USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 177 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 NoAdj-H: A 1 CYS H3 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 16 THR OG1 : rot 89:sc= 1.25 USER MOD Set 1.2: A 24 HIS : no HD1:sc= -0.546 K(o=0.71,f=-2.7) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.00558 USER MOD Single : A 9 THR OG1 : rot -57:sc= 0.747 USER MOD Single : A 11 ASN : amide:sc= -1.21 K(o=-1.2,f=-0.21) USER MOD Single : A 12 THR OG1 : rot 176:sc= -0.728 USER MOD Single : A 18 SER OG : rot -160:sc= -0.371 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.148 -0.434 -0.268 1.00 71.20 N ATOM 2 CA CYS A 1 2.103 -0.750 -1.323 1.00 3.21 C ATOM 3 C CYS A 1 1.867 -2.155 -1.869 1.00 35.02 C ATOM 4 O CYS A 1 2.106 -2.424 -3.045 1.00 54.12 O ATOM 5 CB CYS A 1 3.535 -0.630 -0.796 1.00 13.00 C ATOM 6 SG CYS A 1 3.981 1.043 -0.230 1.00 42.14 S ATOM 0 HA CYS A 1 1.959 -0.036 -2.134 1.00 3.21 H new ATOM 0 HB2 CYS A 1 3.666 -1.329 0.030 1.00 13.00 H new ATOM 0 HB3 CYS A 1 4.227 -0.932 -1.582 1.00 13.00 H new ATOM 11 N GLY A 2 1.394 -3.048 -1.004 1.00 64.22 N ATOM 12 CA GLY A 2 1.133 -4.414 -1.418 1.00 31.44 C ATOM 13 C GLY A 2 2.406 -5.211 -1.626 1.00 14.04 C ATOM 14 O GLY A 2 2.453 -6.109 -2.466 1.00 14.41 O ATOM 0 H GLY A 2 1.187 -2.850 -0.025 1.00 64.22 H new ATOM 0 HA2 GLY A 2 0.518 -4.907 -0.665 1.00 31.44 H new ATOM 0 HA3 GLY A 2 0.558 -4.406 -2.344 1.00 31.44 H new ATOM 18 N GLU A 3 3.441 -4.881 -0.859 1.00 54.34 N ATOM 19 CA GLU A 3 4.721 -5.571 -0.967 1.00 35.14 C ATOM 20 C GLU A 3 4.859 -6.632 0.122 1.00 44.33 C ATOM 21 O GLU A 3 3.897 -6.952 0.819 1.00 33.45 O ATOM 22 CB GLU A 3 5.874 -4.571 -0.869 1.00 44.15 C ATOM 23 CG GLU A 3 6.843 -4.644 -2.038 1.00 1.22 C ATOM 24 CD GLU A 3 6.301 -3.978 -3.288 1.00 31.04 C ATOM 25 OE1 GLU A 3 5.105 -3.618 -3.296 1.00 71.32 O ATOM 26 OE2 GLU A 3 7.072 -3.817 -4.257 1.00 13.13 O ATOM 0 H GLU A 3 3.418 -4.141 -0.157 1.00 54.34 H new ATOM 0 HA GLU A 3 4.759 -6.064 -1.938 1.00 35.14 H new ATOM 0 HB2 GLU A 3 5.465 -3.562 -0.809 1.00 44.15 H new ATOM 0 HB3 GLU A 3 6.421 -4.749 0.057 1.00 44.15 H new ATOM 0 HG2 GLU A 3 7.783 -4.169 -1.756 1.00 1.22 H new ATOM 0 HG3 GLU A 3 7.066 -5.689 -2.255 1.00 1.22 H new ATOM 33 N THR A 4 6.065 -7.174 0.261 1.00 62.32 N ATOM 34 CA THR A 4 6.331 -8.200 1.262 1.00 41.33 C ATOM 35 C THR A 4 7.212 -7.659 2.382 1.00 14.13 C ATOM 36 O THR A 4 8.145 -6.893 2.138 1.00 34.12 O ATOM 37 CB THR A 4 7.014 -9.431 0.637 1.00 75.12 C ATOM 38 OG1 THR A 4 7.610 -9.078 -0.616 1.00 42.50 O ATOM 39 CG2 THR A 4 6.012 -10.557 0.428 1.00 40.25 C ATOM 0 H THR A 4 6.873 -6.919 -0.307 1.00 62.32 H new ATOM 0 HA THR A 4 