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 Set 1.1: A 11 ASN : amide:sc= 1.43 K(o=1.3,f=-4.7) USER MOD Set 1.2: A 12 THR OG1 : rot -25:sc= -0.111 USER MOD Single : A 1 CYS N :NH3+ 154:sc= 0.432 (180deg=0.159) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -160:sc= -0.561 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -0.0329 USER MOD Single : A 21 LYS NZ :NH3+ 155:sc= -0.858! (180deg=-1.84!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -2.01! K(o=-2!,f=-0.046) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.662 1.731 -3.143 1.00 0.00 N ATOM 2 CA CYS A 1 4.398 0.314 -3.356 1.00 0.00 C ATOM 3 C CYS A 1 3.590 0.100 -4.628 1.00 0.00 C ATOM 4 O CYS A 1 3.866 -0.811 -5.401 1.00 0.00 O ATOM 5 CB CYS A 1 3.655 -0.272 -2.157 1.00 0.00 C ATOM 6 SG CYS A 1 4.425 0.121 -0.550 1.00 0.00 S ATOM 0 H3 CYS A 1 4.800 1.910 -2.128 1.00 0.00 H new ATOM 0 HA CYS A 1 5.354 -0.198 -3.465 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.630 0.100 -2.159 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.601 -1.355 -2.268 1.00 0.00 H new ATOM 11 N GLY A 2 2.592 0.950 -4.834 1.00 0.00 N ATOM 12 CA GLY A 2 1.754 0.840 -6.019 1.00 0.00 C ATOM 13 C GLY A 2 0.676 -0.221 -5.879 1.00 0.00 C ATOM 14 O GLY A 2 -0.404 -0.091 -6.457 1.00 0.00 O ATOM 0 H GLY A 2 2.346 1.714 -4.204 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.286 1.804 -6.218 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.379 0.605 -6.880 1.00 0.00 H new ATOM 18 N GLU A 3 0.983 -1.272 -5.122 1.00 0.00 N ATOM 19 CA GLU A 3 0.065 -2.383 -4.899 1.00 0.00 C ATOM 20 C GLU A 3 -1.257 -1.939 -4.297 1.00 0.00 C ATOM 21 O GLU A 3 -1.454 -0.778 -3.923 1.00 0.00 O ATOM 22 CB GLU A 3 0.685 -3.418 -3.965 1.00 0.00 C ATOM 23 CG GLU A 3 1.933 -4.071 -4.516 1.00 0.00 C ATOM 24 CD GLU A 3 1.619 -4.973 -5.690 1.00 0.00 C ATOM 25 OE1 GLU A 3 0.808 -5.910 -5.507 1.00 0.00 O ATOM 26 OE2 GLU A 3 2.166 -4.746 -6.785 1.00 0.00 O ATOM 0 H GLU A 3 1.879 -1.376 -4.645 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.125 -2.815 -5.882 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.926 -2.939 -3.016 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -0.054 -4.191 -3.753 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.640 -3.302 -4.827 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.418 -4.651 -3.731 1.00 0.00 H new ATOM 33 N THR A 4 -2.144 -2.900 -4.178 1.00 0.00 N ATOM 34 CA THR A 4 -3.454 -2.677 -3.609 1.00 0.00 C ATOM 35 C THR A 4 -3.742 -3.709 -2.531 1.00 0.00 C ATOM 36 O THR A 4 -3.196 -4.814 -2.550 1.00 0.00 O ATOM 37 CB THR A 4 -4.558 -2.732 -4.683 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.402 -3.907 -5.489 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.522 -1.498 -5.573 1.00 0.00 C ATOM 0 H THR A 4 -1.977 -3.862 -4.474 1.00 0.00 H new ATOM 0 HA THR A 4 -3.454 -1.679 -3.171 1.00 0.00 H new ATOM 0 HB THR A 4 -5.521 -2.762 -4.172 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.109 -3.935 -6.167 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.312 -1.565 -6.321 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.673 -0.606 -4.965 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.555 -1.437 -6.072 1.00 0.00 H new ATOM 47 N CYS A 5 -4.582 -3.339 -1.590 1.00 0.00 N ATOM 48 