USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 189 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 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Set 1.1: A 20 THR OG1 : rot -79:sc= 0.44 USER MOD Set 1.2: A 28 THR OG1 : rot 3:sc= 0.173 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.131 (180deg=-0.131) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0513 USER MOD Single : A 15 ASN : amide:sc= 1.19 K(o=1.2,f=-0.02) USER MOD Single : A 16 THR OG1 : rot 100:sc= 1.29 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.486 X(o=-0.49,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.479 -3.998 -3.044 1.00 62.45 N ATOM 2 CA GLY A 1 4.827 -5.131 -2.529 1.00 64.21 C ATOM 3 C GLY A 1 5.232 -5.362 -1.100 1.00 73.45 C ATOM 4 O GLY A 1 4.843 -6.340 -0.484 1.00 74.40 O ATOM 0 H2 GLY A 1 5.190 -3.850 -4.032 1.00 62.45 H new ATOM 0 HA2 GLY A 1 3.747 -4.997 -2.591 1.00 64.21 H new ATOM 0 HA3 GLY A 1 5.074 -6.006 -3.130 1.00 64.21 H new ATOM 8 N LEU A 2 5.978 -4.413 -0.552 1.00 12.40 N ATOM 9 CA LEU A 2 6.477 -4.543 0.804 1.00 55.42 C ATOM 10 C LEU A 2 5.766 -3.536 1.706 1.00 61.40 C ATOM 11 O LEU A 2 5.873 -2.322 1.476 1.00 4.13 O ATOM 12 CB LEU A 2 7.987 -4.292 0.828 1.00 22.11 C ATOM 13 CG LEU A 2 8.683 -4.511 2.172 1.00 15.15 C ATOM 14 CD1 LEU A 2 8.557 -5.951 2.628 1.00 44.15 C ATOM 15 CD2 LEU A 2 10.136 -4.106 2.095 1.00 62.11 C ATOM 0 H LEU A 2 6.248 -3.550 -1.025 1.00 12.40 H new ATOM 0 HA LEU A 2 6.281 -5.552 1.167 1.00 55.42 H new ATOM 0 HB2 LEU A 2 8.455 -4.942 0.089 1.00 22.11 H new ATOM 0 HB3 LEU A 2 8.169 -3.265 0.510 1.00 22.11 H new ATOM 0 HG LEU A 2 8.186 -3.880 2.909 1.00 15.15 H new ATOM 0 HD11 LEU A 2 9.062 -6.075 3.586 1.00 44.15 H new ATOM 0 HD12 LEU A 2 7.503 -6.207 2.737 1.00 44.15 H new ATOM 0 HD13 LEU A 2 9.015 -6.608 1.889 1.00 44.15 H new ATOM 0 HD21 LEU A 2 10.611 -4.270 3.062 1.00 62.11 H new ATOM 0 HD22 LEU A 2 10.641 -4.704 1.336 1.00 62.11 H new ATOM 0 HD23 LEU A 2 10.206 -3.051 1.831 1.00 62.11 H new ATOM 27 N PRO A 3 5.001 -3.991 2.703 1.00 4.22 N ATOM 28 CA PRO A 3 4.290 -3.098 3.605 1.00 2.41 C ATOM 29 C PRO A 3 5.229 -2.408 4.588 1.00 51.33 C ATOM 30 O PRO A 3 5.446 -2.874 5.705 1.00 12.43 O ATOM 31 CB PRO A 3 3.292 -3.994 4.349 1.00 42.50 C ATOM 32 CG PRO A 3 3.416 -5.352 3.729 1.00 2.40 C ATOM 33 CD PRO A 3 4.756 -5.399 3.046 1.00 10.11 C ATOM 0 HA PRO A 3 3.800 -2.294 3.055 1.00 2.41 H new ATOM 0 HB2 PRO A 3 3.518 -4.029 5.415 1.00 42.50 H new ATOM 0 HB3 PRO A 3 2.276 -3.612 4.251 1.00 42.50 H new ATOM 0 HG2 PRO A 3 3.341 -6.131 4.488 1.00 2.40 H new ATOM 0 HG3 PRO A 3 2.612 -5.525 3.014 1.00 2.40 H new ATOM 0 HD2 PRO A 3 5.530 -5.795 3.703 1.00 10.11 H new ATOM 0 HD3 PRO A 3 4.735 -6.033 2.159 1.00 10.11 H new ATOM 41 N VAL A 4 5.858 -1.360 4.119 1.00 74.35 N ATOM 42 CA VAL A 