5.367 -8.498 1.673 1.00 41.33 H new ATOM 0 HB THR A 4 7.788 -9.776 1.322 1.00 75.12 H new ATOM 0 HG1 THR A 4 8.043 -9.866 -1.006 1.00 42.50 H new ATOM 0 HG21 THR A 4 6.517 -11.416 -0.014 1.00 40.25 H new ATOM 0 HG22 THR A 4 5.582 -10.844 1.387 1.00 40.25 H new ATOM 0 HG23 THR A 4 5.219 -10.219 -0.239 1.00 40.25 H new ATOM 47 N CYS A 5 6.910 -8.062 3.612 1.00 23.11 N ATOM 48 CA CYS A 5 7.675 -7.618 4.772 1.00 75.44 C ATOM 49 C CYS A 5 7.804 -8.739 5.799 1.00 31.12 C ATOM 50 O CYS A 5 7.883 -8.488 7.002 1.00 44.33 O ATOM 51 CB CYS A 5 7.008 -6.399 5.412 1.00 70.11 C ATOM 52 SG CYS A 5 8.171 -5.258 6.226 1.00 41.30 S ATOM 0 H CYS A 5 6.141 -8.695 3.831 1.00 23.11 H new ATOM 0 HA CYS A 5 8.674 -7.342 4.434 1.00 75.44 H new ATOM 0 HB2 CYS A 5 6.458 -5.854 4.645 1.00 70.11 H new ATOM 0 HB3 CYS A 5 6.278 -6.741 6.145 1.00 70.11 H new ATOM 57 N VAL A 6 7.825 -9.978 5.316 1.00 14.54 N ATOM 58 CA VAL A 6 7.946 -11.137 6.192 1.00 73.33 C ATOM 59 C VAL A 6 9.176 -11.026 7.085 1.00 41.41 C ATOM 60 O VAL A 6 9.193 -11.538 8.203 1.00 12.33 O ATOM 61 CB VAL A 6 8.029 -12.445 5.382 1.00 25.02 C ATOM 62 CG1 VAL A 6 8.177 -13.640 6.312 1.00 40.03 C ATOM 63 CG2 VAL A 6 6.806 -12.599 4.492 1.00 34.41 C ATOM 0 H VAL A 6 7.760 -10.204 4.324 1.00 14.54 H new ATOM 0 HA VAL A 6 7.051 -11.159 6.814 1.00 73.33 H new ATOM 0 HB VAL A 6 8.911 -12.401 4.743 1.00 25.02 H new ATOM 0 HG11 VAL A 6 8.234 -14.555 5.722 1.00 40.03 H new ATOM 0 HG12 VAL A 6 9.087 -13.531 6.902 1.00 40.03 H new ATOM 0 HG13 VAL A 6 7.316 -13.691 6.979 1.00 40.03 H new ATOM 0 HG21 VAL A 6 6.882 -13.528 3.927 1.00 34.41 H new ATOM 0 HG22 VAL A 6 5.908 -12.621 5.109 1.00 34.41 H new ATOM 0 HG23 VAL A 6 6.751 -11.758 3.801 1.00 34.41 H new ATOM 73 N GLY A 7 10.206 -10.351 6.583 1.00 62.23 N ATOM 74 CA GLY A 7 11.427 -10.184 7.348 1.00 5.35 C ATOM 75 C GLY A 7 11.445 -8.888 8.135 1.00 23.34 C ATOM 76 O GLY A 7 12.379 -8.626 8.892 1.00 21.44 O ATOM 0 H GLY A 7 10.216 -9.917 5.660 1.00 62.23 H new ATOM 0 HA2 GLY A 7 11.540 -11.024 8.034 1.00 5.35 H new ATOM 0 HA3 GLY A 7 12.282 -10.207 6.672 1.00 5.35 H new ATOM 80 N GLY A 8 10.410 -8.074 7.955 1.00 11.34 N ATOM 81 CA GLY A 8 10.331 -6.807 8.660 1.00 70.41 C ATOM 82 C GLY A 8 11.381 -5.819 8.194 1.00 2.54 C ATOM 83 O GLY A 8 12.143 -5.284 9.001 1.00 51.41 O ATOM 0 H GLY A 8 9.625 -8.269 7.334 1.00 11.34 H new ATOM 0 HA2 GLY A 8 9.341 -6.375 8.516 1.00 70.41 H new ATOM 0 HA3 GLY A 8 10.450 -6.982 9.729 1.00 70.41 H new ATOM 87 N THR A 9 11.425 -5.575 6.888 1.00 13.42 N ATOM 88 CA THR A 9 12.391 -4.646 6.316 1.00 41.11 C ATOM 89 C THR A 9 11.757 -3.799 5.219 1.00 74.14 C ATOM 90 O THR A 9 12.112 -3.917 4.046 1.00 42.55 O