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 180:sc= 1.06 USER MOD Set 1.2: A 23 THR OG1 : rot 84:sc= -0.765 USER MOD Single : A 1 CYS N :NH3+ -161:sc= 0 (180deg=-0.148) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.997! USER MOD Single : A 11 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -62:sc= 1.04 USER MOD Single : A 25 ASN : amide:sc= -1.56 K(o=-1.6,f=-1!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.488 -2.889 -2.475 1.00 0.00 N ATOM 2 CA CYS A 1 3.417 -3.725 -1.962 1.00 0.00 C ATOM 3 C CYS A 1 2.812 -4.504 -3.132 1.00 0.00 C ATOM 4 O CYS A 1 2.490 -5.683 -2.996 1.00 0.00 O ATOM 5 CB CYS A 1 2.363 -2.901 -1.219 1.00 0.00 C ATOM 6 SG CYS A 1 2.981 -2.016 0.258 1.00 0.00 S ATOM 0 H3 CYS A 1 5.112 -2.605 -1.693 1.00 0.00 H new ATOM 0 HA CYS A 1 3.818 -4.426 -1.230 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.938 -2.173 -1.910 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.552 -3.563 -0.915 1.00 0.00 H new ATOM 11 N GLY A 2 2.677 -3.813 -4.254 1.00 0.00 N ATOM 12 CA GLY A 2 2.117 -4.425 -5.447 1.00 0.00 C ATOM 13 C GLY A 2 0.588 -4.395 -5.412 1.00 0.00 C ATOM 14 O GLY A 2 -0.065 -4.681 -6.414 1.00 0.00 O ATOM 0 H GLY A 2 2.946 -2.835 -4.362 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.474 -3.899 -6.332 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.462 -5.456 -5.528 1.00 0.00 H new ATOM 18 N GLU A 3 0.061 -4.046 -4.247 1.00 0.00 N ATOM 19 CA GLU A 3 -1.379 -3.975 -4.069 1.00 0.00 C ATOM 20 C GLU A 3 -1.855 -2.524 -4.158 1.00 0.00 C ATOM 21 O GLU A 3 -1.041 -1.602 -4.201 1.00 0.00 O ATOM 22 CB GLU A 3 -1.799 -4.609 -2.741 1.00 0.00 C ATOM 23 CG GLU A 3 -1.760 -3.582 -1.607 1.00 0.00 C ATOM 24 CD GLU A 3 -1.995 -4.253 -0.252 1.00 0.00 C ATOM 25 OE1 GLU A 3 -1.424 -3.747 0.738 1.00 0.00 O ATOM 26 OE2 GLU A 3 -2.741 -5.256 -0.237 1.00 0.00 O ATOM 0 H GLU A 3 0.606 -3.810 -3.418 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.852 -4.542 -4.871 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -2.805 -5.018 -2.831 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.136 -5.442 -2.506 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.795 -3.075 -1.603 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -2.520 -2.819 -1.776 1.00 0.00 H new ATOM 33 N THR A 4 -3.170 -2.365 -4.183 1.00 0.00 N ATOM 34 CA THR A 4 -3.763 -1.042 -4.266 1.00 0.00 C ATOM 35 C THR A 4 -4.829 -0.865 -3.183 1.00 0.00 C ATOM 36 O THR A 4 -5.532 -1.814 -2.839 1.00 0.00 O ATOM 37 CB THR A 4 -4.302 -0.854 -5.686 1.00 0.00 C ATOM 38 OG1 THR A 4 -5.215 -1.934 -5.856 1.00 0.00 O ATOM 39 CG2 THR A 4 -3.235 -1.095 -6.755 1.00 0.00 C ATOM 0 H THR A 4 -3.842 -3.132 -4.147 1.00 0.00 H new ATOM 0 HA THR A 4 -3.022 -0.265 -4.078 1.00 0.00 H new ATOM 0 HB THR A 4 -4.699 0.155 -5.792 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.613 -1.888 -6.750 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.671 -0.948 -7.743 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.413 -0.394 -6.613 1.00 0.00 H new ATOM 0 HG23 THR A 4 -2.860 -2.115 -6.671 1.00 0.00 H new ATOM 47 N CYS A 5 -4.915 0.355 -2.676 1.00 0.00 N ATOM 48 CA CYS A 5 -5.883 0.668 -1.638 1.00 0.00 C ATOM 49 C CYS A 5 -6.994 1.519 -2.258 1.00 0.00 