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+ 154:sc= 0.472 (180deg=0.177) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -160:sc= -0.885 USER MOD Single : A 11 ASN : amide:sc= -1.71! K(o=-1.7!,f=-0.0022) USER MOD Single : A 12 THR OG1 : rot 83:sc= 1.26 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -0.0392 USER MOD Single : A 21 LYS NZ :NH3+ 146:sc= -1.5! (180deg=-3.1!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.0089) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.644 1.566 -3.083 1.00 0.00 N ATOM 2 CA CYS A 1 4.339 0.159 -3.307 1.00 0.00 C ATOM 3 C CYS A 1 3.503 -0.008 -4.572 1.00 0.00 C ATOM 4 O CYS A 1 3.708 -0.941 -5.345 1.00 0.00 O ATOM 5 CB CYS A 1 3.610 -0.416 -2.094 1.00 0.00 C ATOM 6 SG CYS A 1 4.441 -0.051 -0.511 1.00 0.00 S ATOM 0 H3 CYS A 1 4.804 1.729 -2.068 1.00 0.00 H new ATOM 0 HA CYS A 1 5.271 -0.389 -3.442 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.597 -0.016 -2.065 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.523 -1.496 -2.210 1.00 0.00 H new ATOM 11 N GLY A 2 2.569 0.915 -4.782 1.00 0.00 N ATOM 12 CA GLY A 2 1.725 0.876 -5.965 1.00 0.00 C ATOM 13 C GLY A 2 0.602 -0.144 -5.885 1.00 0.00 C ATOM 14 O GLY A 2 -0.473 0.074 -6.441 1.00 0.00 O ATOM 0 H GLY A 2 2.380 1.694 -4.151 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.294 1.864 -6.125 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.344 0.653 -6.834 1.00 0.00 H new ATOM 18 N GLU A 3 0.858 -1.263 -5.216 1.00 0.00 N ATOM 19 CA GLU A 3 -0.126 -2.330 -5.084 1.00 0.00 C ATOM 20 C GLU A 3 -1.382 -1.889 -4.354 1.00 0.00 C ATOM 21 O GLU A 3 -1.457 -0.803 -3.769 1.00 0.00 O ATOM 22 CB GLU A 3 0.458 -3.532 -4.352 1.00 0.00 C ATOM 23 CG GLU A 3 1.275 -3.162 -3.127 1.00 0.00 C ATOM 24 CD GLU A 3 1.489 -4.336 -2.198 1.00 0.00 C ATOM 25 OE1 GLU A 3 0.493 -4.854 -1.656 1.00 0.00 O ATOM 26 OE2 GLU A 3 2.649 -4.740 -2.005 1.00 0.00 O ATOM 0 H GLU A 3 1.747 -1.455 -4.753 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.397 -2.604 -6.104 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.355 -4.192 -4.050 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.087 -4.095 -5.041 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.242 -2.772 -3.444 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.770 -2.362 -2.586 1.00 0.00 H new ATOM 33 N THR A 4 -2.353 -2.774 -4.391 1.00 0.00 N ATOM 34 CA THR A 4 -3.631 -2.557 -3.745 1.00 0.00 C ATOM 35 C THR A 4 -3.879 -3.616 -2.685 1.00 0.00 C ATOM 36 O THR A 4 -3.418 -4.752 -2.807 1.00 0.00 O ATOM 37 CB THR A 4 -4.787 -2.590 -4.756 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.707 -3.788 -5.542 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.756 -1.373 -5.668 1.00 0.00 C ATOM 0 H THR A 4 -2.279 -3.670 -4.873 1.00 0.00 H new ATOM 0 HA THR A 4 -3.593 -1.570 -3.283 1.00 0.00 H new ATOM 0 HB THR A 4 -5.726 -2.575 -4.202 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.446 -3.807 -6.185 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.586 -1.425 -6.372 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.845 -0.467 -5.069 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.815 -1.354 -6.217 1.00 0.00 H new ATOM 47 N CYS A 5 -4.614 -3.244 -1.659 1.00 0.00 N ATOM 48 CA CYS A 5 -4.935 -4.161 -0.579 1.00 0.00 