CA CYS A 5 -4.935 -4.222 -0.498 1.00 0.00 C ATOM 49 C CYS A 5 -6.272 -4.899 -0.731 1.00 0.00 C ATOM 50 O CYS A 5 -7.241 -4.269 -1.157 1.00 0.00 O ATOM 51 CB CYS A 5 -4.954 -3.454 0.815 1.00 0.00 C ATOM 52 SG CYS A 5 -5.349 -1.684 0.640 1.00 0.00 S ATOM 0 H CYS A 5 -5.037 -2.426 -1.558 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.176 -5.002 -0.446 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.684 -3.913 1.481 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.980 -3.552 1.294 1.00 0.00 H new ATOM 57 N VAL A 6 -6.318 -6.185 -0.424 1.00 0.00 N ATOM 58 CA VAL A 6 -7.531 -6.974 -0.574 1.00 0.00 C ATOM 59 C VAL A 6 -8.424 -6.761 0.639 1.00 0.00 C ATOM 60 O VAL A 6 -8.659 -7.665 1.440 1.00 0.00 O ATOM 61 CB VAL A 6 -7.224 -8.478 -0.749 1.00 0.00 C ATOM 62 CG1 VAL A 6 -8.463 -9.236 -1.208 1.00 0.00 C ATOM 63 CG2 VAL A 6 -6.076 -8.684 -1.726 1.00 0.00 C ATOM 0 H VAL A 6 -5.520 -6.710 -0.066 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.042 -6.640 -1.477 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.923 -8.876 0.220 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.221 -10.292 -1.324 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.254 -9.124 -0.466 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -8.802 -8.835 -2.163 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.877 -9.750 -1.834 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.344 -8.265 -2.696 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.183 -8.185 -1.349 1.00 0.00 H new ATOM 73 N GLY A 7 -8.885 -5.535 0.774 1.00 0.00 N ATOM 74 CA GLY A 7 -9.723 -5.166 1.893 1.00 0.00 C ATOM 75 C GLY A 7 -8.900 -4.800 3.106 1.00 0.00 C ATOM 76 O GLY A 7 -9.367 -4.893 4.238 1.00 0.00 O ATOM 0 H GLY A 7 -8.692 -4.776 0.120 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.355 -4.323 1.613 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.387 -5.994 2.140 1.00 0.00 H new ATOM 80 N GLY A 8 -7.668 -4.372 2.860 1.00 0.00 N ATOM 81 CA GLY A 8 -6.790 -3.981 3.950 1.00 0.00 C ATOM 82 C GLY A 8 -5.496 -4.769 3.980 1.00 0.00 C ATOM 83 O GLY A 8 -4.543 -4.386 4.656 1.00 0.00 O ATOM 0 H GLY A 8 -7.261 -4.288 1.929 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.560 -2.919 3.861 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.313 -4.116 4.897 1.00 0.00 H new ATOM 87 N THR A 9 -5.465 -5.875 3.262 1.00 0.00 N ATOM 88 CA THR A 9 -4.288 -6.728 3.226 1.00 0.00 C ATOM 89 C THR A 9 -3.313 -6.341 2.118 1.00 0.00 C ATOM 90 O THR A 9 -3.641 -6.414 0.936 1.00 0.00 O ATOM 91 CB THR A 9 -4.699 -8.191 3.031 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.831 -8.257 2.155 1.00 0.00 O ATOM 93 CG2 THR A 9 -5.031 -8.848 4.363 1.00 0.00 C ATOM 0 H THR A 9 -6.244 -6.207 2.693 1.00 0.00 H new ATOM 0 HA THR A 9 -3.782 -6.596 4.182 1.00 0.00 H new ATOM 0 HB THR A 9 -3.862 -8.731 2.588 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.286 -9.117 2.273 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.319 -9.886 4.195 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.157 -8.815 5.013 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.855 -8.314 4.836 1.00 0.00 H new ATOM 101 N CYS A 10 -2.108 -5.956 2.509 1.00 0.00 N ATOM 102 CA CYS A 10 -1.071 -5.586 1.554 1.00 0.00 C ATOM 103 C CYS A 10 -0.019 -6.686 1.466 1.00 0.00 C ATOM 104 O CYS A 10 0.474 -7.161 2.488 1.00 0.00 O ATOM 105 CB CYS A 10 -0.431 -4.256 1.956 1.00 0.00 C ATOM 106 SG CYS A 10 -1.524 -2.831 1.688 1.00 0.00 S ATOM 0 H CYS A 10 -1.822 -5.891 3.486 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.525 -5.465 0.570 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.150 -4.298 3.008 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.487 -4.114 1.386 1.00 0.00 H new ATOM 111 N ASN A 11 0.304 -7.101 0.245 1.00 0.00 N ATOM 112 CA ASN A 11 1.286 -8.163 0.038 1.00 0.00 C ATOM 113 C ASN A 11 2.702 -7.675 0.331 1.00 0.00 C ATOM 114 O ASN A 11 3.535 -8.434 0.823 1.00 0.00 O ATOM 115 CB ASN A 11 1.193 -8.745 -1.389 1.00 0.00 C ATOM 116 CG ASN A 11 1.502 -7.742 -2.494 1.00 0.00 C ATOM 117 OD1 ASN A 11 2.606 -7.208 -2.582 1.00 0.00 O ATOM 118 ND2 ASN A 11 0.525 -7.493 -3.354 1.00 0.00 N ATOM 0 H ASN A 11 -0.097 -6.721 -0.613 1.00 0.00 H new ATOM 0 HA ASN A 11 1.053 -8.962 0.742 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.883 -9.585 -1.473 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.189 -9.141 -1.543 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.676 -6.839 -4.122 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -0.378 -7.956 -3.248 1.00 0.00 H new ATOM 125 N THR A 12 2.974 -6.417 0.015 1.00 0.00 N ATOM 126 CA THR A 12 4.291 -5.851 0.235 1.00 0.00 C ATOM 127 C THR A 12 4.481 -5.445 1.697 1.00 0.00 C ATOM 128 O THR A 12 3.764 -4.580 2.220 1.00 0.00 O ATOM 129 CB THR A 12 4.509 -4.630 -0.669 1.00 0.00 C ATOM 130 OG1 THR A 12 3.716 -4.758 -1.856 1.00 0.00 O ATOM 131 CG2 THR A 12 5.976 -4.492 -1.046 1.00 0.00 C ATOM 0 H THR A 12 2.299 -5.772 -0.394 1.00 0.00 H new ATOM 0 HA THR A 12 5.025 -6.618 -0.011 1.00 0.00 H new ATOM 0 HB THR A 12 4.206 -3.737 -0.122 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.534 -5.706 -2.027 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.107 -3.620 -1.687 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.574 -4.371 -0.143 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.300 -5.386 -1.579 1.00 0.00 H new ATOM 139 N PRO A 13 5.457 -6.061 2.379 1.00 0.00 N ATOM 140 CA PRO A 13 5.740 -5.764 3.778 1.00 0.00 C ATOM 141 C PRO A 13 6.160 -4.317 3.972 1.00 0.00 C ATOM 142 O PRO A 13 7.060 -3.814 3.293 1.00 0.00 O ATOM 143 CB PRO A 13 6.883 -6.720 4.142 1.00 0.00 C ATOM 144 CG PRO A 13 7.474 -7.139 2.839 1.00 0.00 C ATOM 145 CD PRO A 13 6.356 -7.092 1.835 1.00 0.00 C ATOM 0 HA PRO A 13 4.861 -5.897 4.409 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.625 -6.226 4.770 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.514 -7.580 4.701 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.286 -6.473 2.548 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.894 -8.143 2.907 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.718 -6.827 0.842 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.855 -8.056 1.745 1.00 0.00 H new ATOM 153 N GLY A 14 5.491 -3.648 4.893 1.00 0.00 N ATOM 154 CA GLY A 14 5.784 -2.262 5.160 1.00 0.00 C ATOM 155 C GLY A 14 4.844 -1.331 4.434 1.00 0.00 C ATOM 156 O GLY A 14 4.865 -0.121 4.654 1.00 0.00 O ATOM 0 H GLY A 14 4.745 -4.045 5.464 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.718 -2.078 6.232 