.00 S ATOM 0 H3 CYS A 1 4.999 1.551 -2.344 1.00 0.00 H new ATOM 0 HA CYS A 1 5.086 -0.407 -4.048 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.642 -0.351 -2.326 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.866 -1.595 -2.489 1.00 0.00 H new ATOM 11 N GLY A 2 2.147 1.061 -4.457 1.00 0.00 N ATOM 12 CA GLY A 2 1.036 1.228 -5.381 1.00 0.00 C ATOM 13 C GLY A 2 0.200 -0.028 -5.538 1.00 0.00 C ATOM 14 O GLY A 2 -0.525 -0.177 -6.522 1.00 0.00 O ATOM 0 H GLY A 2 2.085 1.632 -3.614 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.399 2.040 -5.031 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.423 1.524 -6.356 1.00 0.00 H new ATOM 18 N GLU A 3 0.292 -0.928 -4.567 1.00 0.00 N ATOM 19 CA GLU A 3 -0.463 -2.170 -4.607 1.00 0.00 C ATOM 20 C GLU A 3 -1.919 -1.932 -4.245 1.00 0.00 C ATOM 21 O GLU A 3 -2.299 -0.837 -3.825 1.00 0.00 O ATOM 22 CB GLU A 3 0.101 -3.194 -3.623 1.00 0.00 C ATOM 23 CG GLU A 3 1.594 -3.435 -3.733 1.00 0.00 C ATOM 24 CD GLU A 3 2.062 -4.497 -2.759 1.00 0.00 C ATOM 25 OE1 GLU A 3 1.206 -5.093 -2.069 1.00 0.00 O ATOM 26 OE2 GLU A 3 3.278 -4.743 -2.680 1.00 0.00 O ATOM 0 H GLU A 3 0.883 -0.819 -3.743 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.385 -2.551 -5.625 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.125 -2.863 -2.609 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -0.417 -4.142 -3.772 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.840 -3.740 -4.750 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.128 -2.504 -3.542 1.00 0.00 H new ATOM 33 N THR A 4 -2.700 -2.986 -4.364 1.00 0.00 N ATOM 34 CA THR A 4 -4.105 -2.964 -4.014 1.00 0.00 C ATOM 35 C THR A 4 -4.297 -3.800 -2.761 1.00 0.00 C ATOM 36 O THR A 4 -3.489 -4.691 -2.488 1.00 0.00 O ATOM 37 CB THR A 4 -4.984 -3.520 -5.143 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.441 -4.763 -5.614 1.00 0.00 O ATOM 39 CG2 THR A 4 -5.083 -2.533 -6.296 1.00 0.00 C ATOM 0 H THR A 4 -2.375 -3.889 -4.709 1.00 0.00 H new ATOM 0 HA THR A 4 -4.407 -1.930 -3.845 1.00 0.00 H new ATOM 0 HB THR A 4 -5.986 -3.685 -4.746 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.006 -5.115 -6.333 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.711 -2.953 -7.081 1.00 0.00 H new ATOM 0 HG22 THR A 4 -5.521 -1.601 -5.940 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.087 -2.337 -6.694 1.00 0.00 H new ATOM 47 N CYS A 5 -5.337 -3.534 -1.999 1.00 0.00 N ATOM 48 CA CYS A 5 -5.562 -4.297 -0.786 1.00 0.00 C ATOM 49 C CYS A 5 -6.957 -4.879 -0.711 1.00 0.00 C ATOM 50 O CYS A 5 -7.961 -4.180 -0.833 1.00 0.00 O ATOM 51 CB CYS A 5 -5.266 -3.462 0.454 1.00 0.00 C ATOM 52 SG CYS A 5 -5.517 -1.670 0.251 1.00 0.00 S ATOM 0 H CYS A 5 -6.029 -2.810 -2.191 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.866 -5.135 -0.819 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.899 -3.812 1.269 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.233 -3.638 0.754 1.00 0.00 H new ATOM 57 N VAL A 6 -6.997 -6.176 -0.473 1.00 0.00 N ATOM 58 CA VAL A 6 -8.246 -6.901 -0.348 1.00 0.00 C ATOM 59 C VAL A 6 -8.768 -6.769 1.071 1.00 0.00 C ATOM 60 O VAL A 6 -8.795 -7.725 1.846 1.00 0.00 O ATOM 61 CB VAL