C ATOM 49 C CYS A 5 -6.262 -4.860 -0.812 1.00 0.00 C ATOM 50 O CYS A 5 -7.249 -4.239 -1.208 1.00 0.00 O ATOM 51 CB CYS A 5 -4.948 -3.430 0.759 1.00 0.00 C ATOM 52 SG CYS A 5 -5.373 -1.663 0.647 1.00 0.00 S ATOM 0 H CYS A 5 -5.004 -2.308 -1.547 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.158 -4.925 -0.556 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.661 -3.921 1.421 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.966 -3.526 1.221 1.00 0.00 H new ATOM 57 N VAL A 6 -6.278 -6.155 -0.543 1.00 0.00 N ATOM 58 CA VAL A 6 -7.478 -6.964 -0.700 1.00 0.00 C ATOM 59 C VAL A 6 -8.391 -6.760 0.499 1.00 0.00 C ATOM 60 O VAL A 6 -8.633 -7.668 1.295 1.00 0.00 O ATOM 61 CB VAL A 6 -7.146 -8.465 -0.861 1.00 0.00 C ATOM 62 CG1 VAL A 6 -8.365 -9.244 -1.335 1.00 0.00 C ATOM 63 CG2 VAL A 6 -5.978 -8.660 -1.819 1.00 0.00 C ATOM 0 H VAL A 6 -5.465 -6.674 -0.211 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.982 -6.641 -1.611 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.855 -8.852 0.116 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.105 -10.297 -1.440 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.169 -9.140 -0.607 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -8.695 -8.853 -2.298 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.762 -9.724 -1.917 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.236 -8.250 -2.796 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.099 -8.145 -1.431 1.00 0.00 H new ATOM 73 N GLY A 7 -8.861 -5.536 0.634 1.00 0.00 N ATOM 74 CA GLY A 7 -9.717 -5.178 1.740 1.00 0.00 C ATOM 75 C GLY A 7 -8.909 -4.829 2.970 1.00 0.00 C ATOM 76 O GLY A 7 -9.399 -4.911 4.093 1.00 0.00 O ATOM 0 H GLY A 7 -8.662 -4.772 -0.012 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.341 -4.330 1.460 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.388 -6.007 1.966 1.00 0.00 H new ATOM 80 N GLY A 8 -7.663 -4.428 2.747 1.00 0.00 N ATOM 81 CA GLY A 8 -6.800 -4.056 3.853 1.00 0.00 C ATOM 82 C GLY A 8 -5.502 -4.836 3.873 1.00 0.00 C ATOM 83 O GLY A 8 -4.560 -4.472 4.573 1.00 0.00 O ATOM 0 H GLY A 8 -7.236 -4.354 1.824 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.577 -2.991 3.792 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.330 -4.217 4.792 1.00 0.00 H new ATOM 87 N THR A 9 -5.455 -5.918 3.118 1.00 0.00 N ATOM 88 CA THR A 9 -4.275 -6.764 3.067 1.00 0.00 C ATOM 89 C THR A 9 -3.308 -6.367 1.955 1.00 0.00 C ATOM 90 O THR A 9 -3.642 -6.441 0.774 1.00 0.00 O ATOM 91 CB THR A 9 -4.681 -8.228 2.864 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.845 -8.291 2.032 1.00 0.00 O ATOM 93 CG2 THR A 9 -4.955 -8.912 4.195 1.00 0.00 C ATOM 0 H THR A 9 -6.225 -6.234 2.528 1.00 0.00 H new ATOM 0 HA THR A 9 -3.763 -6.634 4.020 1.00 0.00 H new ATOM 0 HB THR A 9 -3.856 -8.751 2.381 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.288 -9.157 2.154 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.241 -9.949 4.019 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.056 -8.883 4.811 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.765 -8.395 4.710 1.00 0.00 H new ATOM 101 N CYS A 10 -2.104 -5.980 2.345 1.00 0.00 N ATOM 102 CA CYS A 10 -1.065 -5.605 1.394 1.00 0.00 C ATOM 103 C CYS A 10 -0.090 -6.762 1.210 1.00 0.00 C ATOM 104 O