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 63:sc= 0.328 USER MOD Set 1.2: A 18 SER OG : rot -140:sc= 1.02 USER MOD Set 1.3: A 23 THR OG1 : rot -109:sc= 1.49 USER MOD Single : A 1 CYS N :NH3+ 177:sc= 0.171 (180deg=0.137) 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= 1.21 K(o=1.2,f=-0.086) USER MOD Single : A 12 THR OG1 : rot 90:sc= 1.22 USER MOD Single : A 25 ASN : amide:sc= -0.19 X(o=-0.19,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.020 1.959 -5.611 1.00 0.00 N ATOM 2 CA CYS A 1 4.278 0.537 -5.472 1.00 0.00 C ATOM 3 C CYS A 1 3.870 -0.200 -6.733 1.00 0.00 C ATOM 4 O CYS A 1 4.440 -1.232 -7.069 1.00 0.00 O ATOM 5 CB CYS A 1 3.508 -0.018 -4.267 1.00 0.00 C ATOM 6 SG CYS A 1 3.656 1.026 -2.783 1.00 0.00 S ATOM 0 H3 CYS A 1 4.257 2.443 -4.722 1.00 0.00 H new ATOM 0 HA CYS A 1 5.346 0.389 -5.312 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.455 -0.117 -4.531 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.875 -1.019 -4.038 1.00 0.00 H new ATOM 11 N GLY A 2 2.854 0.332 -7.413 1.00 0.00 N ATOM 12 CA GLY A 2 2.354 -0.312 -8.616 1.00 0.00 C ATOM 13 C GLY A 2 1.752 -1.651 -8.263 1.00 0.00 C ATOM 14 O GLY A 2 1.773 -2.597 -9.044 1.00 0.00 O ATOM 0 H GLY A 2 2.372 1.192 -7.153 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.605 0.320 -9.094 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.164 -0.444 -9.333 1.00 0.00 H new ATOM 18 N GLU A 3 1.239 -1.707 -7.045 1.00 0.00 N ATOM 19 CA GLU A 3 0.645 -2.904 -6.495 1.00 0.00 C ATOM 20 C GLU A 3 -0.724 -2.588 -5.918 1.00 0.00 C ATOM 21 O GLU A 3 -0.966 -1.477 -5.440 1.00 0.00 O ATOM 22 CB GLU A 3 1.567 -3.461 -5.407 1.00 0.00 C ATOM 23 CG GLU A 3 1.001 -4.643 -4.650 1.00 0.00 C ATOM 24 CD GLU A 3 1.993 -5.241 -3.678 1.00 0.00 C ATOM 25 OE1 GLU A 3 2.529 -4.499 -2.826 1.00 0.00 O ATOM 26 OE2 GLU A 3 2.234 -6.460 -3.752 1.00 0.00 O ATOM 0 H GLU A 3 1.225 -0.911 -6.407 1.00 0.00 H new ATOM 0 HA GLU A 3 0.521 -3.649 -7.281 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.511 -3.757 -5.865 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.793 -2.665 -4.697 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.110 -4.329 -4.106 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.688 -5.408 -5.360 1.00 0.00 H new ATOM 33 N THR A 4 -1.606 -3.565 -5.957 1.00 0.00 N ATOM 34 CA THR A 4 -2.943 -3.400 -5.427 1.00 0.00 C ATOM 35 C THR A 4 -3.127 -4.227 -4.169 1.00 0.00 C ATOM 36 O THR A 4 -2.613 -5.339 -4.066 1.00 0.00 O ATOM 37 CB THR A 4 -4.026 -3.806 -6.442 1.00 0.00 C ATOM 38 OG1 THR A 4 -3.711 -5.079 -7.020 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.174 -2.765 -7.541 1.00 0.00 C ATOM 0 H THR A 4 -1.419 -4.486 -6.353 1.00 0.00 H new ATOM 0 HA THR A 4 -3.056 -2.340 -5.202 1.00 0.00 H new ATOM 0 HB THR A 4 -4.973 -3.875 -5.907 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.408 -5.328 -7.663 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.947 -3.082 -8.241 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.454 -1.808 -7.100 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.227 -2.657 -8.070 1.00 0.00 H new ATOM 47 N CYS A 5 -3.885 -3.702 -3.226 1.00 0.00 N ATOM 48 CA CYS A 5 -4.148 -4.432 -1.999 1.00 0.00 C ATOM 49 C CYS A 5 -5.626 -4.721 -1.897 1.00 0.00 C