ATOM 91 CB THR A 9 13.609 -5.389 5.735 1.00 30.34 C ATOM 92 OG1 THR A 9 14.448 -4.473 5.023 1.00 60.41 O ATOM 93 CG2 THR A 9 13.167 -6.509 4.805 1.00 13.40 C ATOM 0 H THR A 9 10.802 -6.008 6.206 1.00 13.42 H new ATOM 0 HA THR A 9 12.723 -3.997 7.126 1.00 41.11 H new ATOM 0 HB THR A 9 14.169 -5.825 6.562 1.00 30.34 H new ATOM 0 HG1 THR A 9 13.927 -4.030 4.321 1.00 60.41 H new ATOM 0 HG21 THR A 9 14.044 -7.019 4.407 1.00 13.40 H new ATOM 0 HG22 THR A 9 12.553 -7.220 5.358 1.00 13.40 H new ATOM 0 HG23 THR A 9 12.586 -6.091 3.983 1.00 13.40 H new ATOM 101 N CYS A 10 10.816 -2.945 5.607 1.00 53.35 N ATOM 102 CA CYS A 10 10.131 -2.077 4.656 1.00 70.01 C ATOM 103 C CYS A 10 10.385 -0.608 4.980 1.00 14.43 C ATOM 104 O CYS A 10 9.450 0.157 5.215 1.00 30.11 O ATOM 105 CB CYS A 10 8.628 -2.361 4.666 1.00 54.33 C ATOM 106 SG CYS A 10 8.138 -3.813 3.681 1.00 45.14 S ATOM 0 H CYS A 10 10.510 -2.835 6.574 1.00 53.35 H new ATOM 0 HA CYS A 10 10.526 -2.285 3.662 1.00 70.01 H new ATOM 0 HB2 CYS A 10 8.304 -2.508 5.696 1.00 54.33 H new ATOM 0 HB3 CYS A 10 8.101 -1.485 4.288 1.00 54.33 H new ATOM 111 N ASN A 11 11.656 -0.221 4.991 1.00 41.32 N ATOM 112 CA ASN A 11 12.033 1.157 5.286 1.00 24.35 C ATOM 113 C ASN A 11 12.090 1.991 4.010 1.00 12.15 C ATOM 114 O ASN A 11 13.152 2.474 3.617 1.00 1.20 O ATOM 115 CB ASN A 11 13.389 1.195 5.995 1.00 41.33 C ATOM 116 CG ASN A 11 14.438 0.363 5.282 1.00 53.30 C ATOM 117 OD1 ASN A 11 15.230 0.883 4.496 1.00 11.32 O ATOM 118 ND2 ASN A 11 14.446 -0.937 5.554 1.00 45.52 N ATOM 0 H ASN A 11 12.442 -0.842 4.799 1.00 41.32 H new ATOM 0 HA ASN A 11 11.274 1.583 5.943 1.00 24.35 H new ATOM 0 HB2 ASN A 11 13.732 2.227 6.062 1.00 41.33 H new ATOM 0 HB3 ASN A 11 13.273 0.831 7.016 1.00 41.33 H new ATOM 0 HD21 ASN A 11 15.128 -1.548 5.104 1.00 45.52 H new ATOM 0 HD22 ASN A 11 13.770 -1.324 6.213 1.00 45.52 H new ATOM 125 N THR A 12 10.938 2.158 3.367 1.00 23.42 N ATOM 126 CA THR A 12 10.856 2.933 2.136 1.00 73.32 C ATOM 127 C THR A 12 10.229 4.299 2.387 1.00 1.43 C ATOM 128 O THR A 12 9.399 4.474 3.279 1.00 33.44 O ATOM 129 CB THR A 12 10.036 2.194 1.061 1.00 15.42 C ATOM 130 OG1 THR A 12 9.408 1.040 1.631 1.00 42.12 O ATOM 131 CG2 THR A 12 10.921 1.774 -0.102 1.00 43.40 C ATOM 0 H THR A 12 10.049 1.767 3.679 1.00 23.42 H new ATOM 0 HA THR A 12 11.877 3.065 1.777 1.00 73.32 H new ATOM 0 HB THR A 12 9.272 2.875 0.687 1.00 15.42 H new ATOM 0 HG1 THR A 12 8.837 0.613 0.959 1.00 42.12 H new ATOM 0 HG21 THR A 12 10.319 1.254 -0.848 1.00 43.40 H new ATOM 0 HG22 THR A 12 11.374 2.657 -0.552 1.00 43.40 H new ATOM 0 HG23 THR A 12 11.705 1.109 0.259 1.00 43.40 H new ATOM 139 N PRO A 13 10.634 5.294 1.583 1.00 