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 111:sc= 0.805 USER MOD Set 1.2: A 22 SER OG : rot -170:sc= 0.735 USER MOD Set 1.3: A 28 THR OG1 : rot -5:sc= -0.083 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.166 (180deg=-0.166) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot 89:sc= 1.18 USER MOD Single : A 30 ASN : amide:sc= -0.0543 X(o=-0.054,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.690 -3.836 -3.467 1.00 1.31 N ATOM 2 CA GLY A 1 4.901 -4.925 -3.088 1.00 11.02 C ATOM 3 C GLY A 1 5.284 -5.337 -1.701 1.00 43.22 C ATOM 4 O GLY A 1 5.081 -6.468 -1.285 1.00 1.03 O ATOM 0 H2 GLY A 1 5.433 -3.540 -4.430 1.00 1.31 H new ATOM 0 HA2 GLY A 1 3.845 -4.657 -3.124 1.00 11.02 H new ATOM 0 HA3 GLY A 1 5.044 -5.754 -3.781 1.00 11.02 H new ATOM 8 N LEU A 2 5.874 -4.397 -0.990 1.00 24.43 N ATOM 9 CA LEU A 2 6.324 -4.639 0.358 1.00 3.21 C ATOM 10 C LEU A 2 5.600 -3.664 1.273 1.00 71.32 C ATOM 11 O LEU A 2 5.751 -2.440 1.116 1.00 64.22 O ATOM 12 CB LEU A 2 7.836 -4.416 0.437 1.00 43.33 C ATOM 13 CG LEU A 2 8.535 -4.852 1.723 1.00 31.30 C ATOM 14 CD1 LEU A 2 8.484 -6.366 1.878 1.00 12.11 C ATOM 15 CD2 LEU A 2 9.971 -4.359 1.738 1.00 31.24 C ATOM 0 H LEU A 2 6.052 -3.452 -1.331 1.00 24.43 H new ATOM 0 HA LEU A 2 6.110 -5.664 0.660 1.00 3.21 H new ATOM 0 HB2 LEU A 2 8.300 -4.943 -0.396 1.00 43.33 H new ATOM 0 HB3 LEU A 2 8.030 -3.354 0.290 1.00 43.33 H new ATOM 0 HG LEU A 2 8.009 -4.408 2.568 1.00 31.30 H new ATOM 0 HD11 LEU A 2 8.988 -6.654 2.801 1.00 12.11 H new ATOM 0 HD12 LEU A 2 7.445 -6.693 1.914 1.00 12.11 H new ATOM 0 HD13 LEU A 2 8.983 -6.836 1.030 1.00 12.11 H new ATOM 0 HD21 LEU A 2 10.456 -4.678 2.661 1.00 31.24 H new ATOM 0 HD22 LEU A 2 10.507 -4.774 0.885 1.00 31.24 H new ATOM 0 HD23 LEU A 2 9.983 -3.271 1.679 1.00 31.24 H new ATOM 27 N PRO A 3 4.762 -4.152 2.181 1.00 62.01 N ATOM 28 CA PRO A 3 3.990 -3.295 3.066 1.00 54.25 C ATOM 29 C PRO A 3 4.852 -2.640 4.140 1.00 55.52 C ATOM 30 O PRO A 3 4.980 -3.136 5.255 1.00 65.23 O ATOM 31 CB PRO A 3 2.941 -4.218 3.673 1.00 44.42 C ATOM 32 CG PRO A 3 3.527 -5.593 3.585 1.00 41.22 C ATOM 33 CD PRO A 3 4.496 -5.588 2.427 1.00 32.42 C ATOM 0 HA PRO A 3 3.545 -2.459 2.527 1.00 54.25 H new ATOM 0 HB2 PRO A 3 2.729 -3.946 4.707 1.00 44.42 H new ATOM 0 HB3 PRO A 