4 6.756 -0.563 4.935 1.00 61.24 C ATOM 43 C VAL A 4 6.445 0.907 4.792 1.00 75.24 C ATOM 44 O VAL A 4 7.214 1.761 5.230 1.00 14.15 O ATOM 45 CB VAL A 4 8.255 -0.813 4.596 1.00 32.51 C ATOM 46 CG1 VAL A 4 8.686 -2.194 5.051 1.00 72.43 C ATOM 47 CG2 VAL A 4 8.518 -0.637 3.104 1.00 52.41 C ATOM 0 H VAL A 4 5.765 -1.030 3.158 1.00 74.35 H new ATOM 0 HA VAL A 4 6.593 -0.875 5.967 1.00 61.24 H new ATOM 0 HB VAL A 4 8.846 -0.072 5.134 1.00 32.51 H new ATOM 0 HG11 VAL A 4 9.737 -2.347 4.804 1.00 72.43 H new ATOM 0 HG12 VAL A 4 8.550 -2.281 6.129 1.00 72.43 H new ATOM 0 HG13 VAL A 4 8.081 -2.948 4.547 1.00 72.43 H new ATOM 0 HG21 VAL A 4 9.573 -0.818 2.897 1.00 52.41 H new ATOM 0 HG22 VAL A 4 7.911 -1.346 2.541 1.00 52.41 H new ATOM 0 HG23 VAL A 4 8.259 0.379 2.806 1.00 52.41 H new ATOM 57 N CYS A 5 5.309 1.205 4.197 1.00 42.00 N ATOM 58 CA CYS A 5 4.908 2.580 4.020 1.00 20.24 C ATOM 59 C CYS A 5 4.300 3.087 5.306 1.00 62.24 C ATOM 60 O CYS A 5 4.491 4.225 5.704 1.00 52.32 O ATOM 61 CB CYS A 5 3.917 2.748 2.854 1.00 75.45 C ATOM 62 SG CYS A 5 4.524 2.154 1.233 1.00 53.02 S ATOM 0 H CYS A 5 4.652 0.516 3.830 1.00 42.00 H new ATOM 0 HA CYS A 5 5.793 3.165 3.770 1.00 20.24 H new ATOM 0 HB2 CYS A 5 2.998 2.216 3.098 1.00 75.45 H new ATOM 0 HB3 CYS A 5 3.660 3.803 2.764 1.00 75.45 H new ATOM 67 N GLY A 6 3.607 2.212 5.962 1.00 43.23 N ATOM 68 CA GLY A 6 2.947 2.540 7.183 1.00 52.33 C ATOM 69 C GLY A 6 1.588 3.144 6.946 1.00 52.30 C ATOM 70 O GLY A 6 0.871 3.477 7.887 1.00 35.35 O ATOM 0 H GLY A 6 3.483 1.245 5.663 1.00 43.23 H new ATOM 0 HA2 GLY A 6 2.843 1.642 7.791 1.00 52.33 H new ATOM 0 HA3 GLY A 6 3.561 3.240 7.750 1.00 52.33 H new ATOM 74 N GLU A 7 1.227 3.288 5.691 1.00 60.02 N ATOM 75 CA GLU A 7 -0.064 3.837 5.358 1.00 51.43 C ATOM 76 C GLU A 7 -0.926 2.805 4.673 1.00 42.23 C ATOM 77 O GLU A 7 -0.474 1.675 4.366 1.00 0.32 O ATOM 78 CB GLU A 7 0.033 5.105 4.501 1.00 23.41 C ATOM 79 CG GLU A 7 0.536 4.895 3.090 1.00 45.22 C ATOM 80 CD GLU A 7 0.584 6.191 2.320 1.00 24.34 C ATOM 81 OE1 GLU A 7 -0.436 6.601 1.783 1.00 52.45 O ATOM 82 OE2 GLU A 7 1.647 6.851 2.287 1.00 63.04 O ATOM 0 H GLU A 7 1.806 3.034 4.890 1.00 60.02 H new ATOM 0 HA GLU A 7 -0.531 4.124 6.300 1.00 51.43 H new ATOM 0 HB2 GLU A 7 -0.953 5.567 4.453 1.00 23.41 H new ATOM 0 HB3 GLU A 7 0.693 5.813 5.003 1.00 23.41 H new ATOM 0 HG2 GLU A 7 1.531 4.452 3.120 1.00 45.22 H new ATOM 0 HG3 GLU A 7 -0.113 4.188 2.573 1.00 45.22 H new ATOM 89 N THR A 8 -2.116 3.202 4.394 1.00 12.01 N ATOM 90 CA THR A 8 -3.112 2.364 3.837 1.00 41.34 C ATOM 91 C THR A 8 -3.768 3.024 2.638 1.00 33.25 C ATOM 92 O THR A 8 -3.580 4.225 2.385 1.00 70.13 O ATOM 93 CB THR A 8 -4.172 2.015 4.903 1.00 64.35 C ATOM 94 OG1 THR A 8 -4.478 3.173 5.720 1.00 12.13 O ATOM 95 CG2 THR A 8 -3.713 0.870 5.777 1.00 53.41 C ATOM 