A 6 -8.092 -8.392 -0.721 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.453 -9.060 -0.863 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.280 -8.547 -1.999 1.00 0.00 C ATOM 0 H VAL A 6 -6.165 -6.756 -0.361 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.958 -6.465 -1.048 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.554 -8.888 0.087 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.318 -10.109 -1.126 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.993 -8.989 0.081 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.024 -8.560 -1.646 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.184 -9.605 -2.243 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.785 -8.031 -2.816 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.289 -8.117 -1.855 1.00 0.00 H new ATOM 73 N GLY A 7 -9.146 -5.554 1.402 1.00 0.00 N ATOM 74 CA GLY A 7 -9.643 -5.259 2.724 1.00 0.00 C ATOM 75 C GLY A 7 -8.534 -4.824 3.653 1.00 0.00 C ATOM 76 O GLY A 7 -8.620 -5.002 4.864 1.00 0.00 O ATOM 0 H GLY A 7 -9.118 -4.753 0.771 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.396 -4.473 2.663 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.135 -6.141 3.133 1.00 0.00 H new ATOM 80 N GLY A 8 -7.491 -4.235 3.080 1.00 0.00 N ATOM 81 CA GLY A 8 -6.381 -3.764 3.884 1.00 0.00 C ATOM 82 C GLY A 8 -5.179 -4.682 3.834 1.00 0.00 C ATOM 83 O GLY A 8 -4.179 -4.440 4.508 1.00 0.00 O ATOM 0 H GLY A 8 -7.395 -4.076 2.077 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.087 -2.772 3.541 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.708 -3.660 4.919 1.00 0.00 H new ATOM 87 N THR A 9 -5.267 -5.732 3.038 1.00 0.00 N ATOM 88 CA THR A 9 -4.173 -6.677 2.915 1.00 0.00 C ATOM 89 C THR A 9 -3.196 -6.278 1.810 1.00 0.00 C ATOM 90 O THR A 9 -3.556 -6.234 0.634 1.00 0.00 O ATOM 91 CB THR A 9 -4.710 -8.091 2.641 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.835 -8.016 1.752 1.00 0.00 O ATOM 93 CG2 THR A 9 -5.124 -8.776 3.935 1.00 0.00 C ATOM 0 H THR A 9 -6.084 -5.951 2.468 1.00 0.00 H new ATOM 0 HA THR A 9 -3.635 -6.668 3.863 1.00 0.00 H new ATOM 0 HB THR A 9 -3.916 -8.678 2.180 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.661 -7.950 2.275 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.500 -9.775 3.714 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.262 -8.852 4.598 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.906 -8.193 4.421 1.00 0.00 H new ATOM 101 N CYS A 10 -1.962 -6.000 2.204 1.00 0.00 N ATOM 102 CA CYS A 10 -0.910 -5.620 1.265 1.00 0.00 C ATOM 103 C CYS A 10 0.148 -6.716 1.195 1.00 0.00 C ATOM 104 O CYS A 10 0.361 -7.441 2.170 1.00 0.00 O ATOM 105 CB CYS A 10 -0.284 -4.288 1.679 1.00 0.00 C ATOM 106 SG CYS A 10 -1.452 -2.891 1.634 1.00 0.00 S ATOM 0 H CYS A 10 -1.660 -6.030 3.178 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.347 -5.497 0.274 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.118 -4.383 2.688 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.556 -4.070 1.020 1.00 0.00 H new ATOM 111 N ASN A 11 0.784 -6.852 0.037 1.00 0.00 N ATOM 112 CA ASN A 11 1.800 -7.882 -0.170 1.00 0.00 C ATOM 113 C ASN A 11 3.136 -7.487 