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.810 -2.045 4.862 1.00 0.00 H new ATOM 160 N CYS A 15 4.007 -1.890 3.573 1.00 0.00 N ATOM 161 CA CYS A 15 3.050 -1.082 2.837 1.00 0.00 C ATOM 162 C CYS A 15 1.723 -1.038 3.579 1.00 0.00 C ATOM 163 O CYS A 15 1.105 -2.068 3.840 1.00 0.00 O ATOM 164 CB CYS A 15 2.862 -1.601 1.409 1.00 0.00 C ATOM 165 SG CYS A 15 4.409 -1.647 0.447 1.00 0.00 S ATOM 0 H CYS A 15 3.971 -2.889 3.369 1.00 0.00 H new ATOM 0 HA CYS A 15 3.444 -0.068 2.765 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.437 -2.604 1.448 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.140 -0.968 0.892 1.00 0.00 H new ATOM 170 N THR A 16 1.309 0.164 3.924 1.00 0.00 N ATOM 171 CA THR A 16 0.068 0.382 4.645 1.00 0.00 C ATOM 172 C THR A 16 -1.092 0.599 3.684 1.00 0.00 C ATOM 173 O THR A 16 -0.976 1.336 2.702 1.00 0.00 O ATOM 174 CB THR A 16 0.217 1.574 5.617 1.00 0.00 C ATOM 175 OG1 THR A 16 0.896 1.137 6.800 1.00 0.00 O ATOM 176 CG2 THR A 16 -1.123 2.197 5.991 1.00 0.00 C ATOM 0 H THR A 16 1.823 1.019 3.713 1.00 0.00 H new ATOM 0 HA THR A 16 -0.153 -0.511 5.229 1.00 0.00 H new ATOM 0 HB THR A 16 0.795 2.344 5.107 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.994 1.891 7.418 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.959 3.029 6.675 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.619 2.560 5.091 1.00 0.00 H new ATOM 0 HG23 THR A 16 -1.750 1.448 6.474 1.00 0.00 H new ATOM 184 N CYS A 17 -2.199 -0.060 3.969 1.00 0.00 N ATOM 185 CA CYS A 17 -3.382 0.037 3.143 1.00 0.00 C ATOM 186 C CYS A 17 -4.111 1.356 3.375 1.00 0.00 C ATOM 187 O CYS A 17 -4.530 1.666 4.491 1.00 0.00 O ATOM 188 CB CYS A 17 -4.298 -1.146 3.439 1.00 0.00 C ATOM 189 SG CYS A 17 -5.873 -1.127 2.518 1.00 0.00 S ATOM 0 H CYS A 17 -2.301 -0.675 4.777 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.084 0.012 2.095 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.766 -2.069 3.207 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.516 -1.163 4.507 1.00 0.00 H new ATOM 194 N SER A 18 -4.253 2.128 2.311 1.00 0.00 N ATOM 195 CA SER A 18 -4.923 3.414 2.360 1.00 0.00 C ATOM 196 C SER A 18 -5.551 3.719 1.002 1.00 0.00 C ATOM 197 O SER A 18 -4.891 3.604 -0.030 1.00 0.00 O ATOM 198 CB SER A 18 -3.931 4.514 2.745 1.00 0.00 C ATOM 199 OG SER A 18 -3.313 4.231 3.989 1.00 0.00 O ATOM 0 H SER A 18 -3.905 1.878 1.385 1.00 0.00 H new ATOM 0 HA SER A 18 -5.708 3.378 3.115 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.170 4.609 1.971 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.449 5.471 2.802 1.00 0.00 H new ATOM 0 HG SER A 18 -2.683 4.948 4.212 1.00 0.00 H new ATOM 205 N TRP A 19 -6.826 4.091 1.011 1.00 0.00 N ATOM 206 CA TRP A 19 -7.559 4.408 -0.214 1.00 0.00 C ATOM 207 C TRP A 19 -7.454 3.263 -1.228 1.00 0.00 C ATOM 208 O TRP A 19 -7.170 3.478 -2.405 1.00 0.00 O ATOM 209 CB TRP A 19 -7.050 5.727 -0.818 1.00 0.00 C ATOM 210 CG TRP A 19 -7.951 6.302 -1.875 1.00 0.00 C ATOM 211 CD1 TRP A 19 -7.570 6.819 -3.080 1.00 0.00 C ATOM 212 CD2 TRP A 19 -9.381 6.422 -1.822 1.00 0.00 C ATOM 213 NE1 TRP A 19 -8.671 7.251 -3.779 1.00 0.00 N ATOM 214 CE2 TRP A 19 -9.793 7.017 -3.028 1.00 0.00 C ATOM 215 CE3 TRP A 19 -10.351 6.082 -0.873 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.133 7.281 -3.311 