33.23 N ATOM 140 CA PRO A 13 10.123 6.663 1.699 1.00 30.10 C ATOM 141 C PRO A 13 8.665 6.776 1.268 1.00 53.01 C ATOM 142 O PRO A 13 8.369 6.971 0.090 1.00 51.41 O ATOM 143 CB PRO A 13 11.024 7.459 0.752 1.00 71.15 C ATOM 144 CG PRO A 13 11.503 6.460 -0.244 1.00 72.24 C ATOM 145 CD PRO A 13 11.621 5.158 0.499 1.00 74.02 C ATOM 0 HA PRO A 13 10.143 7.020 2.729 1.00 30.10 H new ATOM 0 HB2 PRO A 13 10.475 8.267 0.269 1.00 71.15 H new ATOM 0 HB3 PRO A 13 11.857 7.915 1.288 1.00 71.15 H new ATOM 0 HG2 PRO A 13 10.804 6.373 -1.076 1.00 72.24 H new ATOM 0 HG3 PRO A 13 12.464 6.758 -0.664 1.00 72.24 H new ATOM 0 HD2 PRO A 13 11.397 4.307 -0.144 1.00 74.02 H new ATOM 0 HD3 PRO A 13 12.628 5.007 0.889 1.00 74.02 H new ATOM 153 N GLY A 14 7.756 6.652 2.231 1.00 41.21 N ATOM 154 CA GLY A 14 6.339 6.744 1.930 1.00 24.23 C ATOM 155 C GLY A 14 5.627 5.415 2.084 1.00 70.33 C ATOM 156 O GLY A 14 4.433 5.306 1.803 1.00 60.51 O ATOM 0 H GLY A 14 7.976 6.490 3.214 1.00 41.21 H new ATOM 0 HA2 GLY A 14 5.877 7.479 2.590 1.00 24.23 H new ATOM 0 HA3 GLY A 14 6.210 7.106 0.910 1.00 24.23 H new ATOM 160 N CYS A 15 6.360 4.400 2.529 1.00 4.11 N ATOM 161 CA CYS A 15 5.793 3.070 2.718 1.00 40.54 C ATOM 162 C CYS A 15 6.192 2.496 4.074 1.00 52.10 C ATOM 163 O CYS A 15 7.323 2.673 4.528 1.00 71.20 O ATOM 164 CB CYS A 15 6.253 2.133 1.599 1.00 5.43 C ATOM 165 SG CYS A 15 5.164 0.698 1.336 1.00 34.45 S ATOM 0 H CYS A 15 7.349 4.473 2.766 1.00 4.11 H new ATOM 0 HA CYS A 15 4.707 3.157 2.686 1.00 40.54 H new ATOM 0 HB2 CYS A 15 6.320 2.699 0.670 1.00 5.43 H new ATOM 0 HB3 CYS A 15 7.257 1.776 1.828 1.00 5.43 H new ATOM 170 N THR A 16 5.255 1.807 4.717 1.00 35.24 N ATOM 171 CA THR A 16 5.507 1.207 6.022 1.00 53.15 C ATOM 172 C THR A 16 5.501 -0.315 5.937 1.00 13.12 C ATOM 173 O THR A 16 5.305 -0.887 4.864 1.00 2.23 O ATOM 174 CB THR A 16 4.460 1.657 7.058 1.00 20.44 C ATOM 175 OG1 THR A 16 3.791 2.836 6.599 1.00 13.22 O ATOM 176 CG2 THR A 16 5.114 1.930 8.404 1.00 23.13 C ATOM 0 H THR A 16 4.314 1.650 4.356 1.00 35.24 H new ATOM 0 HA THR A 16 6.492 1.546 6.342 1.00 53.15 H new ATOM 0 HB THR A 16 3.734 0.853 7.181 1.00 20.44 H new ATOM 0 HG1 THR A 16 3.009 2.582 6.065 1.00 13.22 H new ATOM 0 HG21 THR A 16 4.355 2.246 9.120 1.00 23.13 H new ATOM 0 HG22 THR A 16 5.597 1.022 8.765 1.00 23.13 H new ATOM 0 HG23 THR A 16 5.859 2.718 8.293 1.00 23.13 H new ATOM 184 N CYS A 17 5.715 -0.967 7.075 1.00 5.30 N ATOM 185 CA CYS A 17 5.735 -2.423 7.131 1.00 73.45 C ATOM 186 C CYS A 17 4.435 -2.962 7.721 1.00 72.53 C ATOM 187 O CYS A 17 3.873 -2.379 8.648 1.00 61.31 O ATOM 188 CB CYS A 17 6.924 -2.907 7.962 1.00 64.31 C ATOM 189 SG CYS A 17 7.205 -4.706 