0.447 1.00 0.00 C ATOM 114 O ASN A 11 3.664 -8.192 1.309 1.00 0.00 O ATOM 115 CB ASN A 11 1.993 -8.137 -1.666 1.00 0.00 C ATOM 116 CG ASN A 11 0.705 -8.514 -2.368 1.00 0.00 C ATOM 117 OD1 ASN A 11 0.224 -9.641 -2.258 1.00 0.00 O ATOM 118 ND2 ASN A 11 0.123 -7.557 -3.075 1.00 0.00 N ATOM 0 H ASN A 11 0.614 -6.261 -0.777 1.00 0.00 H new ATOM 0 HA ASN A 11 1.450 -8.790 0.321 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.407 -7.243 -2.132 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.723 -8.935 -1.803 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.758 -7.741 -3.554 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.556 -6.636 -3.140 1.00 0.00 H new ATOM 125 N THR A 12 3.690 -6.372 -0.011 1.00 0.00 N ATOM 126 CA THR A 12 4.978 -5.905 0.483 1.00 0.00 C ATOM 127 C THR A 12 4.878 -5.367 1.910 1.00 0.00 C ATOM 128 O THR A 12 4.151 -4.402 2.188 1.00 0.00 O ATOM 129 CB THR A 12 5.565 -4.820 -0.442 1.00 0.00 C ATOM 130 OG1 THR A 12 5.635 -5.318 -1.784 1.00 0.00 O ATOM 131 CG2 THR A 12 6.956 -4.401 0.014 1.00 0.00 C ATOM 0 H THR A 12 3.268 -5.775 -0.723 1.00 0.00 H new ATOM 0 HA THR A 12 5.645 -6.767 0.489 1.00 0.00 H new ATOM 0 HB THR A 12 4.912 -3.948 -0.400 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.729 -5.424 -2.141 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.344 -3.635 -0.658 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.902 -4.002 1.027 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.619 -5.266 -0.000 1.00 0.00 H new ATOM 139 N PRO A 13 5.626 -5.985 2.838 1.00 0.00 N ATOM 140 CA PRO A 13 5.643 -5.571 4.237 1.00 0.00 C ATOM 141 C PRO A 13 6.154 -4.148 4.373 1.00 0.00 C ATOM 142 O PRO A 13 7.250 -3.819 3.918 1.00 0.00 O ATOM 143 CB PRO A 13 6.601 -6.560 4.913 1.00 0.00 C ATOM 144 CG PRO A 13 6.722 -7.702 3.961 1.00 0.00 C ATOM 145 CD PRO A 13 6.516 -7.127 2.589 1.00 0.00 C ATOM 0 HA PRO A 13 4.650 -5.580 4.685 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.571 -6.101 5.102 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.211 -6.890 5.876 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.701 -8.174 4.042 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.979 -8.469 4.177 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.457 -6.814 2.137 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.063 -7.851 1.912 1.00 0.00 H new ATOM 153 N GLY A 14 5.338 -3.304 4.971 1.00 0.00 N ATOM 154 CA GLY A 14 5.696 -1.918 5.128 1.00 0.00 C ATOM 155 C GLY A 14 4.743 -1.039 4.366 1.00 0.00 C ATOM 156 O GLY A 14 4.627 0.159 4.629 1.00 0.00 O ATOM 0 H GLY A 14 4.427 -3.557 5.353 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.682 -1.650 6.184 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.713 -1.756 4.772 1.00 0.00 H new ATOM 160 N CYS A 15 4.043 -1.652 3.429 1.00 0.00 N ATOM 161 CA CYS A 15 3.068 -0.940 2.625 1.00 0.00 C ATOM 162 C CYS A 15 1.713 -0.980 3.317 1.00 0.00 C ATOM 163 O CYS A 15 1.095 -2.036 3.431 1.00 0.00 O ATOM 164 CB CYS A 15 2.972 -1.544 1.221 1.00 0.00 C ATOM 165 SG CYS A 15 4.559 -1.589 0.323 1.00 0.00 S ATOM 0 H CYS A 15 4.132 -2.643 3.206 1.00 0.00 H new ATOM 0 HA CYS A 15 3.387 0.097 2.520 