0 H THR A 8 -2.433 4.158 4.555 1.00 12.01 H new ATOM 0 HA THR A 8 -2.635 1.444 3.499 1.00 41.34 H new ATOM 0 HB THR A 8 -5.076 1.705 4.380 1.00 64.35 H new ATOM 0 HG1 THR A 8 -5.153 2.933 6.389 1.00 12.13 H new ATOM 0 HG21 THR A 8 -4.481 0.647 6.518 1.00 53.41 H new ATOM 0 HG22 THR A 8 -3.538 -0.011 5.160 1.00 53.41 H new ATOM 0 HG23 THR A 8 -2.789 1.147 6.284 1.00 53.41 H new ATOM 103 N CYS A 9 -4.515 2.257 1.920 1.00 34.52 N ATOM 104 CA CYS A 9 -5.201 2.714 0.768 1.00 74.13 C ATOM 105 C CYS A 9 -6.608 2.186 0.771 1.00 23.01 C ATOM 106 O CYS A 9 -6.874 1.128 0.269 1.00 64.51 O ATOM 107 CB CYS A 9 -4.473 2.284 -0.505 1.00 24.43 C ATOM 108 SG CYS A 9 -4.018 0.507 -0.537 1.00 71.43 S ATOM 0 H CYS A 9 -4.667 1.270 2.126 1.00 34.52 H new ATOM 0 HA CYS A 9 -5.229 3.803 0.788 1.00 74.13 H new ATOM 0 HB2 CYS A 9 -5.106 2.502 -1.365 1.00 24.43 H new ATOM 0 HB3 CYS A 9 -3.569 2.883 -0.614 1.00 24.43 H new ATOM 113 N VAL A 10 -7.490 2.889 1.395 1.00 35.23 N ATOM 114 CA VAL A 10 -8.872 2.484 1.410 1.00 35.14 C ATOM 115 C VAL A 10 -9.505 2.911 0.089 1.00 62.41 C ATOM 116 O VAL A 10 -10.364 2.227 -0.464 1.00 63.02 O ATOM 117 CB VAL A 10 -9.622 3.094 2.616 1.00 74.11 C ATOM 118 CG1 VAL A 10 -11.070 2.612 2.674 1.00 4.42 C ATOM 119 CG2 VAL A 10 -8.895 2.760 3.915 1.00 4.34 C ATOM 0 H VAL A 10 -7.288 3.749 1.905 1.00 35.23 H new ATOM 0 HA VAL A 10 -8.939 1.402 1.519 1.00 35.14 H new ATOM 0 HB VAL A 10 -9.638 4.176 2.489 1.00 74.11 H new ATOM 0 HG11 VAL A 10 -11.568 3.060 3.534 1.00 4.42 H new ATOM 0 HG12 VAL A 10 -11.588 2.905 1.761 1.00 4.42 H new ATOM 0 HG13 VAL A 10 -11.089 1.526 2.769 1.00 4.42 H new ATOM 0 HG21 VAL A 10 -9.434 3.196 4.756 1.00 4.34 H new ATOM 0 HG22 VAL A 10 -8.846 1.678 4.037 1.00 4.34 H new ATOM 0 HG23 VAL A 10 -7.885 3.167 3.882 1.00 4.34 H new ATOM 129 N GLY A 11 -8.990 3.995 -0.453 1.00 22.23 N ATOM 130 CA GLY A 11 -9.455 4.492 -1.723 1.00 44.24 C ATOM 131 C GLY A 11 -8.673 3.886 -2.876 1.00 44.53 C ATOM 132 O GLY A 11 -8.993 4.114 -4.047 1.00 64.50 O ATOM 0 H GLY A 11 -8.246 4.548 -0.028 1.00 22.23 H new ATOM 0 HA2 GLY A 11 -10.514 4.262 -1.839 1.00 44.24 H new ATOM 0 HA3 GLY A 11 -9.360 5.578 -1.748 1.00 44.24 H new ATOM 136 N GLY A 12 -7.630 3.131 -2.551 1.00 50.13 N ATOM 137 CA GLY A 12 -6.871 2.445 -3.570 1.00 34.34 C ATOM 138 C GLY A 12 -5.790 3.300 -4.170 1.00 44.03 C ATOM 139 O GLY A 12 -5.397 3.109 -5.314 1.00 3.11 O ATOM 0 H GLY A 12 -7.299 2.984 -1.597 1.00 50.13 H new ATOM 0 HA2 GLY A 12 -6.422 1.549 -3.140 1.00 34.34 H new ATOM 0 HA3 GLY A 12 -7.547 2.116 -4.359 1.00 34.34 H new ATOM 143 N THR A 13 -5.347 4.268 -3.430 1.00 4.50 N ATOM 144 CA THR A 13 -4.282 5.129 -3.852 1.00 62.00 C ATOM 145 C THR A 13 -3.473 5.548 -2.633 1.00 10.04 C ATOM 146 O THR A 13 -4.023 5.994 -1.633 1.00 54.00 O ATOM 147 CB THR A 13 -4.829 