7.882 1.00 12.44 S ATOM 0 H CYS A 17 5.877 -0.509 7.972 1.00 5.30 H new ATOM 0 HA CYS A 17 5.836 -2.799 6.113 1.00 73.45 H new ATOM 0 HB2 CYS A 17 7.824 -2.394 7.622 1.00 64.31 H new ATOM 0 HB3 CYS A 17 6.767 -2.620 9.002 1.00 64.31 H new ATOM 194 N SER A 18 3.963 -4.080 7.177 1.00 52.44 N ATOM 195 CA SER A 18 2.728 -4.696 7.646 1.00 14.03 C ATOM 196 C SER A 18 2.861 -6.215 7.690 1.00 21.15 C ATOM 197 O SER A 18 2.007 -6.939 7.179 1.00 31.23 O ATOM 198 CB SER A 18 1.559 -4.302 6.741 1.00 44.54 C ATOM 199 OG SER A 18 1.421 -2.893 6.671 1.00 45.15 O ATOM 0 H SER A 18 4.418 -4.577 6.411 1.00 52.44 H new ATOM 0 HA SER A 18 2.533 -4.336 8.656 1.00 14.03 H new ATOM 0 HB2 SER A 18 1.717 -4.705 5.741 1.00 44.54 H new ATOM 0 HB3 SER A 18 0.637 -4.743 7.120 1.00 44.54 H new ATOM 0 HG SER A 18 0.516 -2.667 6.371 1.00 45.15 H new ATOM 205 N TRP A 19 3.939 -6.690 8.305 1.00 55.02 N ATOM 206 CA TRP A 19 4.185 -8.123 8.416 1.00 21.22 C ATOM 207 C TRP A 19 2.880 -8.887 8.609 1.00 14.23 C ATOM 208 O TRP A 19 1.991 -8.466 9.350 1.00 34.30 O ATOM 209 CB TRP A 19 5.135 -8.409 9.581 1.00 74.12 C ATOM 210 CG TRP A 19 5.568 -9.842 9.656 1.00 35.03 C ATOM 211 CD1 TRP A 19 6.766 -10.358 9.254 1.00 23.33 C ATOM 212 CD2 TRP A 19 4.804 -10.942 10.163 1.00 62.31 C ATOM 213 NE1 TRP A 19 6.794 -11.713 9.481 1.00 61.34 N ATOM 214 CE2 TRP A 19 5.603 -12.096 10.038 1.00 11.12 C ATOM 215 CE3 TRP A 19 3.525 -11.065 10.712 1.00 51.03 C ATOM 216 CZ2 TRP A 19 5.162 -13.353 10.441 1.00 33.51 C ATOM 217 CZ3 TRP A 19 3.088 -12.314 11.111 1.00 44.11 C ATOM 218 CH2 TRP A 19 3.905 -13.444 10.975 1.00 71.51 C ATOM 0 H TRP A 19 4.656 -6.104 8.734 1.00 55.02 H new ATOM 0 HA TRP A 19 4.647 -8.460 7.488 1.00 21.22 H new ATOM 0 HB2 TRP A 19 6.017 -7.775 9.486 1.00 74.12 H new ATOM 0 HB3 TRP A 19 4.645 -8.135 10.516 1.00 74.12 H new ATOM 0 HD1 TRP A 19 7.573 -9.786 8.821 1.00 23.33 H new ATOM 0 HE1 TRP A 19 7.576 -12.333 9.269 1.00 61.34 H new ATOM 0 HE3 TRP A 19 2.889 -10.199 10.823 1.00 51.03 H new ATOM 0 HZ2 TRP A 19 5.789 -14.226 10.336 1.00 33.51 H new ATOM 0 HZ3 TRP A 19 2.100 -12.421 11.535 1.00 44.11 H new ATOM 0 HH2 TRP A 19 3.536 -14.406 11.298 1.00 71.51 H new ATOM 229 N PRO A 20 2.759 -10.036 7.929 1.00 72.32 N ATOM 230 CA PRO A 20 3.810 -10.546 7.044 1.00 61.53 C ATOM 231 C PRO A 20 3.967 -9.703 5.783 1.00 12.23 C ATOM 232 O PRO A 20 5.075 -9.524 5.278 1.00 51.24 O ATOM 233 CB PRO A 20 3.323 -11.953 6.688 1.00 33.33 C ATOM 234 CG PRO A 20 1.843 -11.893 6.848 1.00 72.12 C ATOM 235 CD PRO A 20 1.586 -10.926 7.970 1.00 22.14 C ATOM 0 HA PRO A 20 4.789 -10.527 7.523 1.00 61.53 H new ATOM 0 HB2 PRO A 20 3.600 -12.222 5.669 1.00 33.33 H new ATOM 0 HB3 