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.581 -2.559 1.299 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.252 -0.969 0.638 1.00 0.00 H new ATOM 170 N THR A 16 1.264 0.171 3.785 1.00 0.00 N ATOM 171 CA THR A 16 -0.012 0.269 4.468 1.00 0.00 C ATOM 172 C THR A 16 -1.123 0.570 3.477 1.00 0.00 C ATOM 173 O THR A 16 -0.959 1.365 2.550 1.00 0.00 O ATOM 174 CB THR A 16 0.016 1.333 5.592 1.00 0.00 C ATOM 175 OG1 THR A 16 -1.244 1.367 6.273 1.00 0.00 O ATOM 176 CG2 THR A 16 0.338 2.717 5.044 1.00 0.00 C ATOM 0 H THR A 16 1.767 1.054 3.704 1.00 0.00 H new ATOM 0 HA THR A 16 -0.208 -0.696 4.936 1.00 0.00 H new ATOM 0 HB THR A 16 0.803 1.052 6.292 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.214 2.042 6.983 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.349 3.438 5.861 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.316 2.699 4.562 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.420 3.005 4.316 1.00 0.00 H new ATOM 184 N CYS A 17 -2.239 -0.097 3.672 1.00 0.00 N ATOM 185 CA CYS A 17 -3.388 0.053 2.805 1.00 0.00 C ATOM 186 C CYS A 17 -4.134 1.355 3.074 1.00 0.00 C ATOM 187 O CYS A 17 -4.545 1.637 4.202 1.00 0.00 O ATOM 188 CB CYS A 17 -4.307 -1.148 2.993 1.00 0.00 C ATOM 189 SG CYS A 17 -5.911 -1.016 2.129 1.00 0.00 S ATOM 0 H CYS A 17 -2.376 -0.759 4.436 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.045 0.096 1.771 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.792 -2.042 2.642 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.493 -1.284 4.058 1.00 0.00 H new ATOM 194 N SER A 18 -4.306 2.142 2.026 1.00 0.00 N ATOM 195 CA SER A 18 -5.004 3.414 2.102 1.00 0.00 C ATOM 196 C SER A 18 -5.654 3.701 0.753 1.00 0.00 C ATOM 197 O SER A 18 -4.967 3.799 -0.261 1.00 0.00 O ATOM 198 CB SER A 18 -4.028 4.532 2.478 1.00 0.00 C ATOM 199 OG SER A 18 -3.371 4.241 3.701 1.00 0.00 O ATOM 0 H SER A 18 -3.963 1.915 1.093 1.00 0.00 H new ATOM 0 HA SER A 18 -5.774 3.366 2.872 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.290 4.658 1.685 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.566 5.476 2.565 1.00 0.00 H new ATOM 0 HG SER A 18 -2.751 4.968 3.921 1.00 0.00 H new ATOM 205 N TRP A 19 -6.984 3.801 0.743 1.00 0.00 N ATOM 206 CA TRP A 19 -7.737 4.042 -0.489 1.00 0.00 C ATOM 207 C TRP A 19 -7.466 2.907 -1.483 1.00 0.00 C ATOM 208 O TRP A 19 -7.305 3.123 -2.688 1.00 0.00 O ATOM 209 CB TRP A 19 -7.366 5.407 -1.093 1.00 0.00 C ATOM 210 CG TRP A 19 -8.328 5.894 -2.135 1.00 0.00 C ATOM 211 CD1 TRP A 19 -8.021 6.325 -3.394 1.00 0.00 C ATOM 212 CD2 TRP A 19 -9.752 6.011 -2.008 1.00 0.00 C ATOM 213 NE1 TRP A 19 -9.165 6.697 -4.058 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.240 6.514 -3.229 1.00 0.00 C ATOM 215 CE3 TRP A 19 -10.662 5.737 -0.981 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.594 6.749 -3.450 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -12.006 5.971 -1.203 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.461 6.472 -2.428 1.00 0.00 C ATOM 0 H TRP A 19 -7.564 3.718 1.578 1.00 0.00 H new ATOM 0 HA TRP A 19 -8.803 4.062 -0.261 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -7.310 6.144 -0.292 