6.368 -4.575 1.00 73.14 C ATOM 148 OG1 THR A 13 -5.710 5.946 -5.641 1.00 11.02 O ATOM 149 CG2 THR A 13 -3.692 7.187 -5.167 1.00 3.30 C ATOM 0 H THR A 13 -5.718 4.487 -2.505 1.00 4.50 H new ATOM 0 HA THR A 13 -3.645 4.589 -4.553 1.00 62.00 H new ATOM 0 HB THR A 13 -5.371 6.983 -3.856 1.00 73.14 H new ATOM 0 HG1 THR A 13 -6.063 6.734 -6.105 1.00 11.02 H new ATOM 0 HG21 THR A 13 -4.099 8.061 -5.675 1.00 3.30 H new ATOM 0 HG22 THR A 13 -3.023 7.510 -4.370 1.00 3.30 H new ATOM 0 HG23 THR A 13 -3.138 6.578 -5.881 1.00 3.30 H new ATOM 157 N CYS A 14 -2.208 5.355 -2.709 1.00 41.43 N ATOM 158 CA CYS A 14 -1.309 5.666 -1.624 1.00 53.25 C ATOM 159 C CYS A 14 -0.721 7.056 -1.803 1.00 75.53 C ATOM 160 O CYS A 14 -0.593 7.547 -2.935 1.00 15.01 O ATOM 161 CB CYS A 14 -0.217 4.621 -1.569 1.00 31.22 C ATOM 162 SG CYS A 14 -0.872 2.927 -1.455 1.00 73.03 S ATOM 0 H CYS A 14 -1.746 4.971 -3.533 1.00 41.43 H new ATOM 0 HA CYS A 14 -1.858 5.657 -0.682 1.00 53.25 H new ATOM 0 HB2 CYS A 14 0.407 4.706 -2.459 1.00 31.22 H new ATOM 0 HB3 CYS A 14 0.425 4.817 -0.710 1.00 31.22 H new ATOM 167 N ASN A 15 -0.371 7.678 -0.708 1.00 74.31 N ATOM 168 CA ASN A 15 0.133 9.035 -0.705 1.00 33.13 C ATOM 169 C ASN A 15 1.609 9.069 -0.996 1.00 32.41 C ATOM 170 O ASN A 15 2.030 9.751 -1.925 1.00 51.12 O ATOM 171 CB ASN A 15 -0.149 9.724 0.637 1.00 42.20 C ATOM 172 CG ASN A 15 -1.624 9.780 0.972 1.00 61.13 C ATOM 173 OD1 ASN A 15 -2.324 10.721 0.597 1.00 30.21 O ATOM 174 ND2 ASN A 15 -2.114 8.775 1.650 1.00 34.44 N ATOM 0 H ASN A 15 -0.427 7.256 0.219 1.00 74.31 H new ATOM 0 HA ASN A 15 -0.389 9.576 -1.494 1.00 33.13 H new ATOM 0 HB2 ASN A 15 0.379 9.194 1.430 1.00 42.20 H new ATOM 0 HB3 ASN A 15 0.251 10.738 0.610 1.00 42.20 H new ATOM 0 HD21 ASN A 15 -3.106 8.754 1.885 1.00 34.44 H new ATOM 0 HD22 ASN A 15 -1.504 8.012 1.944 1.00 34.44 H new ATOM 181 N THR A 16 2.394 8.372 -0.174 1.00 55.10 N ATOM 182 CA THR A 16 3.841 8.300 -0.346 1.00 22.12 C ATOM 183 C THR A 16 4.241 7.881 -1.777 1.00 44.24 C ATOM 184 O THR A 16 3.893 6.769 -2.224 1.00 24.15 O ATOM 185 CB THR A 16 4.468 7.327 0.666 1.00 62.54 C ATOM 186 OG1 THR A 16 4.081 7.720 1.996 1.00 52.24 O ATOM 187 CG2 THR A 16 5.995 7.341 0.561 1.00 21.42 C ATOM 0 H THR A 16 2.044 7.844 0.626 1.00 55.10 H new ATOM 0 HA THR A 16 4.223 9.305 -0.169 1.00 22.12 H new ATOM 0 HB THR A 16 4.114 6.319 0.449 1.00 62.54 H new ATOM 0 HG1 THR A 16 3.346 7.150 2.304 1.00 52.24 H new ATOM 0 HG21 THR A 16 6.416 6.645 1.287 1.00 21.42 H new ATOM 0 HG22 THR A 16 6.293 7.042 -0.444 1.00 21.42 H new ATOM 0 HG23 THR A 16 6.365 8.346 0.765 1.00 21.42 H new ATOM 195 N PRO A 17 4.960 8.763 -2.513 1.00 33.01 N ATOM 196 CA PRO A 17 5.452 8.449 -3.848 1.00 23.34 C ATOM 197 C PRO A 17 6.429 7.287 -3.770 1.00 41.01 C ATOM 198 O PRO A 17 7.511 7.403 -3.182 1.00 