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.679 6.344 -1.154 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.060 6.937 -2.363 1.00 0.00 C ATOM 0 H TRP A 19 -7.381 4.182 1.862 1.00 0.00 H new ATOM 0 HA TRP A 19 -8.612 4.532 0.039 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -6.931 6.459 -0.019 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -6.062 5.561 -1.248 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.551 6.880 -3.432 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -8.656 7.677 -4.706 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.067 5.623 0.063 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.429 7.740 -4.243 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -12.436 6.087 -0.428 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -13.106 7.127 -2.552 1.00 0.00 H new ATOM 229 N ASP A 20 -7.695 2.043 -0.743 1.00 0.00 N ATOM 230 CA ASP A 20 -7.662 0.816 -1.557 1.00 0.00 C ATOM 231 C ASP A 20 -6.302 0.592 -2.212 1.00 0.00 C ATOM 232 O ASP A 20 -6.205 -0.129 -3.204 1.00 0.00 O ATOM 233 CB ASP A 20 -8.726 0.838 -2.667 1.00 0.00 C ATOM 234 CG ASP A 20 -9.970 1.626 -2.311 1.00 0.00 C ATOM 235 OD1 ASP A 20 -10.646 1.269 -1.325 1.00 0.00 O ATOM 236 OD2 ASP A 20 -10.259 2.612 -3.028 1.00 0.00 O ATOM 0 H ASP A 20 -7.922 1.872 0.237 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.867 0.002 -0.862 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.286 1.261 -3.570 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -9.012 -0.187 -2.902 1.00 0.00 H new ATOM 241 N LYS A 21 -5.258 1.206 -1.678 1.00 0.00 N ATOM 242 CA LYS A 21 -3.922 1.058 -2.245 1.00 0.00 C ATOM 243 C LYS A 21 -2.883 1.017 -1.136 1.00 0.00 C ATOM 244 O LYS A 21 -3.084 1.578 -0.067 1.00 0.00 O ATOM 245 CB LYS A 21 -3.620 2.198 -3.224 1.00 0.00 C ATOM 246 CG LYS A 21 -4.560 2.223 -4.424 1.00 0.00 C ATOM 247 CD LYS A 21 -5.091 3.618 -4.712 1.00 0.00 C ATOM 248 CE LYS A 21 -6.326 3.566 -5.605 1.00 0.00 C ATOM 249 NZ LYS A 21 -7.470 2.876 -4.939 1.00 0.00 N ATOM 0 H LYS A 21 -5.307 1.809 -0.857 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.881 0.118 -2.796 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.689 3.149 -2.696 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.593 2.103 -3.577 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.034 1.848 -5.302 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.397 1.549 -4.241 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.338 4.116 -3.775 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.315 4.213 -5.194 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.621 4.580 -5.874 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.081 3.049 -6.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.365 3.211 -5.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.387 1.849 -5.