CYS A 10 0.108 -7.563 2.128 1.00 0.00 O ATOM 105 CB CYS A 10 -0.338 -4.348 1.869 1.00 0.00 C ATOM 106 SG CYS A 10 -1.407 -2.876 1.902 1.00 0.00 S ATOM 0 H CYS A 10 -1.819 -5.917 3.322 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.525 -5.384 0.431 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.062 -4.522 2.868 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.512 -4.158 1.214 1.00 0.00 H new ATOM 111 N ASN A 11 0.497 -6.865 0.026 1.00 0.00 N ATOM 112 CA ASN A 11 1.434 -7.940 -0.275 1.00 0.00 C ATOM 113 C ASN A 11 2.816 -7.646 0.294 1.00 0.00 C ATOM 114 O ASN A 11 3.373 -8.457 1.035 1.00 0.00 O ATOM 115 CB ASN A 11 1.537 -8.171 -1.789 1.00 0.00 C ATOM 116 CG ASN A 11 0.279 -8.777 -2.395 1.00 0.00 C ATOM 117 OD1 ASN A 11 0.240 -9.093 -3.584 1.00 0.00 O ATOM 118 ND2 ASN A 11 -0.760 -8.944 -1.588 1.00 0.00 N ATOM 0 H ASN A 11 0.341 -6.215 -0.745 1.00 0.00 H new ATOM 0 HA ASN A 11 1.050 -8.845 0.196 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.747 -7.221 -2.281 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.382 -8.829 -1.992 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.626 -9.345 -1.948 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -0.693 -8.671 -0.607 1.00 0.00 H new ATOM 125 N THR A 12 3.371 -6.495 -0.061 1.00 0.00 N ATOM 126 CA THR A 12 4.692 -6.116 0.411 1.00 0.00 C ATOM 127 C THR A 12 4.649 -5.664 1.871 1.00 0.00 C ATOM 128 O THR A 12 3.991 -4.673 2.219 1.00 0.00 O ATOM 129 CB THR A 12 5.289 -4.991 -0.457 1.00 0.00 C ATOM 130 OG1 THR A 12 5.171 -5.334 -1.842 1.00 0.00 O ATOM 131 CG2 THR A 12 6.754 -4.756 -0.118 1.00 0.00 C ATOM 0 H THR A 12 2.927 -5.810 -0.673 1.00 0.00 H new ATOM 0 HA THR A 12 5.327 -6.999 0.334 1.00 0.00 H new ATOM 0 HB THR A 12 4.735 -4.075 -0.253 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.277 -5.093 -2.164 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.149 -3.957 -0.746 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.844 -4.472 0.930 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.320 -5.671 -0.296 1.00 0.00 H new ATOM 139 N PRO A 13 5.364 -6.383 2.751 1.00 0.00 N ATOM 140 CA PRO A 13 5.410 -6.050 4.168 1.00 0.00 C ATOM 141 C PRO A 13 6.001 -4.670 4.386 1.00 0.00 C ATOM 142 O PRO A 13 7.133 -4.384 3.984 1.00 0.00 O ATOM 143 CB PRO A 13 6.300 -7.134 4.784 1.00 0.00 C ATOM 144 CG PRO A 13 7.052 -7.727 3.641 1.00 0.00 C ATOM 145 CD PRO A 13 6.179 -7.565 2.428 1.00 0.00 C ATOM 0 HA PRO A 13 4.418 -6.022 4.619 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.979 -6.711 5.524 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.703 -7.889 5.295 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.008 -7.222 3.502 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.271 -8.779 3.824 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.770 -7.411 1.525 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.560 -8.446 2.258 1.00 0.00 H new ATOM 153 N GLY A 14 5.209 -3.813 4.998 1.00 0.00 N ATOM 154 CA GLY A 14 5.630 -2.457 5.241 1.00 0.00 C ATOM 155 C GLY A 14 4.728 -1.477 4.540 1.00 0.00 C ATOM 156 O GLY A 14 4.740 -0.284 4.832 1.00 0.00 O ATOM 0 H GLY A 14 4.272 -4.035 5.334 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.626 -2.258 6.313 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.655 -2.324 4.896 1.00 0.00 H new ATOM 160 N CYS A 15 3.932 -1.991 3.616 1.00 0.00 N ATOM 161 CA CYS A 15 3.000 -1.157 2.880 1.00 0.00 C ATOM 162 C CYS A 15 1.674 -1.097 3.622 1.00 0.00 C ATOM 163 O CYS A 15 1.047 -2.122 3.884 1.00 0.00 O ATOM 164 CB CYS A 15 2.802 -1.676 1.452 1.00 0.00 C ATOM 165 SG CYS A 15 4.354 -1.806 0.504 1.00 0.00 S ATOM 0 H CYS A 15 3.914 -2.978 3.360 1.00 0.00 H new ATOM 0 HA CYS A 15 3.413 -0.151 2.807 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.327 -2.656 1.493 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.118 -1.012 0.924 1.00 0.00 H new ATOM 170 N THR A 16 1.265 0.108 3.968 1.00 0.00 N ATOM 171 CA THR A 16 0.022 0.319 4.689 1.00 0.00 C ATOM 172 C THR A 16 -1.129 0.545 3.721 1.00 0.00 C ATOM 173 O THR A 16 -0.991 1.237 2.710 1.00 0.00 O ATOM 174 CB THR A 16 0.131 1.496 5.687 1.00 0.00 C ATOM 175 OG1 THR A 16 -1.103 1.663 6.395 1.00 0.00 O ATOM 176 CG2 THR A 16 0.495 2.795 4.982 1.00 0.00 C ATOM 0 H THR A 16 1.780 0.964 3.760 1.00 0.00 H new ATOM 0 HA THR A 16 -0.178 -0.584 5.266 1.00 0.00 H new ATOM 0 HB THR A 16 0.927 1.256 6.392 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.021 2.410 7.024 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.563 3.600 5.714 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.455 2.680 4.480 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.272 3.037 4.247 1.00 0.00 H new ATOM 184 N CYS A 17 -2.255 -0.064 4.031 1.00 0.00 N ATOM 185 CA CYS A 17 -3.435 0.037 3.200 1.00 0.00 C ATOM 186 C CYS A 17 -4.187 1.340 3.461 1.00 0.00 C ATOM 187 O CYS A 17 -4.576 1.638 4.591 1.00 0.00 O ATOM 188 CB CYS A 17 -4.330 -1.175 3.455 1.00 0.00 C ATOM 189 SG CYS A 17 -5.906 -1.160 2.538 1.00 0.00 S ATOM 0 H CYS A 17 -2.377 -0.641 4.863 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.133 0.048 2.153 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.780 -2.078 3.192 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.546 -1.233 4.522 1.00 0.00 H new ATOM 194 N SER A 18 -4.379 2.114 2.405 1.00 0.00 N ATOM 195 CA SER A 18 -5.078 3.388 2.480 1.00 0.00 C ATOM 196 C SER A 18 -5.759 3.663 1.143 1.00 0.00 C ATOM 197 O SER A 18 -5.100 3.678 0.105 1.00 0.00 O ATOM 198 CB SER A 18 -4.093 4.510 2.822 1.00 0.00 C ATOM 199 OG SER A 18 -3.394 4.222 4.023 1.00 0.00 O ATOM 0 H SER A 18 -4.053 1.876 1.468 1.00 0.00 H new ATOM 0 HA SER A 18 -5.833 3.346 3.265 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.383 4.637 2.005 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.631 5.452 2.927 1.00 0.00 H new ATOM 0 HG SER A 18 -2.770 4.951 4.221 1.00 0.00 H new ATOM 205 N TRP A 19 -7.081 3.844 1.168 1.00 0.00 N ATOM 206 CA TRP A 19 -7.853 4.077 -0.057 1.00 0.00 C ATOM 207 C TRP A 19 -7.642 2.915 -1.026 1.00 0.00 C ATOM 208 O TRP A 19 -7.450 3.116 -2.225 1.00 0.00 O ATOM 209 CB TRP A 19 -7.472 5.411 -0.719 1.00 0.00 C ATOM 210 CG TRP A 19 -8.035 6.618 -0.025 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.068 7.398 -0.463 1.00 0.00 C ATOM 212 CD2 TRP A 19 -7.591 7.204 1.209 1.00 0.00 C ATOM 213 NE1 TRP A 19 -9.305 8.416 0.427 1.00 0.00 N ATOM 214 CE2 TRP A 19 -8.410 8.322 1.459 1.00 0.00 C ATOM 215 CE3 TRP A 19 -6.585 6.890 2.128 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -8.254 9.123 2.587 