25.41 O ATOM 199 CB PRO A 17 6.181 9.725 -4.295 1.00 22.25 C ATOM 200 CG PRO A 17 5.668 10.793 -3.399 1.00 52.34 C ATOM 201 CD PRO A 17 5.338 10.128 -2.101 1.00 71.11 C ATOM 0 HA PRO A 17 4.658 8.162 -4.537 1.00 23.34 H new ATOM 0 HB2 PRO A 17 7.261 9.616 -4.201 1.00 22.25 H new ATOM 0 HB3 PRO A 17 5.973 9.953 -5.340 1.00 22.25 H new ATOM 0 HG2 PRO A 17 6.415 11.574 -3.257 1.00 52.34 H new ATOM 0 HG3 PRO A 17 4.786 11.270 -3.827 1.00 52.34 H new ATOM 0 HD2 PRO A 17 6.191 10.123 -1.422 1.00 71.11 H new ATOM 0 HD3 PRO A 17 4.522 10.634 -1.584 1.00 71.11 H new ATOM 209 N GLY A 18 6.031 6.175 -4.300 1.00 12.02 N ATOM 210 CA GLY A 18 6.833 4.996 -4.224 1.00 24.54 C ATOM 211 C GLY A 18 6.058 3.854 -3.646 1.00 24.33 C ATOM 212 O GLY A 18 6.515 2.709 -3.649 1.00 63.01 O ATOM 0 H GLY A 18 5.147 6.058 -4.795 1.00 12.02 H new ATOM 0 HA2 GLY A 18 7.190 4.731 -5.219 1.00 24.54 H new ATOM 0 HA3 GLY A 18 7.713 5.190 -3.611 1.00 24.54 H new ATOM 216 N CYS A 19 4.899 4.154 -3.119 1.00 65.24 N ATOM 217 CA CYS A 19 4.037 3.124 -2.624 1.00 72.20 C ATOM 218 C CYS A 19 2.962 2.831 -3.631 1.00 31.13 C ATOM 219 O CYS A 19 2.596 3.676 -4.447 1.00 74.25 O ATOM 220 CB CYS A 19 3.397 3.468 -1.287 1.00 51.03 C ATOM 221 SG CYS A 19 4.572 3.829 0.065 1.00 51.02 S ATOM 0 H CYS A 19 4.535 5.102 -3.024 1.00 65.24 H new ATOM 0 HA CYS A 19 4.662 2.246 -2.463 1.00 72.20 H new ATOM 0 HB2 CYS A 19 2.748 4.333 -1.424 1.00 51.03 H new ATOM 0 HB3 CYS A 19 2.760 2.637 -0.982 1.00 51.03 H new ATOM 226 N THR A 20 2.467 1.661 -3.557 1.00 32.43 N ATOM 227 CA THR A 20 1.475 1.168 -4.424 1.00 71.12 C ATOM 228 C THR A 20 0.430 0.428 -3.614 1.00 41.45 C ATOM 229 O THR A 20 0.764 -0.240 -2.597 1.00 24.34 O ATOM 230 CB THR A 20 2.110 0.205 -5.438 1.00 3.13 C ATOM 231 OG1 THR A 20 3.112 -0.617 -4.781 1.00 2.43 O ATOM 232 CG2 THR A 20 2.724 0.938 -6.614 1.00 44.22 C ATOM 0 H THR A 20 2.758 0.984 -2.852 1.00 32.43 H new ATOM 0 HA THR A 20 1.010 1.998 -4.956 1.00 71.12 H new ATOM 0 HB THR A 20 1.316 -0.430 -5.830 1.00 3.13 H new ATOM 0 HG1 THR A 20 3.939 -0.102 -4.674 1.00 2.43 H new ATOM 0 HG21 THR A 20 3.161 0.217 -7.305 1.00 44.22 H new ATOM 0 HG22 THR A 20 1.953 1.511 -7.128 1.00 44.22 H new ATOM 0 HG23 THR A 20 3.501 1.614 -6.256 1.00 44.22 H new ATOM 240 N CYS A 21 -0.805 0.545 -4.014 1.00 71.40 N ATOM 241 CA CYS A 21 -1.867 -0.165 -3.362 1.00 23.42 C ATOM 242 C CYS A 21 -2.015 -1.475 -4.082 1.00 1.34 C ATOM 243 O CYS A 21 -2.776 -1.591 -5.041 1.00 13.11 O ATOM 244 CB CYS A 21 -3.187 0.617 -3.401 1.00 64.24 C ATOM 245 SG CYS A 21 -4.511 -0.105 -2.401 1.00 74.00 S ATOM 0 H CYS A 21 -1.102 1.130 -4.795 1.00 71.40 H new ATOM 0 HA CYS A 21 -1.627 -0.310 -2.309 1.00 23.42 H new ATOM 0 HB2 CYS A 21 -3.003 1.635 -3.058 1.00 64.24 H new ATOM 0 HB3 CYS A 21 -3.525 0.685 -4.435 1.00 64.24 H new