ATOM 50 O CYS A 5 -6.255 -4.522 -0.860 1.00 0.00 O ATOM 51 CB CYS A 5 -3.640 -3.699 -0.753 1.00 0.00 C ATOM 52 SG CYS A 5 -4.490 -2.140 -0.346 1.00 0.00 S ATOM 0 H CYS A 5 -4.325 -2.784 -3.283 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.594 -5.370 -2.041 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.726 -4.371 0.101 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.579 -3.488 -0.887 1.00 0.00 H new ATOM 57 N VAL A 6 -6.172 -5.203 -3.001 1.00 0.00 N ATOM 58 CA VAL A 6 -7.581 -5.549 -3.080 1.00 0.00 C ATOM 59 C VAL A 6 -7.921 -6.569 -1.997 1.00 0.00 C ATOM 60 O VAL A 6 -9.017 -6.566 -1.442 1.00 0.00 O ATOM 61 CB VAL A 6 -7.950 -6.118 -4.467 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.459 -6.196 -4.630 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.333 -5.276 -5.576 1.00 0.00 C ATOM 0 H VAL A 6 -5.653 -5.365 -3.864 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.160 -4.638 -2.927 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.545 -7.127 -4.540 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.698 -6.599 -5.614 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.875 -6.846 -3.860 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.887 -5.198 -4.533 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.605 -5.694 -6.545 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.703 -4.253 -5.505 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.248 -5.277 -5.473 1.00 0.00 H new ATOM 73 N GLY A 7 -6.947 -7.420 -1.682 1.00 0.00 N ATOM 74 CA GLY A 7 -7.128 -8.413 -0.646 1.00 0.00 C ATOM 75 C GLY A 7 -6.542 -7.959 0.681 1.00 0.00 C ATOM 76 O GLY A 7 -6.247 -8.782 1.547 1.00 0.00 O ATOM 0 H GLY A 7 -6.031 -7.436 -2.131 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.191 -8.619 -0.522 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.656 -9.347 -0.951 1.00 0.00 H new ATOM 80 N GLY A 8 -6.371 -6.644 0.833 1.00 0.00 N ATOM 81 CA GLY A 8 -5.824 -6.087 2.059 1.00 0.00 C ATOM 82 C GLY A 8 -4.417 -6.566 2.340 1.00 0.00 C ATOM 83 O GLY A 8 -4.071 -6.854 3.484 1.00 0.00 O ATOM 0 H GLY A 8 -6.604 -5.952 0.121 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.827 -4.999 1.992 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.469 -6.356 2.895 1.00 0.00 H new ATOM 87 N THR A 9 -3.607 -6.663 1.299 1.00 0.00 N ATOM 88 CA THR A 9 -2.239 -7.127 1.446 1.00 0.00 C ATOM 89 C THR A 9 -1.315 -6.482 0.418 1.00 0.00 C ATOM 90 O THR A 9 -1.715 -6.239 -0.719 1.00 0.00 O ATOM 91 CB THR A 9 -2.170 -8.661 1.307 1.00 0.00 C ATOM 92 OG1 THR A 9 -3.363 -9.146 0.669 1.00 0.00 O ATOM 93 CG2 THR A 9 -2.008 -9.326 2.667 1.00 0.00 C ATOM 0 H THR A 9 -3.874 -6.426 0.343 1.00 0.00 H new ATOM 0 HA THR A 9 -1.904 -6.837 2.442 1.00 0.00 H new ATOM 0 HB THR A 9 -1.302 -8.910 0.697 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.314 -10.121 0.581 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.962 -10.408 2.540 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.088 -8.976 3.136 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.858 -9.071 3.300 1.00 0.00 H new ATOM 101 N CYS A 10 -0.083 -6.215 0.831 1.00 0.00 N ATOM 102 CA CYS A 10 0.916 -5.609 -0.041 1.00 0.00 C ATOM 103 C CYS A 10 2.242 -6.336 0.123 1.00 0.00 C ATOM 104 O CYS A 10 