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -6.431 7.687 3.246 1.00 0.00 C ATOM 218 CH2 TRP A 19 -7.261 8.792 3.468 1.00 0.00 C ATOM 0 H TRP A 19 -7.640 3.834 2.021 1.00 0.00 H new ATOM 0 HA TRP A 19 -8.908 4.137 0.209 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -6.386 5.494 -0.747 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -7.818 5.404 -1.753 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -9.619 7.237 -1.378 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.030 9.127 0.334 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -5.940 6.039 1.967 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -8.894 9.975 2.760 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -5.656 7.453 3.961 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -7.115 9.395 4.352 1.00 0.00 H new ATOM 229 N ASP A 20 -7.651 1.707 -0.446 1.00 0.00 N ATOM 230 CA ASP A 20 -7.447 0.424 -1.145 1.00 0.00 C ATOM 231 C ASP A 20 -6.087 0.348 -1.849 1.00 0.00 C ATOM 232 O ASP A 20 -5.783 -0.625 -2.535 1.00 0.00 O ATOM 233 CB ASP A 20 -8.622 0.071 -2.092 1.00 0.00 C ATOM 234 CG ASP A 20 -8.584 0.750 -3.452 1.00 0.00 C ATOM 235 OD1 ASP A 20 -7.735 0.390 -4.291 1.00 0.00 O ATOM 236 OD2 ASP A 20 -9.406 1.658 -3.691 1.00 0.00 O ATOM 0 H ASP A 20 -7.805 1.589 0.555 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.435 -0.344 -0.372 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.634 -1.008 -2.243 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -9.557 0.334 -1.598 1.00 0.00 H new ATOM 241 N LYS A 21 -5.248 1.347 -1.614 1.00 0.00 N ATOM 242 CA LYS A 21 -3.902 1.378 -2.176 1.00 0.00 C ATOM 243 C LYS A 21 -2.890 1.215 -1.053 1.00 0.00 C ATOM 244 O LYS A 21 -3.073 1.762 0.032 1.00 0.00 O ATOM 245 CB LYS A 21 -3.623 2.705 -2.891 1.00 0.00 C ATOM 246 CG LYS A 21 -4.738 3.185 -3.804 1.00 0.00 C ATOM 247 CD LYS A 21 -4.940 2.260 -4.992 1.00 0.00 C ATOM 248 CE LYS A 21 -6.085 2.740 -5.868 1.00 0.00 C ATOM 249 NZ LYS A 21 -7.361 2.821 -5.111 1.00 0.00 N ATOM 0 H LYS A 21 -5.477 2.154 -1.033 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.819 0.567 -2.899 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.432 3.472 -2.141 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.711 2.600 -3.479 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.666 3.254 -3.237 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.507 4.189 -4.161 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.023 2.212 -5.580 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.146 1.249 -4.640 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.843 3.720 -6.278 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.206 2.062 -6.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -7.926 3.617 -5.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.894 1.936 -5.