ATOM 250 N SER A 22 -1.217 -2.423 -3.699 1.00 34.32 N ATOM 251 CA SER A 22 -1.198 -3.685 -4.373 1.00 60.14 C ATOM 252 C SER A 22 -1.907 -4.750 -3.541 1.00 51.00 C ATOM 253 O SER A 22 -2.268 -5.818 -4.044 1.00 24.54 O ATOM 254 CB SER A 22 0.254 -4.075 -4.677 1.00 41.31 C ATOM 255 OG SER A 22 0.332 -5.205 -5.523 1.00 75.50 O ATOM 0 H SER A 22 -0.566 -2.346 -2.918 1.00 34.32 H new ATOM 0 HA SER A 22 -1.738 -3.604 -5.316 1.00 60.14 H new ATOM 0 HB2 SER A 22 0.765 -3.234 -5.147 1.00 41.31 H new ATOM 0 HB3 SER A 22 0.776 -4.284 -3.743 1.00 41.31 H new ATOM 0 HG SER A 22 1.272 -5.421 -5.694 1.00 75.50 H new ATOM 261 N TRP A 23 -2.106 -4.465 -2.278 1.00 4.21 N ATOM 262 CA TRP A 23 -2.774 -5.381 -1.395 1.00 22.54 C ATOM 263 C TRP A 23 -3.787 -4.608 -0.599 1.00 32.11 C ATOM 264 O TRP A 23 -3.592 -4.323 0.576 1.00 52.32 O ATOM 265 CB TRP A 23 -1.776 -6.124 -0.482 1.00 4.52 C ATOM 266 CG TRP A 23 -0.734 -6.897 -1.248 1.00 13.34 C ATOM 267 CD1 TRP A 23 0.543 -6.505 -1.513 1.00 0.45 C ATOM 268 CD2 TRP A 23 -0.894 -8.176 -1.876 1.00 21.32 C ATOM 269 NE1 TRP A 23 1.190 -7.465 -2.250 1.00 63.41 N ATOM 270 CE2 TRP A 23 0.333 -8.496 -2.488 1.00 11.31 C ATOM 271 CE3 TRP A 23 -1.947 -9.080 -1.975 1.00 30.35 C ATOM 272 CZ2 TRP A 23 0.528 -9.679 -3.187 1.00 43.41 C ATOM 273 CZ3 TRP A 23 -1.750 -10.252 -2.670 1.00 65.34 C ATOM 274 CH2 TRP A 23 -0.523 -10.542 -3.267 1.00 10.20 C ATOM 0 H TRP A 23 -1.810 -3.594 -1.837 1.00 4.21 H new ATOM 0 HA TRP A 23 -3.277 -6.152 -1.978 1.00 22.54 H new ATOM 0 HB2 TRP A 23 -1.280 -5.402 0.167 1.00 4.52 H new ATOM 0 HB3 TRP A 23 -2.325 -6.809 0.164 1.00 4.52 H new ATOM 0 HD1 TRP A 23 0.983 -5.573 -1.190 1.00 0.45 H new ATOM 0 HE1 TRP A 23 2.158 -7.414 -2.568 1.00 63.41 H new ATOM 0 HE3 TRP A 23 -2.901 -8.866 -1.515 1.00 30.35 H new ATOM 0 HZ2 TRP A 23 1.477 -9.907 -3.650 1.00 43.41 H new ATOM 0 HZ3 TRP A 23 -2.561 -10.960 -2.755 1.00 65.34 H new ATOM 0 HH2 TRP A 23 -0.404 -11.471 -3.804 1.00 10.20 H new ATOM 285 N TRP A 24 -4.841 -4.218 -1.290 1.00 50.41 N ATOM 286 CA TRP A 24 -5.897 -3.369 -0.759 1.00 72.10 C ATOM 287 C TRP A 24 -6.482 -3.983 0.523 1.00 73.12 C ATOM 288 O TRP A 24 -6.745 -5.198 0.568 1.00 40.21 O ATOM 289 CB TRP A 24 -6.985 -3.185 -1.839 1.00 54.34 C ATOM 290 CG TRP A 24 -8.068 -2.219 -1.476 1.00 43.35 C ATOM 291 CD1 TRP A 24 -8.022 -0.861 -1.593 1.00 62.15 C ATOM 292 CD2 TRP A 24 -9.364 -2.535 -0.956 1.00 55.31 C ATOM 293 NE1 TRP A 24 -9.213 -0.313 -1.153 1.00 25.22 N ATOM 294 CE2 TRP A 24 -10.046 -1.320 -0.760 1.00 2.13 C ATOM 295 CE3 TRP A 24 -10.009 -3.729 -0.627 1.00 55.14 C ATOM 296 CZ2 TRP A 24 -11.337 -1.264 -0.254 1.00 24.41 C ATOM 297 CZ3 TRP A 24 -11.291 -3.673 -0.127 1.00 34.43 C ATOM 298 CH2 TRP A 24 -11.943 -2.448 0.055 1.00 0.24 C ATOM 0 H TRP A 24 -4.993 -4.488 -2.262 1.00 50.41 H new ATOM 0 HA