C ATOM 50 O CYS A 5 -7.267 2.624 -1.793 1.00 0.00 O ATOM 51 CB CYS A 5 -5.228 1.366 -0.445 1.00 0.00 C ATOM 52 SG CYS A 5 -4.617 3.057 -0.785 1.00 0.00 S ATOM 0 H CYS A 5 -4.330 1.139 -2.964 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.310 -0.255 -1.245 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.949 1.413 0.371 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.394 0.756 -0.099 1.00 0.00 H new ATOM 57 N VAL A 6 -7.604 0.971 -3.299 1.00 0.00 N ATOM 58 CA VAL A 6 -8.678 1.666 -3.988 1.00 0.00 C ATOM 59 C VAL A 6 -9.813 1.947 -3.001 1.00 0.00 C ATOM 60 O VAL A 6 -10.592 2.878 -3.194 1.00 0.00 O ATOM 61 CB VAL A 6 -9.130 0.856 -5.204 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.567 1.210 -5.596 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.175 1.056 -6.382 1.00 0.00 C ATOM 0 H VAL A 6 -7.375 0.054 -3.682 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.330 2.627 -4.366 1.00 0.00 H new ATOM 0 HB VAL A 6 -9.108 -0.199 -4.931 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.863 0.620 -6.463 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.236 0.992 -4.763 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.627 2.270 -5.841 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.520 0.469 -7.233 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.150 2.111 -6.655 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.174 0.731 -6.098 1.00 0.00 H new ATOM 73 N GLY A 7 -9.869 1.124 -1.964 1.00 0.00 N ATOM 74 CA GLY A 7 -10.896 1.272 -0.946 1.00 0.00 C ATOM 75 C GLY A 7 -10.477 2.297 0.110 1.00 0.00 C ATOM 76 O GLY A 7 -11.320 2.996 0.670 1.00 0.00 O ATOM 0 H GLY A 7 -9.220 0.353 -1.807 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.831 1.585 -1.410 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.083 0.309 -0.470 1.00 0.00 H new ATOM 80 N GLY A 8 -9.161 2.305 0.385 1.00 0.00 N ATOM 81 CA GLY A 8 -8.620 3.264 1.333 1.00 0.00 C ATOM 82 C GLY A 8 -7.833 2.559 2.439 1.00 0.00 C ATOM 83 O GLY A 8 -7.569 3.144 3.488 1.00 0.00 O ATOM 0 H GLY A 8 -8.477 1.672 -0.029 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.971 3.968 0.813 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.432 3.844 1.773 1.00 0.00 H new ATOM 87 N THR A 9 -7.479 1.311 2.166 1.00 0.00 N ATOM 88 CA THR A 9 -6.727 0.520 3.124 1.00 0.00 C ATOM 89 C THR A 9 -5.843 -0.497 2.400 1.00 0.00 C ATOM 90 O THR A 9 -6.133 -0.882 1.268 1.00 0.00 O ATOM 91 CB THR A 9 -7.723 -0.122 4.092 1.00 0.00 C ATOM 92 OG1 THR A 9 -8.706 0.888 4.299 1.00 0.00 O ATOM 93 CG2 THR A 9 -7.125 -0.350 5.482 1.00 0.00 C ATOM 0 H THR A 9 -7.700 0.829 1.295 1.00 0.00 H new ATOM 0 HA THR A 9 -6.045 1.143 3.702 1.00 0.00 H new ATOM 0 HB THR A 9 -8.064 -1.073 3.683 1.00 0.00 H new ATOM 0 HG1 THR A 9 -9.392 0.555 4.914 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.873 -0.807 6.129 1.00 0.00 H new ATOM 0 HG22 THR A 9 -6.261 -1.010 5.403 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.814 0.605 5.905 1.00 0.00 H new ATOM 101 N CYS A 10 -4.782 -0.903 3.082 1.00 0.00 N ATOM 102 CA CYS A 10 -3.853 -1.868 2.517 1.00 0.00 C ATOM 103 C CYS A 10 -3.991 -3.178 3.294 1.00 0.00 C ATOM 104 O CYS A 10 -4.147 -3.168 4.514 1.00 0.00 O ATOM 105 CB CYS