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.157 2.966 -4.102 1.00 0.00 H new ATOM 263 N CYS A 22 -1.822 0.484 -1.295 1.00 0.00 N ATOM 264 CA CYS A 22 -0.811 0.307 -0.267 1.00 0.00 C ATOM 265 C CYS A 22 0.299 1.335 -0.438 1.00 0.00 C ATOM 266 O CYS A 22 1.009 1.353 -1.447 1.00 0.00 O ATOM 267 CB CYS A 22 -0.261 -1.117 -0.271 1.00 0.00 C ATOM 268 SG CYS A 22 -1.553 -2.380 -0.059 1.00 0.00 S ATOM 0 H CYS A 22 -1.630 0.009 -2.177 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.276 0.468 0.706 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.263 -1.295 -1.210 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.473 -1.219 0.528 1.00 0.00 H new ATOM 273 N THR A 23 0.432 2.198 0.554 1.00 0.00 N ATOM 274 CA THR A 23 1.435 3.244 0.537 1.00 0.00 C ATOM 275 C THR A 23 2.567 2.926 1.502 1.00 0.00 C ATOM 276 O THR A 23 2.466 2.012 2.321 1.00 0.00 O ATOM 277 CB THR A 23 0.817 4.610 0.897 1.00 0.00 C ATOM 278 OG1 THR A 23 0.086 4.509 2.124 1.00 0.00 O ATOM 279 CG2 THR A 23 -0.106 5.099 -0.210 1.00 0.00 C ATOM 0 H THR A 23 -0.151 2.192 1.391 1.00 0.00 H new ATOM 0 HA THR A 23 1.836 3.296 -0.475 1.00 0.00 H new ATOM 0 HB THR A 23 1.628 5.329 1.015 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.302 5.381 2.346 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.529 6.064 0.069 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.460 5.204 -1.136 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.911 4.379 -0.357 1.00 0.00 H new ATOM 287 N ARG A 24 3.639 3.684 1.400 1.00 0.00 N ATOM 288 CA ARG A 24 4.791 3.501 2.255 1.00 0.00 C ATOM 289 C ARG A 24 5.450 4.850 2.483 1.00 0.00 C ATOM 290 O ARG A 24 5.665 5.601 1.533 1.00 0.00 O ATOM 291 CB ARG A 24 5.766 2.514 1.615 1.00 0.00 C ATOM 292 CG ARG A 24 6.744 1.895 2.595 1.00 0.00 C ATOM 293 CD ARG A 24 7.209 0.536 2.103 1.00 0.00 C ATOM 294 NE ARG A 24 8.034 -0.158 3.089 1.00 0.00 N ATOM 295 CZ ARG A 24 8.282 -1.466 3.052 1.00 0.00 C ATOM 296 NH1 ARG A 24 7.740 -2.219 2.101 1.00 0.00 N ATOM 297 NH2 ARG A 24 9.061 -2.025 3.972 1.00 0.00 N ATOM 0 H ARG A 24 3.735 4.442 0.724 1.00 0.00 H new ATOM 0 HA ARG A 24 4.483 3.089 3.216 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.198 1.719 1.132 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.326 3.027 0.833 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.603 2.554 2.725 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.271 1.792 3.572 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.341 -0.078 1.863 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.776 0.661 1.181 1.00 0.00 H new ATOM 0 HE ARG A 24 8.442 0.389 3.847 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.134 -1.795 1.399 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.930 -3.221 2.073 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.471 -1.452 4.710 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.249 -3.027 3.941 1.00 0.00 H new ATOM 311 N ASN A 25 5.724 5.165 3.746 1.00 0.00 N ATOM 312 CA ASN A 25 6.324 6.447 4.124 1.00 0.00 C ATOM 313 C ASN A 25 5.420 7.597 3.692 1.00 0.00 C ATOM 314 O ASN A 25 5.887 8.684 3.360 1.00 0.00 O ATOM 315 CB ASN A 25 7.719 6.623 3.507 1.00 0.00 C ATOM 316 CG ASN A 25 8.671 5.499 3.865 1.00 0.00 C ATOM 317 OD1 ASN A 25 8.831 5.147 5.031 1.00 0.00 O ATOM 318 ND2 ASN A 25 9.320 4.931 2.858 1.00 0.00 N ATOM 0 H ASN A 25 5.539 4.545 4.534 1.00 0.00 H new ATOM 0 HA ASN A 25 6.432 6.454 5.209 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.626 6.681 2.423 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.142 7.570 3.842 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.979 4.174 3.038 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.160 5.251 1.903 1.00 0.00 H new ATOM 325 N GLY A 26 4.116 7.333 