TRP A 24 -5.490 -2.392 -0.498 1.00 72.10 H new ATOM 0 HB2 TRP A 24 -6.510 -2.848 -2.760 1.00 54.34 H new ATOM 0 HB3 TRP A 24 -7.437 -4.154 -2.049 1.00 54.34 H new ATOM 0 HD1 TRP A 24 -7.182 -0.298 -1.972 1.00 62.15 H new ATOM 0 HE1 TRP A 24 -9.433 0.683 -1.126 1.00 25.22 H new ATOM 0 HE3 TRP A 24 -9.512 -4.678 -0.762 1.00 55.14 H new ATOM 0 HZ2 TRP A 24 -11.843 -0.321 -0.110 1.00 24.41 H new ATOM 0 HZ3 TRP A 24 -11.802 -4.590 0.129 1.00 34.43 H new ATOM 0 HH2 TRP A 24 -12.949 -2.439 0.449 1.00 0.24 H new ATOM 309 N PRO A 25 -6.702 -3.179 1.582 1.00 12.12 N ATOM 310 CA PRO A 25 -6.490 -1.733 1.586 1.00 55.51 C ATOM 311 C PRO A 25 -5.154 -1.302 2.229 1.00 71.43 C ATOM 312 O PRO A 25 -5.067 -0.238 2.837 1.00 22.12 O ATOM 313 CB PRO A 25 -7.664 -1.259 2.461 1.00 13.35 C ATOM 314 CG PRO A 25 -8.031 -2.433 3.334 1.00 70.23 C ATOM 315 CD PRO A 25 -7.208 -3.616 2.873 1.00 63.25 C ATOM 0 HA PRO A 25 -6.446 -1.320 0.578 1.00 55.51 H new ATOM 0 HB2 PRO A 25 -7.378 -0.398 3.065 1.00 13.35 H new ATOM 0 HB3 PRO A 25 -8.509 -0.950 1.846 1.00 13.35 H new ATOM 0 HG2 PRO A 25 -7.829 -2.210 4.382 1.00 70.23 H new ATOM 0 HG3 PRO A 25 -9.096 -2.652 3.254 1.00 70.23 H new ATOM 0 HD2 PRO A 25 -6.399 -3.841 3.568 1.00 63.25 H new ATOM 0 HD3 PRO A 25 -7.813 -4.519 2.785 1.00 63.25 H new ATOM 323 N VAL A 26 -4.123 -2.092 2.066 1.00 20.12 N ATOM 324 CA VAL A 26 -2.823 -1.782 2.638 1.00 23.33 C ATOM 325 C VAL A 26 -1.861 -1.350 1.533 1.00 41.40 C ATOM 326 O VAL A 26 -1.851 -1.926 0.432 1.00 63.24 O ATOM 327 CB VAL A 26 -2.220 -3.010 3.398 1.00 70.32 C ATOM 328 CG1 VAL A 26 -0.859 -2.681 4.020 1.00 40.22 C ATOM 329 CG2 VAL A 26 -3.181 -3.504 4.468 1.00 31.43 C ATOM 0 H VAL A 26 -4.153 -2.964 1.538 1.00 20.12 H new ATOM 0 HA VAL A 26 -2.960 -0.971 3.354 1.00 23.33 H new ATOM 0 HB VAL A 26 -2.069 -3.802 2.665 1.00 70.32 H new ATOM 0 HG11 VAL A 26 -0.474 -3.559 4.538 1.00 40.22 H new ATOM 0 HG12 VAL A 26 -0.162 -2.388 3.235 1.00 40.22 H new ATOM 0 HG13 VAL A 26 -0.972 -1.861 4.730 1.00 40.22 H new ATOM 0 HG21 VAL A 26 -2.743 -4.358 4.984 1.00 31.43 H new ATOM 0 HG22 VAL A 26 -3.370 -2.705 5.184 1.00 31.43 H new ATOM 0 HG23 VAL A 26 -4.120 -3.804 4.003 1.00 31.43 H new ATOM 339 N CYS A 27 -1.062 -0.344 1.803 1.00 62.23 N ATOM 340 CA CYS A 27 -0.104 0.072 0.847 1.00 42.11 C ATOM 341 C CYS A 27 1.154 -0.685 1.037 1.00 25.12 C ATOM 342 O CYS A 27 1.479 -1.155 2.132 1.00 54.51 O ATOM 343 CB CYS A 27 0.213 1.538 0.945 1.00 40.25 C ATOM 344 SG CYS A 27 -1.146 2.642 0.529 1.00 21.32 S ATOM 0 H CYS A 27 -1.068 0.188 2.673 1.00 62.23 H new ATOM 0 HA CYS A 27 -0.538 -0.120 -0.134 1.00 42.11 H new ATOM 0 HB2 CYS A 27 0.540 1.756 1.962 1.00 40.25 H new ATOM 0 HB3 CYS A 27 1.053 1.757 0.286 1.00 40.25 H new ATOM 349 N THR A 28 1.859 -0.779 0.000 1.00 14.42 N ATOM 350 CA THR A 28 