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -6.372 5.339 -1.534 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -7.024 6.367 -3.808 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.207 7.052 -5.013 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.321 5.350 -0.032 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.948 7.136 -4.394 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -12.717 5.764 -0.417 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -13.518 6.644 -2.570 1.00 0.00 H new ATOM 229 N ASP A 20 -7.398 1.689 -0.938 1.00 0.00 N ATOM 230 CA ASP A 20 -7.134 0.467 -1.708 1.00 0.00 C ATOM 231 C ASP A 20 -5.711 0.454 -2.279 1.00 0.00 C ATOM 232 O ASP A 20 -5.306 -0.473 -2.970 1.00 0.00 O ATOM 233 CB ASP A 20 -8.184 0.278 -2.817 1.00 0.00 C ATOM 234 CG ASP A 20 -7.908 -0.924 -3.704 1.00 0.00 C ATOM 235 OD1 ASP A 20 -7.812 -2.048 -3.176 1.00 0.00 O ATOM 236 OD2 ASP A 20 -7.762 -0.729 -4.932 1.00 0.00 O ATOM 0 H ASP A 20 -7.526 1.520 0.060 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.213 -0.377 -1.023 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -9.168 0.167 -2.362 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -8.218 1.176 -3.434 1.00 0.00 H new ATOM 241 N LYS A 21 -4.938 1.471 -1.964 1.00 0.00 N ATOM 242 CA LYS A 21 -3.563 1.543 -2.430 1.00 0.00 C ATOM 243 C LYS A 21 -2.613 1.385 -1.258 1.00 0.00 C ATOM 244 O LYS A 21 -2.792 2.005 -0.214 1.00 0.00 O ATOM 245 CB LYS A 21 -3.271 2.872 -3.126 1.00 0.00 C ATOM 246 CG LYS A 21 -4.263 3.266 -4.216 1.00 0.00 C ATOM 247 CD LYS A 21 -4.018 2.517 -5.523 1.00 0.00 C ATOM 248 CE LYS A 21 -4.653 1.135 -5.525 1.00 0.00 C ATOM 249 NZ LYS A 21 -6.133 1.206 -5.380 1.00 0.00 N ATOM 0 H LYS A 21 -5.234 2.260 -1.389 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.418 0.736 -3.149 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.250 3.661 -2.374 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.274 2.823 -3.565 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.277 3.066 -3.870 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.194 4.339 -4.396 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.418 3.099 -6.353 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.945 2.421 -5.689 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.403 0.622 -6.453 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.236 0.542 -4.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.532 0.246 -5.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.372 1.643 -4.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.530 1.778 -6.152 1.00 0.00 H new ATOM 263 N CYS A 22 -1.603 0.568 -1.430 1.00 0.00 N ATOM 264 CA CYS A 22 -0.629 0.355 -0.375 1.00 0.00 C ATOM 265 C CYS A 22 0.514 1.350 -0.515 1.00 0.00 C ATOM 266 O CYS A 22 1.187 1.404 -1.550 1.00 0.00 O ATOM 267 CB CYS A 22 -0.113 -1.083 -0.389 1.00 0.00 C ATOM 268 SG CYS A 22 -1.438 -2.330 -0.316 1.00 0.00 S ATOM 0 H CYS A 22 -1.430 0.039 -2.285 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.114 0.518 0.587 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.475 -1.241 -1.293 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.559 -1.228 0.457 