3 1.999 -4.156 3.127 1.00 44.42 H new ATOM 0 HG2 PRO A 3 4.036 -5.855 4.512 1.00 41.22 H new ATOM 0 HG3 PRO A 3 2.745 -6.336 3.430 1.00 41.22 H new ATOM 0 HD2 PRO A 3 5.412 -6.126 2.672 1.00 32.42 H new ATOM 0 HD3 PRO A 3 4.068 -6.070 1.548 1.00 32.42 H new ATOM 41 N VAL A 4 5.505 -1.571 3.752 1.00 20.14 N ATOM 42 CA VAL A 4 6.372 -0.824 4.650 1.00 62.44 C ATOM 43 C VAL A 4 6.088 0.657 4.555 1.00 12.03 C ATOM 44 O VAL A 4 6.796 1.467 5.129 1.00 14.05 O ATOM 45 CB VAL A 4 7.884 -1.080 4.353 1.00 55.02 C ATOM 46 CG1 VAL A 4 8.265 -2.510 4.680 1.00 65.44 C ATOM 47 CG2 VAL A 4 8.219 -0.767 2.896 1.00 50.01 C ATOM 0 H VAL A 4 5.455 -1.190 2.807 1.00 20.14 H new ATOM 0 HA VAL A 4 6.159 -1.175 5.660 1.00 62.44 H new ATOM 0 HB VAL A 4 8.462 -0.411 4.991 1.00 55.02 H new ATOM 0 HG11 VAL A 4 9.322 -2.663 4.465 1.00 65.44 H new ATOM 0 HG12 VAL A 4 8.078 -2.704 5.736 1.00 65.44 H new ATOM 0 HG13 VAL A 4 7.669 -3.193 4.075 1.00 65.44 H new ATOM 0 HG21 VAL A 4 9.278 -0.954 2.718 1.00 50.01 H new ATOM 0 HG22 VAL A 4 7.623 -1.402 2.241 1.00 50.01 H new ATOM 0 HG23 VAL A 4 7.996 0.279 2.688 1.00 50.01 H new ATOM 57 N CYS A 5 5.016 1.005 3.864 1.00 2.25 N ATOM 58 CA CYS A 5 4.678 2.403 3.661 1.00 30.35 C ATOM 59 C CYS A 5 4.075 2.998 4.888 1.00 13.11 C ATOM 60 O CYS A 5 4.066 4.205 5.073 1.00 12.31 O ATOM 61 CB CYS A 5 3.753 2.554 2.488 1.00 3.34 C ATOM 62 SG CYS A 5 4.496 2.021 0.923 1.00 24.52 S ATOM 0 H CYS A 5 4.368 0.343 3.436 1.00 2.25 H new ATOM 0 HA CYS A 5 5.600 2.945 3.449 1.00 30.35 H new ATOM 0 HB2 CYS A 5 2.848 1.974 2.670 1.00 3.34 H new ATOM 0 HB3 CYS A 5 3.451 3.598 2.403 1.00 3.34 H new ATOM 67 N GLY A 6 3.543 2.141 5.700 1.00 63.44 N ATOM 68 CA GLY A 6 2.972 2.540 6.940 1.00 11.14 C ATOM 69 C GLY A 6 1.584 3.080 6.796 1.00 32.23 C ATOM 70 O GLY A 6 0.944 3.414 7.778 1.00 50.24 O ATOM 0 H GLY A 6 3.494 1.139 5.517 1.00 63.44 H new ATOM 0 HA2 GLY A 6 2.956 1.687 7.618 1.00 11.14 H new ATOM 0 HA3 GLY A 6 3.606 3.299 7.398 1.00 11.14 H new ATOM 74 N GLU A 7 1.101 3.154 5.582 1.00 0.43 N ATOM 75 CA GLU A 7 -0.230 3.672 5.376 1.00 21.41 C ATOM 76 C GLU A 7 -1.107 2.659 4.657 1.00 4.52 C ATOM 77 O GLU A 7 -0.641 1.579 4.234 1.00 33.50 O ATOM 78 CB GLU A 7 -0.226 4.988 4.597 1.00 12.32 C ATOM 79 CG GLU A 7 0.019 4.829 3.112 1.00 