2.672 -6.611 1.245 1.00 0.00 O ATOM 105 CB CYS A 10 1.110 -4.123 0.281 1.00 0.00 C ATOM 106 SG CYS A 10 -0.388 -3.099 0.087 1.00 0.00 S ATOM 0 H CYS A 10 0.251 -6.411 1.775 1.00 0.00 H new ATOM 0 HA CYS A 10 0.565 -5.694 -1.069 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.466 -4.031 1.307 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.892 -3.724 -0.365 1.00 0.00 H new ATOM 111 N ASN A 11 2.874 -6.647 -0.992 1.00 0.00 N ATOM 112 CA ASN A 11 4.151 -7.344 -0.992 1.00 0.00 C ATOM 113 C ASN A 11 5.295 -6.344 -0.998 1.00 0.00 C ATOM 114 O ASN A 11 6.371 -6.610 -0.460 1.00 0.00 O ATOM 115 CB ASN A 11 4.261 -8.260 -2.211 1.00 0.00 C ATOM 116 CG ASN A 11 3.174 -9.316 -2.253 1.00 0.00 C ATOM 117 OD1 ASN A 11 3.225 -10.312 -1.532 1.00 0.00 O ATOM 118 ND2 ASN A 11 2.165 -9.086 -3.078 1.00 0.00 N ATOM 0 H ASN A 11 2.520 -6.425 -1.923 1.00 0.00 H new ATOM 0 HA ASN A 11 4.211 -7.951 -0.088 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.211 -7.658 -3.118 1.00 0.00 H new ATOM 0 HB3 ASN A 11 5.235 -8.748 -2.206 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.390 -9.747 -3.133 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.162 -8.247 -3.659 1.00 0.00 H new ATOM 125 N THR A 12 5.061 -5.195 -1.625 1.00 0.00 N ATOM 126 CA THR A 12 6.075 -4.157 -1.718 1.00 0.00 C ATOM 127 C THR A 12 6.447 -3.626 -0.336 1.00 0.00 C ATOM 128 O THR A 12 5.595 -3.122 0.404 1.00 0.00 O ATOM 129 CB THR A 12 5.600 -2.973 -2.570 1.00 0.00 C ATOM 130 OG1 THR A 12 4.760 -3.430 -3.638 1.00 0.00 O ATOM 131 CG2 THR A 12 6.789 -2.229 -3.158 1.00 0.00 C ATOM 0 H THR A 12 4.176 -4.962 -2.076 1.00 0.00 H new ATOM 0 HA THR A 12 6.943 -4.618 -2.189 1.00 0.00 H new ATOM 0 HB THR A 12 5.034 -2.300 -1.925 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.827 -3.445 -3.337 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.433 -1.392 -3.759 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.419 -1.854 -2.351 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.368 -2.907 -3.785 1.00 0.00 H new ATOM 139 N PRO A 13 7.727 -3.731 0.034 1.00 0.00 N ATOM 140 CA PRO A 13 8.205 -3.266 1.329 1.00 0.00 C ATOM 141 C PRO A 13 8.068 -1.760 1.499 1.00 0.00 C ATOM 142 O PRO A 13 8.661 -0.972 0.754 1.00 0.00 O ATOM 143 CB PRO A 13 9.681 -3.662 1.349 1.00 0.00 C ATOM 144 CG PRO A 13 9.836 -4.671 0.263 1.00 0.00 C ATOM 145 CD PRO A 13 8.806 -4.321 -0.770 1.00 0.00 C ATOM 0 HA PRO A 13 7.623 -3.703 2.141 1.00 0.00 H new ATOM 0 HB2 PRO A 13 10.322 -2.797 1.176 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.963 -4.079 2.316 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.840 -4.639 -0.160 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.682 -5.681 0.643 1.00 0.00 H new ATOM 0 HD2 PRO A 13 9.194 -3.616 -1.506 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.468 -5.200 -1.318 1.00 0.00 H new ATOM 153 N GLY A 14 7.281 -1.375 2.487 1.00 0.00 N ATOM 154 CA GLY A 14 7.062 0.026 2.772 1.00 0.00 C ATOM 155 C GLY A 14 5.756 0.520 2.206 1.00 0.00 C ATOM 156 O GLY A 14 5.458 1.713 2.258 1.00 0.00 O ATOM 0 H GLY A 14 6.783 -2.016 3.105 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.072 0.182 3.851 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.882 0.613 2.357 1.00 0.00 H new ATOM 160 N CYS