PRO A 20 3.762 -12.702 7.346 1.00 33.33 H new ATOM 0 HG2 PRO A 20 1.364 -11.559 5.928 1.00 72.12 H new ATOM 0 HG3 PRO A 20 1.435 -12.877 7.080 1.00 72.12 H new ATOM 0 HD2 PRO A 20 0.658 -10.375 7.820 1.00 22.14 H new ATOM 0 HD3 PRO A 20 1.502 -11.437 8.929 1.00 22.14 H new ATOM 243 N VAL A 21 2.850 -9.186 5.280 1.00 3.53 N ATOM 244 CA VAL A 21 2.864 -8.359 4.079 1.00 1.13 C ATOM 245 C VAL A 21 3.546 -7.021 4.341 1.00 44.11 C ATOM 246 O VAL A 21 4.150 -6.815 5.394 1.00 1.32 O ATOM 247 CB VAL A 21 1.438 -8.102 3.558 1.00 34.13 C ATOM 248 CG1 VAL A 21 0.698 -9.416 3.356 1.00 1.23 C ATOM 249 CG2 VAL A 21 0.677 -7.194 4.513 1.00 24.34 C ATOM 0 H VAL A 21 1.924 -9.325 5.686 1.00 3.53 H new ATOM 0 HA VAL A 21 3.426 -8.908 3.323 1.00 1.13 H new ATOM 0 HB VAL A 21 1.508 -7.600 2.593 1.00 34.13 H new ATOM 0 HG11 VAL A 21 -0.308 -9.214 2.988 1.00 1.23 H new ATOM 0 HG12 VAL A 21 1.234 -10.028 2.631 1.00 1.23 H new ATOM 0 HG13 VAL A 21 0.637 -9.949 4.305 1.00 1.23 H new ATOM 0 HG21 VAL A 21 -0.329 -7.023 4.129 1.00 24.34 H new ATOM 0 HG22 VAL A 21 0.616 -7.667 5.493 1.00 24.34 H new ATOM 0 HG23 VAL A 21 1.198 -6.241 4.602 1.00 24.34 H new ATOM 259 N CYS A 22 3.446 -6.113 3.376 1.00 62.24 N ATOM 260 CA CYS A 22 4.053 -4.794 3.500 1.00 2.42 C ATOM 261 C CYS A 22 3.062 -3.700 3.111 1.00 24.21 C ATOM 262 O CYS A 22 2.109 -3.946 2.374 1.00 15.30 O ATOM 263 CB CYS A 22 5.304 -4.700 2.623 1.00 14.45 C ATOM 264 SG CYS A 22 6.364 -3.265 2.992 1.00 22.13 S ATOM 0 H CYS A 22 2.949 -6.267 2.498 1.00 62.24 H new ATOM 0 HA CYS A 22 4.337 -4.649 4.542 1.00 2.42 H new ATOM 0 HB2 CYS A 22 5.889 -5.611 2.745 1.00 14.45 H new ATOM 0 HB3 CYS A 22 4.999 -4.654 1.577 1.00 14.45 H new ATOM 269 N GLY A 23 3.297 -2.491 3.612 1.00 34.14 N ATOM 270 CA GLY A 23 2.417 -1.378 3.307 1.00 61.15 C ATOM 271 C GLY A 23 2.146 -0.504 4.515 1.00 34.52 C ATOM 272 O GLY A 23 2.984 0.309 4.903 1.00 3.51 O ATOM 0 H GLY A 23 4.081 -2.263 4.223 1.00 34.14 H new ATOM 0 HA2 GLY A 23 2.862 -0.773 2.517 1.00 61.15 H new ATOM 0 HA3 GLY A 23 1.473 -1.761 2.921 1.00 61.15 H new ATOM 276 N HIS A 24 0.969 -0.671 5.112 1.00 65.31 N ATOM 277 CA HIS A 24 0.589 0.110 6.283 1.00 20.25 C ATOM 278 C HIS A 24 -0.318 -0.700 7.205 1.00 11.11 C ATOM 279 O HIS A 24 -0.887 -1.714 6.799 1.00 4.23 O ATOM 280 CB HIS A 24 -0.116 1.398 5.857 1.00 34.50 C ATOM 281 CG HIS A 24 0.634 2.177 4.821 1.00 22.23 C ATOM 282 ND1 HIS A 24 1.440 3.253 5.127 1.00 63.11 N ATOM 283 CD2 HIS A 24 0.699 2.030 3.477 1.00 30.34 C ATOM 284 CE1 HIS A 24 1.967 3.735 4.016 1.00 42.24 C ATOM 285 NE2 HIS A 24 1.534 3.010 3.000 1.00 15.32 N ATOM 0 H HIS A 24 0.263 -1.340 4.804 1.00 65.31 H new ATOM 0 HA HIS A 24 1.497 