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.457 3.086 -3.921 1.00 0.00 H new ATOM 263 N CYS A 22 -1.787 0.333 -1.379 1.00 0.00 N ATOM 264 CA CYS A 22 -0.745 0.215 -0.372 1.00 0.00 C ATOM 265 C CYS A 22 0.320 1.288 -0.548 1.00 0.00 C ATOM 266 O CYS A 22 0.950 1.398 -1.602 1.00 0.00 O ATOM 267 CB CYS A 22 -0.125 -1.180 -0.416 1.00 0.00 C ATOM 268 SG CYS A 22 -1.359 -2.511 -0.307 1.00 0.00 S ATOM 0 H CYS A 22 -1.591 -0.148 -2.257 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.200 0.364 0.607 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.440 -1.291 -1.341 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.585 -1.282 0.405 1.00 0.00 H new ATOM 273 N THR A 23 0.513 2.076 0.495 1.00 0.00 N ATOM 274 CA THR A 23 1.493 3.144 0.484 1.00 0.00 C ATOM 275 C THR A 23 2.654 2.817 1.415 1.00 0.00 C ATOM 276 O THR A 23 2.526 1.994 2.319 1.00 0.00 O ATOM 277 CB THR A 23 0.863 4.484 0.911 1.00 0.00 C ATOM 278 OG1 THR A 23 0.224 4.340 2.186 1.00 0.00 O ATOM 279 CG2 THR A 23 -0.149 4.964 -0.118 1.00 0.00 C ATOM 0 H THR A 23 -0.004 1.993 1.370 1.00 0.00 H new ATOM 0 HA THR A 23 1.861 3.237 -0.538 1.00 0.00 H new ATOM 0 HB THR A 23 1.659 5.225 0.984 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.173 5.196 2.452 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.578 5.911 0.208 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.347 5.102 -1.079 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.942 4.223 -0.222 1.00 0.00 H new ATOM 287 N ARG A 24 3.776 3.473 1.199 1.00 0.00 N ATOM 288 CA ARG A 24 4.948 3.270 2.023 1.00 0.00 C ATOM 289 C ARG A 24 5.418 4.620 2.529 1.00 0.00 C ATOM 290 O ARG A 24 5.682 5.519 1.732 1.00 0.00 O ATOM 291 CB ARG A 24 6.055 2.584 1.222 1.00 0.00 C ATOM 292 CG ARG A 24 7.075 1.865 2.086 1.00 0.00 C ATOM 293 CD ARG A 24 8.149 1.202 1.238 1.00 0.00 C ATOM 294 NE ARG A 24 8.905 0.198 1.990 1.00 0.00 N ATOM 295 CZ ARG A 24 8.431 -1.010 2.308 1.00 0.00 C ATOM 296 NH1 ARG A 24 7.237 -1.399 1.876 1.00 0.00 N ATOM 297 NH2 ARG A 24 9.162 -1.843 3.040 1.00 0.00 N ATOM 0 H ARG A 24 3.900 4.157 0.453 1.00 0.00 H new ATOM 0 HA ARG A 24 4.700 2.625 2.866 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.604 1.868 0.535 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.567 3.330 0.614 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.537 2.574 2.773 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.573 1.113 2.695 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.686 0.731 0.371 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.833 1.962 0.861 1.00 0.00 H new ATOM 0 HE ARG A 24 9.851 0.435 2.289 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.675 -0.774 1.298 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.881 -2.323 2.123 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.088 -1.561 3.361 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.797 -2.765 3.281 1.00 0.00 H new ATOM 311 N ASN A 25 5.482 4.765 3.847 1.00 0.00 N ATOM 312 CA ASN A 25 5.892 6.025 4.477 1.00 0.00 C ATOM 313 C ASN A 25 4.968 7.167 4.058 1.00 0.00 C ATOM 314 O ASN A 25 5.392 8.311 3.936 1.00 0.00 O ATOM 315 CB ASN A 25 7.349 6.369 4.132 1.00 0.00 C ATOM 316 CG ASN A 25 8.361 5.502 4.867 1.00 0.00 C ATOM 317 OD1 ASN A 25 9.545 5.501 4.538 1.00 0.00 O ATOM 318 ND2 ASN A 25 7.912 4.772 5.880 1.00 0.00 N ATOM 0 H ASN A 25 5.254 4.023 4.509 1.00 0.00 H new ATOM 0 HA ASN A 25 5.818 5.894 5.557 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.497 6.257 3.058 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.535 7.416 4.372 1.00 0.00 H new ATOM 0 HD21 ASN A 25 8.556 4.187 6.412 1.00 0.00 H new ATOM 0 HD22 ASN A 25 6.923 4.796 6.127 1.00 0.00 H new ATOM 325 N GLY A 26 3.696 