A 15 4.979 -0.394 1.654 1.00 0.00 N ATOM 161 CA CYS A 15 3.701 -0.030 1.072 1.00 0.00 C ATOM 162 C CYS A 15 2.534 -0.382 1.985 1.00 0.00 C ATOM 163 O CYS A 15 2.317 -1.542 2.337 1.00 0.00 O ATOM 164 CB CYS A 15 3.541 -0.689 -0.293 1.00 0.00 C ATOM 165 SG CYS A 15 4.759 -0.095 -1.508 1.00 0.00 S ATOM 0 H CYS A 15 5.208 -1.386 1.597 1.00 0.00 H new ATOM 0 HA CYS A 15 3.690 1.053 0.948 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.640 -1.769 -0.184 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.536 -0.497 -0.669 1.00 0.00 H new ATOM 170 N THR A 16 1.777 0.642 2.343 1.00 0.00 N ATOM 171 CA THR A 16 0.609 0.504 3.185 1.00 0.00 C ATOM 172 C THR A 16 -0.624 0.283 2.323 1.00 0.00 C ATOM 173 O THR A 16 -0.724 0.832 1.226 1.00 0.00 O ATOM 174 CB THR A 16 0.410 1.761 4.049 1.00 0.00 C ATOM 175 OG1 THR A 16 0.701 2.937 3.278 1.00 0.00 O ATOM 176 CG2 THR A 16 1.301 1.720 5.279 1.00 0.00 C ATOM 0 H THR A 16 1.962 1.602 2.052 1.00 0.00 H new ATOM 0 HA THR A 16 0.757 -0.353 3.841 1.00 0.00 H new ATOM 0 HB THR A 16 -0.629 1.790 4.376 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.070 3.003 2.531 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.142 2.620 5.874 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.056 0.842 5.877 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.345 1.669 4.970 1.00 0.00 H new ATOM 184 N CYS A 17 -1.558 -0.518 2.802 1.00 0.00 N ATOM 185 CA CYS A 17 -2.761 -0.776 2.035 1.00 0.00 C ATOM 186 C CYS A 17 -3.690 0.430 2.052 1.00 0.00 C ATOM 187 O CYS A 17 -3.949 1.033 3.093 1.00 0.00 O ATOM 188 CB CYS A 17 -3.504 -2.010 2.548 1.00 0.00 C ATOM 189 SG CYS A 17 -5.019 -2.401 1.603 1.00 0.00 S ATOM 0 H CYS A 17 -1.509 -0.994 3.703 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.449 -0.967 1.008 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.833 -2.868 2.513 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.769 -1.855 3.594 1.00 0.00 H new ATOM 194 N SER A 18 -4.188 0.751 0.881 1.00 0.00 N ATOM 195 CA SER A 18 -5.107 1.847 0.676 1.00 0.00 C ATOM 196 C SER A 18 -6.033 1.423 -0.447 1.00 0.00 C ATOM 197 O SER A 18 -5.947 1.929 -1.566 1.00 0.00 O ATOM 198 CB SER A 18 -4.351 3.128 0.325 1.00 0.00 C ATOM 199 OG SER A 18 -3.378 3.423 1.315 1.00 0.00 O ATOM 0 H SER A 18 -3.960 0.246 0.024 1.00 0.00 H new ATOM 0 HA SER A 18 -5.675 2.065 1.581 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.867 3.017 -0.646 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.052 3.958 0.238 1.00 0.00 H new ATOM 0 HG SER A 18 -3.363 4.389 1.481 1.00 0.00 H new ATOM 205 N TRP A 19 -6.849 0.414 -0.126 1.00 0.00 N ATOM 206 CA TRP A 19 -7.774 -0.225 -1.061 1.00 0.00 C ATOM 207 C TRP A 19 -8.248 0.705 -2.176 1.00 0.00 C ATOM 208 O TRP A 19 -8.700 1.824 -1.927 1.00 0.00 O ATOM 209 CB TRP A 19 -8.990 -0.799 -0.322 1.00 0.00 C ATOM 210 CG TRP A 19 -9.642 -1.898 -1.101 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.427 -3.237 -0.965 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.566 -1.747 -2.182 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.163 -3.929 -1.893 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.874 -3.035 -2.652 1.00 0.00 C ATOM 215 CE3 TRP A 19 -11.164 -0.644 -2.796 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.750 -3.248 -3.713 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -12.028 -0.855 -3.847 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.314 -2.145 -4.297 1.00 0.00 C ATOM 0 H TRP A 19 -6.884 0.012 0.811 1.00 0.00 H new ATOM 0 HA TRP A 19 -7.210 -1.031 -1.530 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.679 -1.178 0.652 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -9.713 -0.004 -0.139 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.773 -3.687 -0.233 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.179 -4.943 -2.001 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.952 0.358 -2.452 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.976 -4.245 -4.062 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -12.492 -0.008 -4.331 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.996 -2.276 -5.124 1.00 0.00 H new ATOM 229 N PRO A 20 -8.142 0.240 -3.432 1.00 0.00 N ATOM 230 CA PRO A 20 -7.615 -1.082 -3.765 1.00 0.00 C ATOM 231 C PRO A 20 -6.150 -1.059 -4.188 1.00 0.00 C ATOM 232 O PRO A 20 -5.707 -1.929 -4.930 1.00 0.00 O ATOM 233 CB PRO A 20 -8.483 -1.450 -4.963 1.00 0.00 C ATOM 234 CG PRO A 20 -8.739 -0.148 -5.666 1.00 0.00 C ATOM 235 CD PRO A 20 -8.541 0.959 -4.649 1.00 0.00 C ATOM 0 HA PRO A 20 -7.646 -1.769 -2.919 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.975 -2.159 -5.617 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -9.415 -1.919 -4.647 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -8.056 -0.024 -6.507 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -9.751 -0.122 -6.071 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.774 1.664 -4.968 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.456 1.531 -4.495 1.00 0.00 H new ATOM 243 N VAL A 21 -5.410 -0.056 -3.753 1.00 0.00 N ATOM 244 CA VAL A 21 -4.014 0.075 -4.157 1.00 0.00 C ATOM 245 C VAL A 21 -3.058 0.310 -2.989 1.00 0.00 C ATOM 246 O VAL A 21 -3.407 0.928 -1.991 1.00 0.00 O ATOM 247 CB VAL A 21 -3.868 1.219 -5.177 1.00 0.00 C ATOM 248 CG1 VAL A 21 -4.214 0.732 -6.576 1.00 0.00 C ATOM 249 CG2 VAL A 21 -4.773 2.378 -4.791 1.00 0.00 C ATOM 0 H VAL A 21 -5.744 0.676 -3.126 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.735 -0.879 -4.605 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.832 1.559 -5.173 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.106 1.553 -7.284 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.542 -0.079 -6.855 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.243 0.373 -6.592 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.663 3.183 -5.518 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.809 2.041 -4.776 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.496 2.742 -3.802 1.00 0.00 H new ATOM 259 N CYS A 22 -1.839 -0.194 -3.137 1.00 0.00 N ATOM 260 CA CYS A 22 -0.811 -0.045 -2.117 1.00 0.00 C ATOM 261 C CYS A 22 -0.108 1.304 -2.256 1.00 0.00 C ATOM 262 O CYS A 22 0.350 1.673 -3.344 1.00 0.00 O ATOM 263 CB CYS A 22 0.198 -1.194 -2.223 1.00 0.00 C ATOM 264 SG CYS A 22 -0.534 -2.837 -1.922 1.00 0.00 S ATOM 0 H CYS A 22 -1.538 -0.714 -3.961 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.282 -0.081 -1.134 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.647 -1.182 -3.216 