0.366 6.829 1.00 20.25 H new ATOM 0 HB2 HIS A 24 -1.104 1.150 5.469 1.00 34.50 H new ATOM 0 HB3 HIS A 24 -0.267 2.027 6.734 1.00 34.50 H new ATOM 0 HD2 HIS A 24 0.189 1.281 2.889 1.00 30.34 H new ATOM 0 HE1 HIS A 24 2.638 4.579 3.949 1.00 42.24 H new ATOM 0 HE2 HIS A 24 1.780 3.155 2.021 1.00 15.32 H new ATOM 293 N PHE A 25 -0.448 -0.246 8.447 1.00 14.02 N ATOM 294 CA PHE A 25 -1.285 -0.929 9.427 1.00 21.20 C ATOM 295 C PHE A 25 -2.738 -0.480 9.309 1.00 54.02 C ATOM 296 O PHE A 25 -3.657 -1.212 9.676 1.00 74.55 O ATOM 297 CB PHE A 25 -0.770 -0.662 10.843 1.00 34.01 C ATOM 298 CG PHE A 25 -1.554 -1.372 11.910 1.00 73.14 C ATOM 299 CD1 PHE A 25 -1.261 -2.684 12.246 1.00 51.12 C ATOM 300 CD2 PHE A 25 -2.584 -0.728 12.576 1.00 2.42 C ATOM 301 CE1 PHE A 25 -1.981 -3.340 13.226 1.00 15.32 C ATOM 302 CE2 PHE A 25 -3.307 -1.378 13.558 1.00 74.21 C ATOM 303 CZ PHE A 25 -3.005 -2.686 13.884 1.00 40.31 C ATOM 0 H PHE A 25 0.015 0.592 8.799 1.00 14.02 H new ATOM 0 HA PHE A 25 -1.237 -1.999 9.226 1.00 21.20 H new ATOM 0 HB2 PHE A 25 0.274 -0.969 10.905 1.00 34.01 H new ATOM 0 HB3 PHE A 25 -0.799 0.411 11.035 1.00 34.01 H new ATOM 0 HD1 PHE A 25 -0.461 -3.200 11.736 1.00 51.12 H new ATOM 0 HD2 PHE A 25 -2.825 0.294 12.325 1.00 2.42 H new ATOM 0 HE1 PHE A 25 -1.744 -4.363 13.478 1.00 15.32 H new ATOM 0 HE2 PHE A 25 -4.107 -0.864 14.070 1.00 74.21 H new ATOM 0 HZ PHE A 25 -3.568 -3.196 14.651 1.00 40.31 H new ATOM 313 N ARG A 26 -2.938 0.729 8.795 1.00 42.23 N ATOM 314 CA ARG A 26 -4.278 1.278 8.629 1.00 35.44 C ATOM 315 C ARG A 26 -4.885 0.840 7.300 1.00 60.54 C ATOM 316 O ARG A 26 -5.901 0.145 7.268 1.00 23.24 O ATOM 317 CB ARG A 26 -4.241 2.805 8.706 1.00 1.05 C ATOM 318 CG ARG A 26 -5.555 3.425 9.152 1.00 31.14 C ATOM 319 CD ARG A 26 -5.749 4.810 8.554 1.00 31.45 C ATOM 320 NE ARG A 26 -6.679 5.619 9.338 1.00 71.42 N ATOM 321 CZ ARG A 26 -7.212 6.755 8.902 1.00 72.52 C ATOM 322 NH1 ARG A 26 -6.909 7.213 7.695 1.00 31.22 N ATOM 323 NH2 ARG A 26 -8.051 7.434 9.673 1.00 2.34 N ATOM 0 H ARG A 26 -2.188 1.348 8.486 1.00 42.23 H new ATOM 0 HA ARG A 26 -4.902 0.896 9.437 1.00 35.44 H new ATOM 0 HB2 ARG A 26 -3.454 3.106 9.397 1.00 1.05 H new ATOM 0 HB3 ARG A 26 -3.975 3.203 7.727 1.00 1.05 H new ATOM 0 HG2 ARG A 26 -6.382 2.780 8.855 1.00 31.14 H new ATOM 0 HG3 ARG A 26 -5.577 3.491 10.240 1.00 31.14 H new ATOM 0 HD2 ARG A 26 -4.786 5.318 8.496 1.00 31.45 H new ATOM 0 HD3 ARG A 26 -6.121 4.716 7.534 1.00 31.45 H new ATOM 0 HE ARG A 26 -6.933 5.294 10.271 1.00 71.42 H new ATOM 0 HH11 ARG A 26 -6.265 6.693 7.099 1.00 31.22 H new ATOM 0 HH12 ARG A 26 -7.320 8.086 7.363 1.00 31.22 H new ATOM 0 HH21 ARG A 26 -8.287 7.084 10.601 