1.00 0.00 H new ATOM 273 N THR A 23 0.714 2.151 0.518 1.00 0.00 N ATOM 274 CA THR A 23 1.756 3.159 0.511 1.00 0.00 C ATOM 275 C THR A 23 2.839 2.841 1.531 1.00 0.00 C ATOM 276 O THR A 23 2.598 2.152 2.518 1.00 0.00 O ATOM 277 CB THR A 23 1.186 4.559 0.807 1.00 0.00 C ATOM 278 OG1 THR A 23 0.508 4.557 2.070 1.00 0.00 O ATOM 279 CG2 THR A 23 0.226 5.002 -0.287 1.00 0.00 C ATOM 0 H THR A 23 0.164 2.121 1.376 1.00 0.00 H new ATOM 0 HA THR A 23 2.190 3.154 -0.489 1.00 0.00 H new ATOM 0 HB THR A 23 2.019 5.261 0.841 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.150 5.451 2.251 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.161 5.993 -0.052 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.752 5.035 -1.241 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.602 4.296 -0.353 1.00 0.00 H new ATOM 287 N ARG A 24 4.022 3.370 1.297 1.00 0.00 N ATOM 288 CA ARG A 24 5.138 3.173 2.198 1.00 0.00 C ATOM 289 C ARG A 24 5.461 4.502 2.857 1.00 0.00 C ATOM 290 O ARG A 24 5.870 5.444 2.179 1.00 0.00 O ATOM 291 CB ARG A 24 6.353 2.617 1.431 1.00 0.00 C ATOM 292 CG ARG A 24 7.610 2.423 2.278 1.00 0.00 C ATOM 293 CD ARG A 24 8.424 3.707 2.383 1.00 0.00 C ATOM 294 NE ARG A 24 9.519 3.600 3.346 1.00 0.00 N ATOM 295 CZ ARG A 24 10.243 4.641 3.763 1.00 0.00 C ATOM 296 NH1 ARG A 24 9.975 5.864 3.311 1.00 0.00 N ATOM 297 NH2 ARG A 24 11.231 4.462 4.634 1.00 0.00 N ATOM 0 H ARG A 24 4.236 3.945 0.482 1.00 0.00 H new ATOM 0 HA ARG A 24 4.880 2.444 2.966 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.079 1.659 0.988 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.587 3.293 0.609 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.328 2.089 3.276 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.226 1.637 1.841 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.830 3.957 1.403 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.767 4.527 2.674 1.00 0.00 H new ATOM 0 HE ARG A 24 9.742 2.678 3.720 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.216 6.007 2.645 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.529 6.659 3.631 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.438 3.527 4.986 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.782 5.260 4.951 1.00 0.00 H new ATOM 311 N ASN A 25 5.258 4.576 4.170 1.00 0.00 N ATOM 312 CA ASN A 25 5.518 5.801 4.931 1.00 0.00 C ATOM 313 C ASN A 25 4.682 6.955 4.373 1.00 0.00 C ATOM 314 O ASN A 25 5.113 8.103 4.351 1.00 0.00 O ATOM 315 CB ASN A 25 7.013 6.136 4.881 1.00 0.00 C ATOM 316 CG ASN A 25 7.487 7.075 5.985 1.00 0.00 C ATOM 317 OD1 ASN A 25 8.676 7.378 6.070 1.00 0.00 O ATOM 318 ND2 ASN A 25 6.580 7.536 6.836 1.00 0.00 N ATOM 0 H ASN A 25 4.913 3.799 4.734 1.00 0.00 H new ATOM 0 HA ASN A 25 5.232 5.646 5.971 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.583 5.209 4.941 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.239 6.588 3.915 1.00 0.00 H new ATOM 0 HD21 ASN A 25 6.860 8.163 7.590 1.00 0.00 H new ATOM 0 HD22 ASN A 25 5.602 7.264 6.736 1.00 0.00 H new ATOM 325 N GLY A 26 3.479 6.622 3.926 1.00 0.00 N ATOM 326 CA GLY A 26 2.577 7.616 3.370 1.00 0.00 C ATOM 327 C GLY A 26 2.943 8.030 1.955 1.00 