A 10 -2.416 -1.344 2.531 1.00 0.00 C ATOM 106 SG CYS A 10 -2.119 0.115 1.467 1.00 0.00 S ATOM 0 H CYS A 10 -4.545 -0.582 4.021 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.096 -2.041 1.469 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.147 -1.089 3.556 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.749 -2.147 2.217 1.00 0.00 H new ATOM 111 N ASN A 11 -3.928 -4.276 2.555 1.00 0.00 N ATOM 112 CA ASN A 11 -4.044 -5.593 3.159 1.00 0.00 C ATOM 113 C ASN A 11 -2.653 -6.093 3.553 1.00 0.00 C ATOM 114 O ASN A 11 -2.487 -6.716 4.600 1.00 0.00 O ATOM 115 CB ASN A 11 -4.648 -6.599 2.177 1.00 0.00 C ATOM 116 CG ASN A 11 -6.163 -6.416 2.067 1.00 0.00 C ATOM 117 OD1 ASN A 11 -6.737 -5.460 2.562 1.00 0.00 O ATOM 118 ND2 ASN A 11 -6.777 -7.384 1.392 1.00 0.00 N ATOM 0 H ASN A 11 -3.798 -4.281 1.543 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.692 -5.508 4.031 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -4.191 -6.474 1.195 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.424 -7.614 2.506 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.788 -7.354 1.263 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.236 -8.157 1.003 1.00 0.00 H new ATOM 125 N THR A 12 -1.689 -5.801 2.692 1.00 0.00 N ATOM 126 CA THR A 12 -0.317 -6.213 2.937 1.00 0.00 C ATOM 127 C THR A 12 0.244 -5.497 4.167 1.00 0.00 C ATOM 128 O THR A 12 -0.060 -4.328 4.401 1.00 0.00 O ATOM 129 CB THR A 12 0.489 -5.954 1.662 1.00 0.00 C ATOM 130 OG1 THR A 12 0.041 -6.959 0.758 1.00 0.00 O ATOM 131 CG2 THR A 12 1.979 -6.250 1.842 1.00 0.00 C ATOM 0 H THR A 12 -1.831 -5.284 1.824 1.00 0.00 H new ATOM 0 HA THR A 12 -0.258 -7.277 3.165 1.00 0.00 H new ATOM 0 HB THR A 12 0.360 -4.916 1.355 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.511 -6.864 -0.096 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.505 -6.050 0.909 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.384 -5.615 2.630 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.112 -7.297 2.116 1.00 0.00 H new ATOM 139 N PRO A 13 1.067 -6.241 4.935 1.00 0.00 N ATOM 140 CA PRO A 13 1.473 -5.790 6.255 1.00 0.00 C ATOM 141 C PRO A 13 2.516 -4.674 6.156 1.00 0.00 C ATOM 142 O PRO A 13 3.500 -4.802 5.428 1.00 0.00 O ATOM 143 CB PRO A 13 1.997 -7.033 6.953 1.00 0.00 C ATOM 144 CG PRO A 13 2.311 -8.028 5.847 1.00 0.00 C ATOM 145 CD PRO A 13 1.436 -7.629 4.669 1.00 0.00 C ATOM 0 HA PRO A 13 0.651 -5.350 6.820 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.887 -6.806 7.539 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.255 -7.436 7.643 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.367 -7.994 5.579 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.096 -9.048 6.166 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.975 -7.722 3.726 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.555 -8.266 4.597 1.00 0.00 H new ATOM 153 N GLY A 14 2.266 -3.606 6.899 1.00 0.00 N ATOM 154 CA GLY A 14 3.171 -2.469 6.905 1.00 0.00 C ATOM 155 C GLY A 14 3.030 -1.650 5.620 1.00 0.00 C ATOM 156 O GLY A 14 3.886 -0.823 5.310 1.00 0.00 O ATOM 0 H GLY A 14 1.449 -3.504 7.501 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.961 -1.837 7.768 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.199 -2.818 7.007 1.00 0.00 H new ATOM 160 N CYS A 15 1.943 -1.908 4.907 1.00 0.00 N ATOM 161 CA CYS A 15 1.679 -1.205 3.664 1.00 0.00 C ATOM 162 C CYS A 15 0.702 -0.065 3.955 1.00 0.00 C ATOM 163 O CYS A 15 -0.355 -0.284 4.544 1.00 0.00 O ATOM 164 CB CYS A 15 1.150 -2.148 2.582 1.00 0.00 C ATOM 165 SG CYS A 15 2.401 -3.277 1.868 1.00 0.00 S ATOM 0 H CYS A 15 1.235 -2.595 5.167 1.00 0.00 H new ATOM 0 HA CYS A 15 2.609 -0.794 3.272 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.341 -2.745 3.004 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.719 -1.551 1.778 1.00 0.00 H new ATOM 170 N THR A 16 1.090 1.128 3.529 1.00 0.00 N ATOM 171 CA THR A 16 0.261 2.303 3.736 1.00 0.00 C ATOM 172 C THR A 16 -0.618 2.559 2.511 1.00 0.00 C ATOM 173 O THR A 16 -0.252 2.197 1.393 1.00 0.00 O ATOM 174 CB THR A 16 1.181 3.476 4.080 1.00 0.00 C ATOM 175 OG1 THR A 16 2.045 3.582 2.951 1.00 0.00 O ATOM 176 CG2 THR A 16 2.124 3.160 5.242 1.00 0.00 C ATOM 0 H THR A 16 1.968 1.306 3.041 1.00 0.00 H new ATOM 0 HA THR A 16 -0.429 2.158 4.567 1.00 0.00 H new ATOM 0 HB THR A 16 0.578 4.349 4.330 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.674 4.320 3.089 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.754 4.026 5.445 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.539 2.921 6.130 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.751 2.308 4.980 1.00 0.00 H new ATOM 184 N CYS A 17 -1.760 3.182 2.761 1.00 0.00 N ATOM 185 CA CYS A 17 -2.695 3.490 1.692 1.00 0.00 C ATOM 186 C CYS A 17 -2.178 4.721 0.943 1.00 0.00 C ATOM 187 O CYS A 17 -2.389 5.851 1.379 1.00 0.00 O ATOM 188 CB CYS A 17 -4.114 3.700 2.224 1.00 0.00 C ATOM 189 SG CYS A 17 -5.376 4.017 0.938 1.00 0.00 S ATOM 0 H CYS A 17 -2.059 3.482 3.689 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.757 2.646 1.005 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.408 2.818 2.792 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.106 4.539 2.920 1.00 0.00 H new ATOM 194 N SER A 18 -1.512 4.458 -0.171 1.00 0.00 N ATOM 195 CA SER A 18 -1.067 5.530 -1.047 1.00 0.00 C ATOM 196 C SER A 18 -1.959 5.594 -2.289 1.00 0.00 C ATOM 197 O SER A 18 -1.500 5.336 -3.401 1.00 0.00 O ATOM 198 CB SER A 18 0.395 5.338 -1.453 1.00 0.00 C ATOM 199 OG SER A 18 0.752 6.155 -2.565 1.00 0.00 O ATOM 0 H SER A 18 -1.269 3.519 -0.488 1.00 0.00 H new ATOM 0 HA SER A 18 -1.144 6.471 -0.503 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.040 5.575 -0.607 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.568 4.291 -1.702 1.00 0.00 H new ATOM 0 HG SER A 18 0.207 5.908 -3.341 1.00 0.00 H new ATOM 205 N TRP A 19 -3.217 5.939 -2.058 1.00 0.00 N ATOM 206 CA TRP A 19 -4.206 5.919 -3.122 1.00 0.00 C ATOM 207 C TRP A 19 -3.522 6.379 -4.412 1.00 0.00 C ATOM 208 O TRP A 19 -2.608 7.201 -4.375 1.00 0.00 O ATOM 209 CB TRP A 19 -5.423 6.770 -2.755 1.00 0.00 C ATOM 210 CG TRP A 19 -6.764 6.120 -3.103 1.00 0.00 C ATOM 211 CD1 TRP A 19 -7.486 5.269 -2.361 1.00 0.00 C ATOM 212 CD2 TRP A 19 -7.519 6.304 -4.319 1.00 0.00 C ATOM 213 NE1 TRP A 19 -8.646 4.893 -3.007 1.00 0.00 N ATOM 214 CE2 TRP A 19 -8.667 5.542 -4.236 1.00 0.00 C ATOM 215 CE3 TRP A 19 -7.241 7.089 -5.452 