5.23 C ATOM 80 CD GLU A 7 -0.182 6.107 2.354 1.00 72.41 C ATOM 81 OE1 GLU A 7 -1.332 6.401 1.936 1.00 62.31 O ATOM 82 OE2 GLU A 7 0.791 6.841 2.160 1.00 31.22 O ATOM 0 H GLU A 7 1.596 2.869 4.737 1.00 0.43 H new ATOM 0 HA GLU A 7 -0.641 3.866 6.367 1.00 21.41 H new ATOM 0 HB2 GLU A 7 -1.184 5.487 4.744 1.00 12.32 H new ATOM 0 HB3 GLU A 7 0.541 5.641 5.013 1.00 12.32 H new ATOM 0 HG2 GLU A 7 1.036 4.472 2.952 1.00 5.23 H new ATOM 0 HG3 GLU A 7 -0.652 4.067 2.716 1.00 5.23 H new ATOM 89 N THR A 8 -2.341 3.042 4.478 1.00 31.00 N ATOM 90 CA THR A 8 -3.332 2.238 3.851 1.00 23.01 C ATOM 91 C THR A 8 -3.963 2.980 2.676 1.00 3.51 C ATOM 92 O THR A 8 -3.974 4.217 2.633 1.00 53.15 O ATOM 93 CB THR A 8 -4.417 1.850 4.868 1.00 51.31 C ATOM 94 OG1 THR A 8 -4.766 2.994 5.664 1.00 42.23 O ATOM 95 CG2 THR A 8 -3.951 0.729 5.765 1.00 60.30 C ATOM 0 H THR A 8 -2.687 3.954 4.777 1.00 31.00 H new ATOM 0 HA THR A 8 -2.854 1.334 3.474 1.00 23.01 H new ATOM 0 HB THR A 8 -5.291 1.503 4.317 1.00 51.31 H new ATOM 0 HG1 THR A 8 -5.459 2.744 6.310 1.00 42.23 H new ATOM 0 HG21 THR A 8 -4.741 0.478 6.473 1.00 60.30 H new ATOM 0 HG22 THR A 8 -3.714 -0.146 5.160 1.00 60.30 H new ATOM 0 HG23 THR A 8 -3.062 1.045 6.310 1.00 60.30 H new ATOM 103 N CYS A 9 -4.460 2.239 1.752 1.00 31.11 N ATOM 104 CA CYS A 9 -5.112 2.754 0.596 1.00 14.21 C ATOM 105 C CYS A 9 -6.514 2.205 0.533 1.00 15.44 C ATOM 106 O CYS A 9 -6.759 1.192 -0.073 1.00 43.15 O ATOM 107 CB CYS A 9 -4.329 2.360 -0.649 1.00 32.35 C ATOM 108 SG CYS A 9 -3.826 0.601 -0.660 1.00 11.12 S ATOM 0 H CYS A 9 -4.424 1.220 1.778 1.00 31.11 H new ATOM 0 HA CYS A 9 -5.158 3.842 0.648 1.00 14.21 H new ATOM 0 HB2 CYS A 9 -4.936 2.563 -1.531 1.00 32.35 H new ATOM 0 HB3 CYS A 9 -3.440 2.986 -0.724 1.00 32.35 H new ATOM 113 N VAL A 10 -7.432 2.847 1.203 1.00 1.21 N ATOM 114 CA VAL A 10 -8.804 2.367 1.213 1.00 24.11 C ATOM 115 C VAL A 10 -9.441 2.625 -0.154 1.00 62.31 C ATOM 116 O VAL A 10 -10.212 1.811 -0.672 1.00 25.53 O ATOM 117 CB VAL A 10 -9.623 3.028 2.343 1.00 53.22 C ATOM 118 CG1 VAL A 10 -11.055 2.504 2.376 1.00 73.42 C ATOM 119 CG2 VAL A 10 -8.949 2.805 3.688 1.00 22.20 C ATOM 0 H VAL A 10 -7.267 3.695 1.746 1.00 1.21 H new ATOM 0 HA VAL A 10 -8.801 1.295 1.408 1.00 24.11 H new ATOM 0 HB VAL A 10 -9.663 4.098 