0.00 C ATOM 328 O GLY A 26 2.440 9.029 1.446 1.00 0.00 O ATOM 0 H GLY A 26 3.107 5.672 3.938 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.562 7.219 3.375 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.578 8.497 4.011 1.00 0.00 H new ATOM 332 N LEU A 27 3.807 7.258 1.309 1.00 0.00 N ATOM 333 CA LEU A 27 4.219 7.557 -0.053 1.00 0.00 C ATOM 334 C LEU A 27 3.861 6.376 -0.953 1.00 0.00 C ATOM 335 O LEU A 27 4.226 5.237 -0.659 1.00 0.00 O ATOM 336 CB LEU A 27 5.731 7.838 -0.093 1.00 0.00 C ATOM 337 CG LEU A 27 6.214 8.821 -1.173 1.00 0.00 C ATOM 338 CD1 LEU A 27 6.103 8.217 -2.565 1.00 0.00 C ATOM 339 CD2 LEU A 27 5.433 10.124 -1.095 1.00 0.00 C ATOM 0 H LEU A 27 4.235 6.422 1.707 1.00 0.00 H new ATOM 0 HA LEU A 27 3.700 8.446 -0.412 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.033 8.224 0.881 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.251 6.891 -0.235 1.00 0.00 H new ATOM 0 HG LEU A 27 7.267 9.031 -0.984 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.453 8.938 -3.304 1.00 0.00 H new ATOM 0 HD12 LEU A 27 6.714 7.316 -2.620 1.00 0.00 H new ATOM 0 HD13 LEU A 27 5.063 7.963 -2.770 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.788 10.808 -1.866 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.373 9.923 -1.249 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.578 10.577 -0.114 1.00 0.00 H new ATOM 351 N PRO A 28 3.118 6.623 -2.043 1.00 0.00 N ATOM 352 CA PRO A 28 2.686 5.575 -2.980 1.00 0.00 C ATOM 353 C PRO A 28 3.838 4.966 -3.773 1.00 0.00 C ATOM 354 O PRO A 28 3.933 5.133 -4.986 1.00 0.00 O ATOM 355 CB PRO A 28 1.703 6.295 -3.918 1.00 0.00 C ATOM 356 CG PRO A 28 1.394 7.593 -3.251 1.00 0.00 C ATOM 357 CD PRO A 28 2.608 7.941 -2.441 1.00 0.00 C ATOM 0 HA PRO A 28 2.244 4.732 -2.449 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.145 6.455 -4.902 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.799 5.705 -4.067 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.180 8.368 -3.987 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.513 7.505 -2.615 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.339 8.498 -3.026 1.00 0.00 H new ATOM 0 HD3 PRO A 28 2.356 8.556 -1.577 1.00 0.00 H new ATOM 365 N VAL A 29 4.703 4.254 -3.072 1.00 0.00 N ATOM 366 CA VAL A 29 5.849 3.604 -3.689 1.00 0.00 C ATOM 367 C VAL A 29 5.462 2.210 -4.164 1.00 0.00 C ATOM 368 O VAL A 29 5.846 1.778 -5.248 1.00 0.00 O ATOM 369 CB VAL A 29 7.037 3.492 -2.705 1.00 0.00 C ATOM 370 CG1 VAL A 29 8.256 2.891 -3.391 1.00 0.00 C ATOM 371 CG2 VAL A 29 7.376 4.849 -2.110 1.00 0.00 C ATOM 0 H VAL A 29 4.633 4.110 -2.065 1.00 0.00 H new ATOM 0 HA VAL A 29 6.159 4.216 -4.536 1.00 0.00 H new ATOM 0 HB VAL A 29 6.739 2.827 -1.894 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.078 2.823 -2.678 1.00 0.00 H new ATOM 0 HG12 VAL A 29 8.012 1.895 -3.760 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.552 3.525 -4.227 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.214 4.745 -1.421 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.646 5.539 -2.909 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.511 5.237 -1.572 1.00 0.00 H new TER 381 VAL A 29