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -9.628 5.490 -5.252 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -8.212 7.026 -6.460 1.00 0.00 C ATOM 218 CH2 TRP A 19 -9.372 6.264 -6.391 1.00 0.00 C ATOM 0 H TRP A 19 -3.574 6.234 -1.149 1.00 0.00 H new ATOM 0 HA TRP A 19 -4.591 4.910 -3.272 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.399 6.979 -1.685 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.351 7.729 -3.268 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -7.196 4.921 -1.380 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.357 4.256 -2.648 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -6.350 7.693 -5.538 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -10.519 4.886 -5.163 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -8.047 7.611 -7.353 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -10.073 6.269 -7.212 1.00 0.00 H new ATOM 229 N PRO A 20 -4.004 5.814 -5.551 1.00 0.00 N ATOM 230 CA PRO A 20 -4.958 4.719 -5.497 1.00 0.00 C ATOM 231 C PRO A 20 -4.269 3.412 -5.099 1.00 0.00 C ATOM 232 O PRO A 20 -4.935 2.429 -4.776 1.00 0.00 O ATOM 233 CB PRO A 20 -5.574 4.666 -6.886 1.00 0.00 C ATOM 234 CG PRO A 20 -4.619 5.422 -7.795 1.00 0.00 C ATOM 235 CD PRO A 20 -3.656 6.201 -6.915 1.00 0.00 C ATOM 0 HA PRO A 20 -5.728 4.868 -4.739 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.697 3.636 -7.219 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.563 5.123 -6.892 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.074 4.730 -8.437 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.170 6.098 -8.450 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.620 5.952 -7.145 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.766 7.275 -7.062 1.00 0.00 H new ATOM 243 N VAL A 21 -2.945 3.443 -5.135 1.00 0.00 N ATOM 244 CA VAL A 21 -2.163 2.238 -4.916 1.00 0.00 C ATOM 245 C VAL A 21 -1.688 2.201 -3.462 1.00 0.00 C ATOM 246 O VAL A 21 -1.966 3.118 -2.691 1.00 0.00 O ATOM 247 CB VAL A 21 -1.012 2.172 -5.922 1.00 0.00 C ATOM 248 CG1 VAL A 21 0.126 3.111 -5.517 1.00 0.00 C ATOM 249 CG2 VAL A 21 -0.507 0.737 -6.084 1.00 0.00 C ATOM 0 H VAL A 21 -2.394 4.283 -5.312 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.774 1.351 -5.081 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.393 2.505 -6.888 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.931 3.044 -6.249 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.244 4.135 -5.477 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.503 2.823 -4.536 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.311 0.718 -6.804 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.152 0.365 -5.123 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.319 0.104 -6.441 1.00 0.00 H new ATOM 259 N CYS A 22 -0.980 1.131 -3.131 1.00 0.00 N ATOM 260 CA CYS A 22 -0.464 0.962 -1.784 1.00 0.00 C ATOM 261 C CYS A 22 1.023 1.318 -1.790 1.00 0.00 C ATOM 262 O CYS A 22 1.624 1.470 -2.853 1.00 0.00 O ATOM 263 CB CYS A 22 -0.710 -0.454 -1.257 1.00 0.00 C ATOM 264 SG CYS A 22 -2.291 -0.677 -0.363 1.00 0.00 S ATOM 0 H CYS A 22 -0.752 0.372 -3.773 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.993 1.629 -1.104 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.683 -1.149 -2.096 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.109 -0.726 -0.591 1.00 0.00 H new ATOM 269 N THR A 23 1.575 1.441 -0.592 1.00 0.00 N ATOM 270 CA THR A 23 2.981 1.777 -0.447 1.00 0.00 C ATOM 271 C THR A 23 3.575 1.071 0.774 1.00 0.00 C ATOM 272 O THR A 23 2.842 0.516 1.592 1.00 0.00 O ATOM 273 CB THR A 23 3.100 3.301 -0.384 1.00 0.00 C ATOM 274 OG1 THR A 23 1.881 3.719 0.225 1.00 0.00 O ATOM 275 CG2 THR A 23 3.065 3.949 -1.769 1.00 0.00 C ATOM 0 H THR A 23 1.074 1.314 0.287 1.00 0.00 H new ATOM 0 HA THR A 23 3.561 1.426 -1.301 1.00 0.00 H new ATOM 0 HB THR A 23 4.028 3.572 0.120 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.965 3.659 1.200 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.153 5.031 -1.667 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.894 3.572 -2.368 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.123 3.706 -2.261 1.00 0.00 H new ATOM 283 N ARG A 24 4.896 1.114 0.858 1.00 0.00 N ATOM 284 CA ARG A 24 5.597 0.485 1.965 1.00 0.00 C ATOM 285 C ARG A 24 6.825 1.310 2.354 1.00 0.00 C ATOM 286 O ARG A 24 7.726 1.509 1.540 1.00 0.00 O ATOM 287 CB ARG A 24 6.038 -0.934 1.603 1.00 0.00 C ATOM 288 CG ARG A 24 7.066 -1.462 2.605 1.00 0.00 C ATOM 289 CD ARG A 24 6.972 -2.983 2.738 1.00 0.00 C ATOM 290 NE ARG A 24 8.089 -3.489 3.566 1.00 0.00 N ATOM 291 CZ ARG A 24 9.303 -3.793 3.087 1.00 0.00 C ATOM 292 NH1 ARG A 24 9.564 -3.644 1.781 1.00 0.00 N ATOM 293 NH2 ARG A 24 10.256 -4.246 3.913 1.00 0.00 N ATOM 0 H ARG A 24 5.500 1.575 0.177 1.00 0.00 H new ATOM 0 HA ARG A 24 4.907 0.435 2.808 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.171 -1.594 1.584 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.466 -0.941 0.600 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.069 -1.183 2.283 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.903 -0.998 3.578 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.019 -3.258 3.190 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.002 -3.445 1.751 1.00 0.00 H new ATOM 0 HE ARG A 24 7.924 -3.614 4.565 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.839 -3.299 1.152 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.488 -3.875 1.416 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.058 -4.360 4.907 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.180 -4.477 3.548 1.00 0.00 H new ATOM 307 N ASN A 25 6.822 1.768 3.597 1.00 0.00 N ATOM 308 CA ASN A 25 7.925 2.567 4.103 1.00 0.00 C ATOM 309 C ASN A 25 8.104 3.801 3.216 1.00 0.00 C ATOM 310 O ASN A 25 9.186 4.384 3.169 1.00 0.00 O ATOM 311 CB ASN A 25 9.234 1.775 4.081 1.00 0.00 C ATOM 312 CG ASN A 25 10.325 2.498 4.874 1.00 0.00 C ATOM 313 OD1 ASN A 25 10.990 3.398 4.386 1.00 0.00 O ATOM 314 ND2 ASN A 25 10.472 2.056 6.119 1.00 0.00 N ATOM 0 H ASN A 25 6.073 1.601 4.269 1.00 0.00 H new ATOM 0 HA ASN A 25 7.693 2.851 5.129 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.070 0.783 4.502 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.561 1.634 3.051 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.175 2.474 6.729 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.882 1.299 6.464 1.00 0.00 H new ATOM 321 N GLY A 26 7.026 4.163 2.536 1.00 0.00 N ATOM 322 