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.003 -1.027 -1.507 1.00 0.00 H new ATOM 269 N THR A 23 -0.033 2.038 -1.157 1.00 0.00 N ATOM 270 CA THR A 23 0.602 3.346 -1.140 1.00 0.00 C ATOM 271 C THR A 23 1.929 3.300 -0.394 1.00 0.00 C ATOM 272 O THR A 23 2.097 2.523 0.533 1.00 0.00 O ATOM 273 CB THR A 23 -0.307 4.393 -0.468 1.00 0.00 C ATOM 274 OG1 THR A 23 -0.740 3.912 0.814 1.00 0.00 O ATOM 275 CG2 THR A 23 -1.514 4.705 -1.339 1.00 0.00 C ATOM 0 H THR A 23 -0.409 1.745 -0.255 1.00 0.00 H new ATOM 0 HA THR A 23 0.778 3.630 -2.177 1.00 0.00 H new ATOM 0 HB THR A 23 0.266 5.311 -0.336 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.694 3.691 0.775 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.139 5.447 -0.842 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.178 5.098 -2.299 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.091 3.794 -1.501 1.00 0.00 H new ATOM 283 N ARG A 24 2.862 4.146 -0.785 1.00 0.00 N ATOM 284 CA ARG A 24 4.153 4.202 -0.126 1.00 0.00 C ATOM 285 C ARG A 24 4.489 5.650 0.188 1.00 0.00 C ATOM 286 O ARG A 24 4.442 6.506 -0.690 1.00 0.00 O ATOM 287 CB ARG A 24 5.233 3.563 -1.000 1.00 0.00 C ATOM 288 CG ARG A 24 6.614 3.568 -0.363 1.00 0.00 C ATOM 289 CD ARG A 24 7.425 2.350 -0.773 1.00 0.00 C ATOM 290 NE ARG A 24 7.497 2.187 -2.225 1.00 0.00 N ATOM 291 CZ ARG A 24 8.155 1.197 -2.829 1.00 0.00 C ATOM 292 NH1 ARG A 24 8.806 0.290 -2.105 1.00 0.00 N ATOM 293 NH2 ARG A 24 8.149 1.106 -4.155 1.00 0.00 N ATOM 0 H ARG A 24 2.751 4.804 -1.556 1.00 0.00 H new ATOM 0 HA ARG A 24 4.110 3.637 0.805 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.948 2.534 -1.221 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.279 4.093 -1.951 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.146 4.474 -0.653 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.514 3.591 0.722 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.434 2.437 -0.370 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.982 1.457 -0.332 1.00 0.00 H new ATOM 0 HE ARG A 24 7.016 2.871 -2.809 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.802 0.352 -1.087 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.309 -0.467 -2.568 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.641 1.794 -4.711 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.653 0.348 -4.616 1.00 0.00 H new ATOM 307 N ASN A 25 4.792 5.918 1.452 1.00 0.00 N ATOM 308 CA ASN A 25 5.111 7.271 1.917 1.00 0.00 C ATOM 309 C ASN A 25 3.920 8.204 1.720 1.00 0.00 C ATOM 310 O ASN A 25 4.079 9.411 1.558 1.00 0.00 O ATOM 311 CB ASN A 25 6.342 7.844 1.201 1.00 0.00 C ATOM 312 CG ASN A 25 7.581 6.990 1.375 1.00 0.00 C ATOM 313 OD1 ASN A 25 7.977 6.662 2.491 1.00 0.00 O ATOM 314 ND2 ASN A 25 8.212 6.633 0.266 1.00 0.00 N ATOM 0 H ASN A 25 4.825 5.209 2.185 1.00 0.00 H new ATOM 0 HA ASN A 25 5.340 7.199 2.980 1.00 0.00 H new ATOM 0 HB2 ASN A 25 6.123 7.944 0.138 1.00 0.00 H new ATOM 0 HB3 ASN A 25 6.542 8.846 1.581 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.058 6.066 0.321 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.852 6.925 -0.642 1.00 0.00 H new ATOM 321 N GLY A 26 2.726 7.629 1.760 1.00 0.00 N ATOM 322 CA GLY A 26 1.512 8.410 1.606 1.00 0.00 C ATOM 323 C GLY A 26 1.067 8.589 