2.140 1.00 53.22 H new ATOM 0 HG11 VAL A 10 -11.602 2.991 3.183 1.00 73.42 H new ATOM 0 HG12 VAL A 10 -11.543 2.719 1.425 1.00 73.42 H new ATOM 0 HG13 VAL A 10 -11.045 1.427 2.543 1.00 73.42 H new ATOM 0 HG21 VAL A 10 -9.539 3.277 4.473 1.00 22.20 H new ATOM 0 HG22 VAL A 10 -8.873 1.735 3.884 1.00 22.20 H new ATOM 0 HG23 VAL A 10 -7.951 3.242 3.672 1.00 22.20 H new ATOM 129 N GLY A 11 -9.039 3.713 -0.765 1.00 61.42 N ATOM 130 CA GLY A 11 -9.532 4.064 -2.069 1.00 10.51 C ATOM 131 C GLY A 11 -8.682 3.465 -3.166 1.00 2.12 C ATOM 132 O GLY A 11 -9.109 3.386 -4.321 1.00 13.04 O ATOM 0 H GLY A 11 -8.367 4.373 -0.374 1.00 61.42 H new ATOM 0 HA2 GLY A 11 -10.560 3.718 -2.175 1.00 10.51 H new ATOM 0 HA3 GLY A 11 -9.548 5.149 -2.172 1.00 10.51 H new ATOM 136 N GLY A 12 -7.480 3.033 -2.815 1.00 71.55 N ATOM 137 CA GLY A 12 -6.624 2.396 -3.793 1.00 33.44 C ATOM 138 C GLY A 12 -5.525 3.301 -4.289 1.00 74.21 C ATOM 139 O GLY A 12 -4.886 3.025 -5.305 1.00 43.44 O ATOM 0 H GLY A 12 -7.085 3.111 -1.878 1.00 71.55 H new ATOM 0 HA2 GLY A 12 -6.181 1.502 -3.353 1.00 33.44 H new ATOM 0 HA3 GLY A 12 -7.228 2.069 -4.639 1.00 33.44 H new ATOM 143 N THR A 13 -5.297 4.370 -3.585 1.00 24.23 N ATOM 144 CA THR A 13 -4.286 5.314 -3.942 1.00 71.43 C ATOM 145 C THR A 13 -3.554 5.720 -2.671 1.00 51.21 C ATOM 146 O THR A 13 -4.173 6.125 -1.680 1.00 3.52 O ATOM 147 CB THR A 13 -4.905 6.556 -4.616 1.00 22.34 C ATOM 148 OG1 THR A 13 -5.806 6.145 -5.679 1.00 24.21 O ATOM 149 CG2 THR A 13 -3.820 7.449 -5.209 1.00 3.43 C ATOM 0 H THR A 13 -5.814 4.611 -2.739 1.00 24.23 H new ATOM 0 HA THR A 13 -3.596 4.862 -4.654 1.00 71.43 H new ATOM 0 HB THR A 13 -5.452 7.114 -3.856 1.00 22.34 H new ATOM 0 HG1 THR A 13 -6.197 6.938 -6.102 1.00 24.21 H new ATOM 0 HG21 THR A 13 -4.281 8.318 -5.679 1.00 3.43 H new ATOM 0 HG22 THR A 13 -3.147 7.778 -4.417 1.00 3.43 H new ATOM 0 HG23 THR A 13 -3.256 6.890 -5.955 1.00 3.43 H new ATOM 157 N CYS A 14 -2.291 5.557 -2.679 1.00 10.53 N ATOM 158 CA CYS A 14 -1.476 5.855 -1.528 1.00 22.35 C ATOM 159 C CYS A 14 -0.976 7.283 -1.559 1.00 34.24 C ATOM 160 O CYS A 14 -0.781 7.866 -2.645 1.00 51.24 O ATOM 161 CB CYS A 14 -0.313 4.889 -1.476 1.00 34.30 C ATOM 162 SG CYS A 14 -0.849 3.156 -1.462 1.00 51.13 S ATOM 0 H CYS A 14 -1.769 5.210 -3.484 