3.084 -1.474 -0.049 1.00 11.01 C ATOM 351 C THR A 28 4.031 -0.673 -0.856 1.00 72.31 C ATOM 352 O THR A 28 3.611 0.250 -1.527 1.00 30.44 O ATOM 353 CB THR A 28 2.906 -2.859 -0.672 1.00 60.43 C ATOM 354 OG1 THR A 28 2.091 -2.781 -1.860 1.00 51.14 O ATOM 355 CG2 THR A 28 2.313 -3.827 0.324 1.00 73.44 C ATOM 0 H THR A 28 1.596 -0.356 -0.890 1.00 14.42 H new ATOM 0 HA THR A 28 3.465 -1.616 0.962 1.00 11.01 H new ATOM 0 HB THR A 28 3.890 -3.232 -0.957 1.00 60.43 H new ATOM 0 HG1 THR A 28 1.862 -1.845 -2.039 1.00 51.14 H new ATOM 0 HG21 THR A 28 2.197 -4.805 -0.144 1.00 73.44 H new ATOM 0 HG22 THR A 28 2.975 -3.914 1.186 1.00 73.44 H new ATOM 0 HG23 THR A 28 1.339 -3.462 0.650 1.00 73.44 H new ATOM 363 N ARG A 29 5.282 -0.986 -0.800 1.00 42.52 N ATOM 364 CA ARG A 29 6.214 -0.234 -1.561 1.00 14.11 C ATOM 365 C ARG A 29 6.342 -0.859 -2.942 1.00 14.45 C ATOM 366 O ARG A 29 5.807 -0.357 -3.912 1.00 72.14 O ATOM 367 CB ARG A 29 7.568 -0.165 -0.865 1.00 42.21 C ATOM 368 CG ARG A 29 8.302 1.113 -1.170 1.00 74.35 C ATOM 369 CD ARG A 29 7.726 2.262 -0.359 1.00 65.34 C ATOM 370 NE ARG A 29 8.281 2.284 1.005 1.00 32.20 N ATOM 371 CZ ARG A 29 8.063 3.243 1.923 1.00 23.14 C ATOM 372 NH1 ARG A 29 7.176 4.204 1.706 1.00 65.04 N ATOM 373 NH2 ARG A 29 8.721 3.221 3.070 1.00 45.22 N ATOM 0 H ARG A 29 5.676 -1.745 -0.244 1.00 42.52 H new ATOM 0 HA ARG A 29 5.853 0.790 -1.658 1.00 14.11 H new ATOM 0 HB2 ARG A 29 7.425 -0.251 0.212 1.00 42.21 H new ATOM 0 HB3 ARG A 29 8.177 -1.014 -1.175 1.00 42.21 H new ATOM 0 HG2 ARG A 29 9.361 0.994 -0.943 1.00 74.35 H new ATOM 0 HG3 ARG A 29 8.228 1.337 -2.234 1.00 74.35 H new ATOM 0 HD2 ARG A 29 7.943 3.207 -0.858 1.00 65.34 H new ATOM 0 HD3 ARG A 29 6.641 2.168 -0.311 1.00 65.34 H new ATOM 0 HE ARG A 29 8.882 1.506 1.277 1.00 32.20 H new ATOM 0 HH11 ARG A 29 6.648 4.223 0.834 1.00 65.04 H new ATOM 0 HH12 ARG A 29 7.022 4.924 2.411 1.00 65.04 H new ATOM 0 HH21 ARG A 29 9.393 2.477 3.258 1.00 45.22 H new ATOM 0 HH22 ARG A 29 8.556 3.948 3.766 1.00 45.22 H new ATOM 387 N ASN A 30 6.953 -2.009 -2.970 1.00 40.21 N ATOM 388 CA ASN A 30 7.189 -2.799 -4.143 1.00 52.13 C ATOM 389 C ASN A 30 6.540 -4.110 -3.856 1.00 3.21 C ATOM 390 O ASN A 30 6.928 -5.170 -4.334 1.00 21.23 O ATOM 391 CB ASN A 30 8.696 -2.988 -4.324 1.00 1.24 C ATOM 392 CG ASN A 30 9.403 -3.409 -3.043 1.00 42.24 C ATOM 393 OD1 ASN A 30 9.509 -4.595 -2.717 1.00 52.04 O ATOM 394 ND2 ASN A 30 9.906 -2.446 -2.319 1.00 34.30 N ATOM 0 H ASN A 30 7.321 -2.445 -2.124 1.00 40.21 H new ATOM 0 HA ASN A 30 6.797 -2.339 -5.050 1.00 52.13 H new ATOM 0 HB2 ASN A 30 8.872 -3.740 -5.093 1.00 1.24 H new ATOM 0 HB3 ASN A 30 9.132 -2.056 -4.683 1.00 1.24 H new ATOM 0 HD21 ASN A 30 10.404 -2.664 -1.456 1.00 34.30 H new ATOM 0 HD22 ASN A 30 9.801 -1.476 -2.617 1.00 34.30 H new TER 401 ASN A 30