6.835 3.848 1.00 0.00 N ATOM 326 CA GLY A 26 2.712 7.827 3.452 1.00 0.00 C ATOM 327 C GLY A 26 2.831 8.241 1.996 1.00 0.00 C ATOM 328 O GLY A 26 2.259 9.249 1.585 1.00 0.00 O ATOM 0 H GLY A 26 3.328 5.889 3.946 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.713 7.429 3.629 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.820 8.709 4.084 1.00 0.00 H new ATOM 332 N LEU A 27 3.564 7.464 1.210 1.00 0.00 N ATOM 333 CA LEU A 27 3.742 7.763 -0.204 1.00 0.00 C ATOM 334 C LEU A 27 3.400 6.540 -1.049 1.00 0.00 C ATOM 335 O LEU A 27 3.722 5.414 -0.674 1.00 0.00 O ATOM 336 CB LEU A 27 5.183 8.198 -0.484 1.00 0.00 C ATOM 337 CG LEU A 27 5.627 9.493 0.203 1.00 0.00 C ATOM 338 CD1 LEU A 27 7.107 9.736 -0.040 1.00 0.00 C ATOM 339 CD2 LEU A 27 4.806 10.672 -0.295 1.00 0.00 C ATOM 0 H LEU A 27 4.045 6.622 1.528 1.00 0.00 H new ATOM 0 HA LEU A 27 3.070 8.580 -0.469 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.853 7.395 -0.175 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.305 8.318 -1.560 1.00 0.00 H new ATOM 0 HG LEU A 27 5.462 9.390 1.275 1.00 0.00 H new ATOM 0 HD11 LEU A 27 7.410 10.659 0.454 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.683 8.903 0.363 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.291 9.820 -1.111 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.136 11.583 0.205 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.940 10.780 -1.371 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.752 10.500 -0.076 1.00 0.00 H new ATOM 351 N PRO A 28 2.735 6.735 -2.197 1.00 0.00 N ATOM 352 CA PRO A 28 2.347 5.640 -3.096 1.00 0.00 C ATOM 353 C PRO A 28 3.545 5.048 -3.833 1.00 0.00 C ATOM 354 O PRO A 28 3.643 5.119 -5.055 1.00 0.00 O ATOM 355 CB PRO A 28 1.368 6.296 -4.083 1.00 0.00 C ATOM 356 CG PRO A 28 1.097 7.663 -3.538 1.00 0.00 C ATOM 357 CD PRO A 28 2.299 8.033 -2.719 1.00 0.00 C ATOM 0 HA PRO A 28 1.908 4.805 -2.550 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.799 6.352 -5.083 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.448 5.718 -4.164 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.940 8.379 -4.344 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.194 7.667 -2.928 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.072 8.508 -3.323 1.00 0.00 H new ATOM 0 HD3 PRO A 28 2.047 8.729 -1.919 1.00 0.00 H new ATOM 365 N VAL A 29 4.458 4.482 -3.063 1.00 0.00 N ATOM 366 CA VAL A 29 5.676 3.886 -3.601 1.00 0.00 C ATOM 367 C VAL A 29 5.469 2.414 -3.945 1.00 0.00 C ATOM 368 O VAL A 29 6.039 1.906 -4.906 1.00 0.00 O ATOM 369 CB VAL A 29 6.849 4.015 -2.601 1.00 0.00 C ATOM 370 CG1 VAL A 29 8.142 3.474 -3.199 1.00 0.00 C ATOM 371 CG2 VAL A 29 7.027 5.462 -2.165 1.00 0.00 C ATOM 0 H VAL A 29 4.379 4.421 -2.048 1.00 0.00 H new ATOM 0 HA VAL A 29 5.921 4.432 -4.512 1.00 0.00 H new ATOM 0 HB VAL A 29 6.607 3.417 -1.723 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.949 3.578 -2.474 1.00 0.00 H new ATOM 0 HG12 VAL A 29 8.014 2.421 -3.451 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.389 4.036 -4.100 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.857 5.531 -1.462 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.238 6.081 -3.037 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.114 5.812 -1.684 1.00 0.00 H new