1.00 10.53 H new ATOM 0 HA CYS A 14 -2.086 5.743 -0.632 1.00 22.35 H new ATOM 0 HB2 CYS A 14 0.335 5.059 -2.336 1.00 34.30 H new ATOM 0 HB3 CYS A 14 0.282 5.089 -0.585 1.00 34.30 H new ATOM 167 N ASN A 15 -0.793 7.847 -0.384 1.00 22.25 N ATOM 168 CA ASN A 15 -0.290 9.195 -0.231 1.00 42.34 C ATOM 169 C ASN A 15 1.199 9.218 -0.511 1.00 64.15 C ATOM 170 O ASN A 15 1.657 9.992 -1.343 1.00 4.43 O ATOM 171 CB ASN A 15 -0.583 9.712 1.192 1.00 31.01 C ATOM 172 CG ASN A 15 -0.013 11.097 1.483 1.00 1.42 C ATOM 173 OD1 ASN A 15 -0.654 12.106 1.214 1.00 21.51 O ATOM 174 ND2 ASN A 15 1.154 11.155 2.085 1.00 20.13 N ATOM 0 H ASN A 15 -0.991 7.378 0.500 1.00 22.25 H new ATOM 0 HA ASN A 15 -0.791 9.850 -0.943 1.00 42.34 H new ATOM 0 HB2 ASN A 15 -1.662 9.736 1.343 1.00 31.01 H new ATOM 0 HB3 ASN A 15 -0.176 9.005 1.915 1.00 31.01 H new ATOM 0 HD21 ASN A 15 1.551 12.059 2.342 1.00 20.13 H new ATOM 0 HD22 ASN A 15 1.663 10.296 2.295 1.00 20.13 H new ATOM 181 N THR A 16 1.930 8.361 0.195 1.00 22.20 N ATOM 182 CA THR A 16 3.378 8.220 0.068 1.00 14.41 C ATOM 183 C THR A 16 3.821 8.016 -1.404 1.00 0.41 C ATOM 184 O THR A 16 3.524 6.961 -2.017 1.00 43.55 O ATOM 185 CB THR A 16 3.898 7.030 0.911 1.00 15.54 C ATOM 186 OG1 THR A 16 3.363 7.098 2.247 1.00 2.12 O ATOM 187 CG2 THR A 16 5.416 7.072 0.995 1.00 12.32 C ATOM 0 H THR A 16 1.524 7.731 0.887 1.00 22.20 H new ATOM 0 HA THR A 16 3.807 9.152 0.437 1.00 14.41 H new ATOM 0 HB THR A 16 3.579 6.105 0.431 1.00 15.54 H new ATOM 0 HG1 THR A 16 2.505 6.626 2.280 1.00 2.12 H new ATOM 0 HG21 THR A 16 5.771 6.231 1.590 1.00 12.32 H new ATOM 0 HG22 THR A 16 5.838 7.010 -0.008 1.00 12.32 H new ATOM 0 HG23 THR A 16 5.729 8.005 1.463 1.00 12.32 H new ATOM 195 N PRO A 17 4.514 9.011 -1.993 1.00 24.10 N ATOM 196 CA PRO A 17 5.047 8.897 -3.342 1.00 74.14 C ATOM 197 C PRO A 17 6.074 7.774 -3.391 1.00 0.31 C ATOM 198 O PRO A 17 7.083 7.802 -2.667 1.00 14.12 O ATOM 199 CB PRO A 17 5.721 10.252 -3.598 1.00 4.55 C ATOM 200 CG PRO A 17 5.147 11.170 -2.576 1.00 53.11 C ATOM 201 CD PRO A 17 4.825 10.319 -1.389 1.00 22.23 C ATOM 0 HA PRO A 17 4.284 8.669 -4.086 1.00 74.14 H new ATOM 0 HB2 PRO A 17 6.804 10.179 -3.498 1.00 4.55 H new ATOM 0 HB3 PRO A 17 5.517 10.609 -4.607 1.00 4.55 H new ATOM 0 HG2 PRO A 17 5.858 11.953 -2.313 1.00 53.11 H new ATOM 0 HG3 PRO A 17 4.253 11.665 -2.955 1.00 53.11 H new ATOM 0 HD2 PRO A 17 5.666 10.255 -0.698 1.00 22.23 H new ATOM 0 HD3 PRO A 17 3.980 10.715 -0.826 1.00 22.23 H new ATOM 209 N GLY A 18 5.796 6.782 -4.180 1.00 22.22 N ATOM 210 CA GLY A 18 6.652 5.638 -4.263 1.00 22.14 C ATOM 211 C GLY A 18 5.942 4.393 -3.830 1.00 23.13 C ATOM 212 O GLY A 18 6.444 3.282 -4.018 1.00 40.24 O ATOM 0 H GLY A 18 4.974 6.742 -4.782 1.00 22.22 H new ATOM 0 HA2 GLY A 18 7.006 5.520 -5.287 1.00 22.14 H new ATOM 0 HA3 GLY A 18 7.531 5.793 -3.638 1.00 22.14 H new ATOM 216 N CYS A 19 4.780 4.561 -3.242 1.00 51.42 N ATOM 217 CA CYS A 19 3.999 3.424 -2.831 1.00 1.20 C ATOM 218 C CYS A 19 2.870 3.152 -3.779 1.00 32.43 C ATOM 219 O CYS A 19 2.365 4.045 -4.484 1.00 43.33 O ATOM 220 CB CYS A 19 3.444 3.567 -1.436 1.00 32.13 C ATOM 221 SG CYS A 19 4.695 3.738 -0.136 1.00 25.12 S ATOM 0 H CYS A 19 4.360 5.468 -3.040 1.00 51.42 H new ATOM 0 HA CYS A 19 4.691 2.582 -2.839 1.00 1.20 H new ATOM 0 HB2 CYS A 19 2.789 4.438 -1.408 1.00 32.13 H new ATOM 0 HB3 CYS A 19 2.826 2.697 -1.215 1.00 32.13 H new ATOM 226 N THR A 20 2.467 1.941 -3.766 1.00 71.31 N ATOM 227 CA THR A 20 1.444 1.436 -4.579 1.00 1.01 C ATOM 228 C THR A 20 0.480 0.631 -3.715 1.00 30.30 C ATOM 229 O THR A 20 0.879 0.072 -2.677 1.00 23.34 O ATOM 230 CB THR A 20 2.061 0.525 -5.646 1.00 45.52 C ATOM 231 OG1 THR A 20 2.983 -0.396 -5.021 1.00 11.02 O ATOM 232 CG2 THR A 20 2.779 1.325 -6.728 1.00 24.43 C ATOM 0 H THR A 20 2.870 1.237 -3.148 1.00 71.31 H new ATOM 0 HA THR A 20 0.908 2.253 -5.062 1.00 1.01 H new ATOM 0 HB THR A 20 1.253 -0.026 -6.126 1.00 45.52 H new ATOM 0 HG1 THR A 20 2.618 -1.304 -5.064 1.00 11.02 H new ATOM 0 HG21 THR A 20 3.202 0.642 -7.465 1.00 24.43 H new ATOM 0 HG22 THR A 20 2.070 1.993 -7.217 1.00 24.43 H new ATOM 0 HG23 THR A 20 3.578 1.912 -6.276 1.00 24.43 H new ATOM 240 N CYS A 21 -0.752 0.572 -4.116 1.00 60.14 N ATOM 241 CA CYS A 21 -1.774 -0.176 -3.410 1.00 34.00 C ATOM 242 C CYS A 21 -1.867 -1.583 -4.011 1.00 41.34 C ATOM 243 O CYS A 21 -2.937 -2.056 -4.396 1.00 73.11 O ATOM 244 CB CYS A 21 -3.109 0.549 -3.549 1.00 11.40 C ATOM 245 SG CYS A 21 -4.420 -0.070 -2.465 1.00 1.04 S ATOM 0 H CYS A 21 -1.092 1.045 -4.953 1.00 60.14 H new ATOM 0 HA CYS A 21 -1.522 -0.256 -2.352 1.00 34.00 H new ATOM 0 HB2 CYS A 21 -2.955 1.608 -3.343 1.00 11.40 H new ATOM 0 HB3 CYS A 21 -3.444 0.471 -4.583 1.00 11.40 H new ATOM 250 N SER A 22 -0.740 -2.244 -4.079 1.00 42.30 N ATOM 251 CA SER A 22 -0.626 -3.530 -4.656 1.00 50.43 C ATOM 252 C SER A 22 -1.302 -4.611 -3.791 1.00 3.22 C ATOM 253 O SER A 22 -1.693 -5.668 -4.295 1.00 24.45 O ATOM 254 CB SER A 22 0.846 -3.802 -4.823 1.00 25.14 C ATOM 255 OG SER A 22 1.470 -2.734 -5.546 1.00 63.14 O ATOM 0 H SER A 22 0.142 -1.879 -3.719 1.00 42.30 H new ATOM 0 HA SER A 22 -1.139 -3.560 -5.617 1.00 50.43 H new ATOM 0 HB2 SER A 22 1.316 -3.912 -3.846 1.00 25.14 H new ATOM 0 HB3 SER A 22 0.991 -4.743 -5.354 1.00 25.14 H new ATOM 0 HG SER A 22 2.385 -2.992 -5.785 1.00 63.14 H new ATOM 261 N TRP A 23 -1.456 -4.338 -2.517 1.00 33.43 N ATOM 262 CA TRP A 23 -2.067 -5.272 -1.601 1.00 71.11 C ATOM 263 C TRP A 23 -3.155 -4.546 -0.840 1.00 10.22 C ATOM 264 O TRP A 23 -2.944 -4.095 0.257 1.00 22.44 O ATOM 265 CB TRP A 23 -0.992 -5.857 -0.659 1.00 32.41 C ATOM 266 CG TRP A 23 -1.473 -6.878 0.339 1.00 13.42 C ATOM 267 CD1 TRP A 23 -1.666 -6.684 1.675 1.00 54.32 C ATOM 268 CD2 TRP A 23 -1.802 -8.247 0.086 1.00 71.43 C ATOM 269 NE1 TRP A 23 -2.094 -7.844 2.266 1.00 41.24 N ATOM 270 CE2 TRP A 23 -2.184 -8.820 1.314 1.00 61.33 C ATOM 271 CE3 TRP A 23 -1.812 -9.043 -1.058 1.00 25.12 C ATOM 272 CZ2 TRP A 23 -2.570 -10.149 1.425 1.00 4.13 C ATOM 273 CZ3 TRP A 23 -2.196 -10.364 -0.945 1.00 54.33 C ATOM 274 CH2 TRP A 23 -2.571 -10.904 0.288 1.00 2.30 C ATOM 0 H TRP A 23 -1.161 -3.462 -2.086 1.00 33.43 H new ATOM 0 HA TRP A 23 -2.515 -6.109 -2.136 1.00 71.11 H new ATOM 0 HB2 TRP A 23 -0.212 -6.314 -1.269 1.00 32.41 H new ATOM 0 HB3 TRP A 23 -0.529 -5.035 -0.113 1.00 32.41 H new ATOM 0 HD1 TRP A 23 -1.505 -5.750 2.193 1.00 54.32 H new ATOM 0 HE1 TRP A 23 -2.310 -7.960 3.256 1.00 41.24 H new ATOM 0 HE3 TRP A 23 -1.525 -8.634 -2.015 1.00 25.12 H new ATOM 0 HZ2 TRP A 23 -2.859 -10.570 2.377 1.00 4.13 H new ATOM 0 HZ3 TRP A 23 -2.207 -10.991 -1.824 1.00 54.33 H new ATOM 0 HH2 TRP A 23 -2.868 -11.941 0.342 1.00 2.30 H new ATOM 285 N TRP A 24 -4.302 -4.402 -1.467 1.00 72.13 N ATOM 286 CA TRP A 24 -5.398 -3.599 -0.927 1.00 72.34 C ATOM 287 C TRP A 24 -5.906 -4.187 0.409 1.00 22.50 C ATOM 