1.00 2.34 H new ATOM 0 HH22 ARG A 26 -8.460 8.306 9.337 1.00 2.34 H new ATOM 337 N TRP A 27 -4.256 1.251 6.205 1.00 61.33 N ATOM 338 CA TRP A 27 -4.734 0.901 4.872 1.00 51.02 C ATOM 339 C TRP A 27 -4.260 -0.492 4.471 1.00 2.53 C ATOM 340 O TRP A 27 -5.057 -1.423 4.369 1.00 24.31 O ATOM 341 CB TRP A 27 -4.253 1.931 3.849 1.00 40.15 C ATOM 342 CG TRP A 27 -4.453 3.348 4.293 1.00 0.32 C ATOM 343 CD1 TRP A 27 -5.611 3.908 4.752 1.00 33.41 C ATOM 344 CD2 TRP A 27 -3.467 4.386 4.319 1.00 25.41 C ATOM 345 NE1 TRP A 27 -5.404 5.230 5.062 1.00 53.24 N ATOM 346 CE2 TRP A 27 -4.097 5.548 4.806 1.00 63.32 C ATOM 347 CE3 TRP A 27 -2.112 4.446 3.981 1.00 71.44 C ATOM 348 CZ2 TRP A 27 -3.418 6.753 4.960 1.00 44.31 C ATOM 349 CZ3 TRP A 27 -1.440 5.643 4.134 1.00 65.01 C ATOM 350 CH2 TRP A 27 -2.092 6.783 4.621 1.00 52.43 C ATOM 0 H TRP A 27 -3.414 1.827 6.214 1.00 61.33 H new ATOM 0 HA TRP A 27 -5.824 0.901 4.893 1.00 51.02 H new ATOM 0 HB2 TRP A 27 -3.194 1.767 3.649 1.00 40.15 H new ATOM 0 HB3 TRP A 27 -4.783 1.774 2.910 1.00 40.15 H new ATOM 0 HD1 TRP A 27 -6.552 3.388 4.856 1.00 33.41 H new ATOM 0 HE1 TRP A 27 -6.110 5.871 5.424 1.00 53.24 H new ATOM 0 HE3 TRP A 27 -1.600 3.572 3.607 1.00 71.44 H new ATOM 0 HZ2 TRP A 27 -3.919 7.633 5.334 1.00 44.31 H new ATOM 0 HZ3 TRP A 27 -0.393 5.701 3.874 1.00 65.01 H new ATOM 0 HH2 TRP A 27 -1.538 7.703 4.731 1.00 52.43 H new ATOM 361 N GLY A 28 -2.956 -0.626 4.246 1.00 74.33 N ATOM 362 CA GLY A 28 -2.399 -1.909 3.859 1.00 73.30 C ATOM 363 C GLY A 28 -2.130 -1.999 2.370 1.00 21.40 C ATOM 364 O GLY A 28 -2.523 -2.967 1.718 1.00 44.00 O ATOM 0 H GLY A 28 -2.276 0.130 4.325 1.00 74.33 H new ATOM 0 HA2 GLY A 28 -1.470 -2.077 4.404 1.00 73.30 H new ATOM 0 HA3 GLY A 28 -3.087 -2.703 4.149 1.00 73.30 H new ATOM 368 N VAL A 29 -1.459 -0.987 1.829 1.00 31.12 N ATOM 369 CA VAL A 29 -1.138 -0.956 0.407 1.00 12.53 C ATOM 370 C VAL A 29 0.223 -0.313 0.165 1.00 22.54 C ATOM 371 O VAL A 29 0.370 0.906 0.251 1.00 60.34 O ATOM 372 CB VAL A 29 -2.206 -0.186 -0.392 1.00 50.51 C ATOM 373 CG1 VAL A 29 -1.955 -0.320 -1.886 1.00 44.33 C ATOM 374 CG2 VAL A 29 -3.599 -0.678 -0.031 1.00 73.22 C ATOM 0 H VAL A 29 -1.127 -0.178 2.354 1.00 31.12 H new ATOM 0 HA VAL A 29 -1.114 -1.991 0.065 1.00 12.53 H new ATOM 0 HB VAL A 29 -2.139 0.870 -0.130 1.00 50.51 H new ATOM 0 HG11 VAL A 29 -2.720 0.231 -2.434 1.00 44.33 H new ATOM 0 HG12 VAL A 29 -0.972 0.085 -2.128 1.00 44.33 H new ATOM 0 HG13 VAL A 29 -1.993 -1.372 -2.168 1.00 44.33 H new ATOM 0 HG21 VAL A 29 -4.341 -0.123 -0.605 1.00 73.22 H new ATOM 0 HG22 VAL A 29 -3.681 -1.740 -0.263 1.00 73.22 H new ATOM 0 HG23 VAL A 29 -3.775 -0.524 1.034 1.00 73.22 H new