CA GLY A 26 7.051 5.317 1.654 1.00 0.00 C ATOM 323 C GLY A 26 7.617 4.947 0.282 1.00 0.00 C ATOM 324 O GLY A 26 8.130 5.805 -0.435 1.00 0.00 O ATOM 0 H GLY A 26 6.130 3.677 2.578 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.042 5.714 1.540 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.656 6.107 2.100 1.00 0.00 H new ATOM 328 N LEU A 27 7.505 3.667 -0.043 1.00 0.00 N ATOM 329 CA LEU A 27 7.999 3.172 -1.317 1.00 0.00 C ATOM 330 C LEU A 27 7.109 2.023 -1.793 1.00 0.00 C ATOM 331 O LEU A 27 6.862 1.075 -1.049 1.00 0.00 O ATOM 332 CB LEU A 27 9.479 2.799 -1.209 1.00 0.00 C ATOM 333 CG LEU A 27 10.413 3.901 -0.703 1.00 0.00 C ATOM 334 CD1 LEU A 27 11.741 3.314 -0.220 1.00 0.00 C ATOM 335 CD2 LEU A 27 10.616 4.980 -1.768 1.00 0.00 C ATOM 0 H LEU A 27 7.079 2.958 0.554 1.00 0.00 H new ATOM 0 HA LEU A 27 7.945 3.953 -2.076 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.569 1.940 -0.544 1.00 0.00 H new ATOM 0 HB3 LEU A 27 9.825 2.479 -2.192 1.00 0.00 H new ATOM 0 HG LEU A 27 9.942 4.381 0.155 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.387 4.118 0.134 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.554 2.613 0.594 1.00 0.00 H new ATOM 0 HD13 LEU A 27 12.229 2.793 -1.043 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.284 5.751 -1.383 1.00 0.00 H new ATOM 0 HD22 LEU A 27 11.055 4.533 -2.660 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.654 5.427 -2.021 1.00 0.00 H new ATOM 347 N PRO A 28 6.642 2.147 -3.053 1.00 0.00 N ATOM 348 CA PRO A 28 5.593 1.275 -3.553 1.00 0.00 C ATOM 349 C PRO A 28 6.140 -0.122 -3.856 1.00 0.00 C ATOM 350 O PRO A 28 6.430 -0.443 -5.008 1.00 0.00 O ATOM 351 CB PRO A 28 5.048 1.979 -4.784 1.00 0.00 C ATOM 352 CG PRO A 28 6.121 2.972 -5.203 1.00 0.00 C ATOM 353 CD PRO A 28 6.926 3.266 -3.947 1.00 0.00 C ATOM 0 HA PRO A 28 4.801 1.109 -2.823 1.00 0.00 H new ATOM 0 HB2 PRO A 28 4.841 1.266 -5.583 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.110 2.488 -4.560 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.755 2.555 -5.985 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.676 3.882 -5.604 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.991 3.336 -4.167 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.630 4.215 -3.500 1.00 0.00 H new ATOM 361 N VAL A 29 6.264 -0.916 -2.802 1.00 0.00 N ATOM 362 CA VAL A 29 6.771 -2.270 -2.941 1.00 0.00 C ATOM 363 C VAL A 29 5.756 -3.253 -2.352 1.00 0.00 C ATOM 364 O VAL A 29 6.134 -4.292 -1.813 1.00 0.00 O ATOM 365 CB VAL A 29 8.154 -2.380 -2.296 1.00 0.00 C ATOM 366 CG1 VAL A 29 9.193 -1.582 -3.086 1.00 0.00 C ATOM 367 CG2 VAL A 29 8.114 -1.932 -0.834 1.00 0.00 C ATOM 0 H VAL A 29 6.022 -0.647 -1.848 1.00 0.00 H new ATOM 0 HA VAL A 29 6.897 -2.525 -3.993 1.00 0.00 H new ATOM 0 HB VAL A 29 8.451 -3.429 -2.317 1.00 0.00 H new ATOM 0 HG11 VAL A 29 10.167 -1.677 -2.606 1.00 0.00 H new ATOM 0 HG12 VAL A 29 9.251 -1.968 -4.104 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.902 -0.532 -3.112 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.110 -2.020 -0.399 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.785 -0.894 -0.780 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.419 -2.562 -0.279 1.00 0.00 H new