3.696 1.00 0.00 N ATOM 326 CA GLY A 26 3.138 8.329 3.300 1.00 0.00 C ATOM 327 C GLY A 26 3.179 8.633 1.813 1.00 0.00 C ATOM 328 O GLY A 26 2.742 9.696 1.380 1.00 0.00 O ATOM 0 H GLY A 26 3.717 6.435 3.970 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.141 7.979 3.568 1.00 0.00 H new ATOM 0 HA3 GLY A 26 3.314 9.248 3.859 1.00 0.00 H new ATOM 332 N LEU A 27 3.702 7.696 1.030 1.00 0.00 N ATOM 333 CA LEU A 27 3.803 7.870 -0.414 1.00 0.00 C ATOM 334 C LEU A 27 3.445 6.576 -1.138 1.00 0.00 C ATOM 335 O LEU A 27 3.760 5.484 -0.661 1.00 0.00 O ATOM 336 CB LEU A 27 5.223 8.301 -0.802 1.00 0.00 C ATOM 337 CG LEU A 27 5.652 9.686 -0.311 1.00 0.00 C ATOM 338 CD1 LEU A 27 7.129 9.912 -0.591 1.00 0.00 C ATOM 339 CD2 LEU A 27 4.816 10.770 -0.974 1.00 0.00 C ATOM 0 H LEU A 27 4.063 6.806 1.372 1.00 0.00 H new ATOM 0 HA LEU A 27 3.099 8.647 -0.712 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.926 7.564 -0.414 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.306 8.279 -1.889 1.00 0.00 H new ATOM 0 HG LEU A 27 5.490 9.736 0.766 1.00 0.00 H new ATOM 0 HD11 LEU A 27 7.419 10.901 -0.236 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.717 9.154 -0.074 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.311 9.843 -1.664 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.135 11.748 -0.613 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.948 10.722 -2.055 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.764 10.619 -0.730 1.00 0.00 H new ATOM 351 N PRO A 28 2.782 6.674 -2.299 1.00 0.00 N ATOM 352 CA PRO A 28 2.385 5.511 -3.096 1.00 0.00 C ATOM 353 C PRO A 28 3.581 4.883 -3.806 1.00 0.00 C ATOM 354 O PRO A 28 3.693 4.928 -5.029 1.00 0.00 O ATOM 355 CB PRO A 28 1.380 6.077 -4.113 1.00 0.00 C ATOM 356 CG PRO A 28 1.146 7.499 -3.710 1.00 0.00 C ATOM 357 CD PRO A 28 2.361 7.923 -2.938 1.00 0.00 C ATOM 0 HA PRO A 28 1.961 4.718 -2.480 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.775 6.018 -5.127 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.450 5.509 -4.100 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.001 8.132 -4.585 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.247 7.587 -3.100 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.136 8.327 -3.590 1.00 0.00 H new ATOM 0 HD3 PRO A 28 2.127 8.695 -2.205 1.00 0.00 H new ATOM 365 N VAL A 29 4.481 4.321 -3.016 1.00 0.00 N ATOM 366 CA VAL A 29 5.693 3.702 -3.540 1.00 0.00 C ATOM 367 C VAL A 29 5.453 2.237 -3.891 1.00 0.00 C ATOM 368 O VAL A 29 5.992 1.728 -4.870 1.00 0.00 O ATOM 369 CB VAL A 29 6.853 3.797 -2.522 1.00 0.00 C ATOM 370 CG1 VAL A 29 8.141 3.237 -3.105 1.00 0.00 C ATOM 371 CG2 VAL A 29 7.052 5.236 -2.068 1.00 0.00 C ATOM 0 H VAL A 29 4.396 4.280 -2.000 1.00 0.00 H new ATOM 0 HA VAL A 29 5.966 4.246 -4.444 1.00 0.00 H new ATOM 0 HB VAL A 29 6.587 3.194 -1.653 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.939 3.317 -2.367 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.995 2.190 -3.370 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.413 3.802 -3.996 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.873 5.281 -1.352 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.287 5.860 -2.930 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.139 5.598 -1.596 1.00 0.00 H new