0.161 1.00 0.00 C ATOM 324 O GLY A 26 0.101 9.302 -0.100 1.00 0.00 O ATOM 0 H GLY A 26 2.575 6.630 1.897 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.710 7.928 2.165 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.666 9.393 2.052 1.00 0.00 H new ATOM 328 N LEU A 27 1.745 7.943 -0.782 1.00 0.00 N ATOM 329 CA LEU A 27 1.366 8.061 -2.191 1.00 0.00 C ATOM 330 C LEU A 27 1.674 6.769 -2.944 1.00 0.00 C ATOM 331 O LEU A 27 2.666 6.103 -2.669 1.00 0.00 O ATOM 332 CB LEU A 27 2.056 9.260 -2.869 1.00 0.00 C ATOM 333 CG LEU A 27 3.586 9.198 -2.983 1.00 0.00 C ATOM 334 CD1 LEU A 27 4.065 10.099 -4.108 1.00 0.00 C ATOM 335 CD2 LEU A 27 4.246 9.611 -1.676 1.00 0.00 C ATOM 0 H LEU A 27 2.548 7.340 -0.604 1.00 0.00 H new ATOM 0 HA LEU A 27 0.291 8.237 -2.226 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.644 9.368 -3.872 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.792 10.162 -2.317 1.00 0.00 H new ATOM 0 HG LEU A 27 3.867 8.168 -3.202 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.151 10.046 -4.179 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.624 9.772 -5.049 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.764 11.127 -3.904 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.329 9.559 -1.783 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.955 10.632 -1.428 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.927 8.939 -0.879 1.00 0.00 H new ATOM 347 N PRO A 28 0.807 6.378 -3.891 1.00 0.00 N ATOM 348 CA PRO A 28 0.986 5.146 -4.666 1.00 0.00 C ATOM 349 C PRO A 28 2.254 5.156 -5.513 1.00 0.00 C ATOM 350 O PRO A 28 2.315 5.796 -6.562 1.00 0.00 O ATOM 351 CB PRO A 28 -0.253 5.091 -5.565 1.00 0.00 C ATOM 352 CG PRO A 28 -1.237 6.015 -4.933 1.00 0.00 C ATOM 353 CD PRO A 28 -0.424 7.088 -4.269 1.00 0.00 C ATOM 0 HA PRO A 28 1.092 4.281 -4.011 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -0.016 5.404 -6.582 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.649 4.077 -5.628 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -1.910 6.439 -5.679 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -1.857 5.489 -4.207 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -0.221 7.918 -4.945 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -0.935 7.503 -3.400 1.00 0.00 H new ATOM 361 N VAL A 29 3.251 4.417 -5.051 1.00 0.00 N ATOM 362 CA VAL A 29 4.530 4.293 -5.746 1.00 0.00 C ATOM 363 C VAL A 29 4.994 2.850 -5.611 1.00 0.00 C ATOM 364 O VAL A 29 6.183 2.549 -5.485 1.00 0.00 O ATOM 365 CB VAL A 29 5.622 5.242 -5.173 1.00 0.00 C ATOM 366 CG1 VAL A 29 6.805 5.347 -6.127 1.00 0.00 C ATOM 367 CG2 VAL A 29 5.062 6.625 -4.883 1.00 0.00 C ATOM 0 H VAL A 29 3.199 3.884 -4.183 1.00 0.00 H new ATOM 0 HA VAL A 29 4.383 4.576 -6.788 1.00 0.00 H new ATOM 0 HB VAL A 29 5.965 4.810 -4.233 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.555 6.016 -5.704 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.242 4.359 -6.275 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.466 5.741 -7.085 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.852 7.261 -4.484 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.675 7.061 -5.804 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.257 6.546 -4.153 1.00 0.00 H new TER 377 VAL A 29