288 O TRP A 24 -6.102 -5.406 0.518 1.00 32.41 O ATOM 289 CB TRP A 24 -6.537 -3.488 -1.971 1.00 50.13 C ATOM 290 CG TRP A 24 -7.651 -2.564 -1.563 1.00 33.24 C ATOM 291 CD1 TRP A 24 -7.661 -1.207 -1.663 1.00 53.11 C ATOM 292 CD2 TRP A 24 -8.918 -2.930 -1.000 1.00 53.41 C ATOM 293 NE1 TRP A 24 -8.842 -0.706 -1.159 1.00 12.55 N ATOM 294 CE2 TRP A 24 -9.627 -1.740 -0.756 1.00 23.12 C ATOM 295 CE3 TRP A 24 -9.514 -4.142 -0.671 1.00 33.41 C ATOM 296 CZ2 TRP A 24 -10.894 -1.731 -0.198 1.00 53.04 C ATOM 297 CZ3 TRP A 24 -10.777 -4.132 -0.121 1.00 65.41 C ATOM 298 CH2 TRP A 24 -11.453 -2.933 0.110 1.00 64.14 C ATOM 0 H TRP A 24 -4.510 -4.835 -2.367 1.00 72.13 H new ATOM 0 HA TRP A 24 -5.030 -2.595 -0.718 1.00 72.34 H new ATOM 0 HB2 TRP A 24 -6.118 -3.141 -2.915 1.00 50.13 H new ATOM 0 HB3 TRP A 24 -6.949 -4.481 -2.151 1.00 50.13 H new ATOM 0 HD1 TRP A 24 -6.861 -0.610 -2.076 1.00 53.11 H new ATOM 0 HE1 TRP A 24 -9.088 0.282 -1.098 1.00 12.55 H new ATOM 0 HE3 TRP A 24 -8.997 -5.074 -0.843 1.00 33.41 H new ATOM 0 HZ2 TRP A 24 -11.419 -0.805 -0.014 1.00 53.04 H new ATOM 0 HZ3 TRP A 24 -11.252 -5.067 0.136 1.00 65.41 H new ATOM 0 HH2 TRP A 24 -12.442 -2.960 0.543 1.00 64.14 H new ATOM 309 N PRO A 25 -6.143 -3.349 1.446 1.00 74.54 N ATOM 310 CA PRO A 25 -6.009 -1.892 1.396 1.00 32.34 C ATOM 311 C PRO A 25 -4.715 -1.376 2.054 1.00 14.32 C ATOM 312 O PRO A 25 -4.708 -0.309 2.650 1.00 43.14 O ATOM 313 CB PRO A 25 -7.221 -1.460 2.243 1.00 11.21 C ATOM 314 CG PRO A 25 -7.514 -2.624 3.166 1.00 54.24 C ATOM 315 CD PRO A 25 -6.593 -3.754 2.768 1.00 25.05 C ATOM 0 HA PRO A 25 -5.970 -1.509 0.376 1.00 32.34 H new ATOM 0 HB2 PRO A 25 -6.999 -0.557 2.811 1.00 11.21 H new ATOM 0 HB3 PRO A 25 -8.080 -1.236 1.611 1.00 11.21 H new ATOM 0 HG2 PRO A 25 -7.349 -2.341 4.206 1.00 54.24 H new ATOM 0 HG3 PRO A 25 -8.557 -2.930 3.081 1.00 54.24 H new ATOM 0 HD2 PRO A 25 -5.761 -3.862 3.464 1.00 25.05 H new ATOM 0 HD3 PRO A 25 -7.114 -4.711 2.743 1.00 25.05 H new ATOM 323 N VAL A 26 -3.643 -2.098 1.915 1.00 4.13 N ATOM 324 CA VAL A 26 -2.369 -1.713 2.502 1.00 73.00 C ATOM 325 C VAL A 26 -1.444 -1.193 1.403 1.00 34.24 C ATOM 326 O VAL A 26 -1.426 -1.722 0.280 1.00 15.10 O ATOM 327 CB VAL A 26 -1.675 -2.921 3.207 1.00 51.24 C ATOM 328 CG1 VAL A 26 -0.396 -2.494 3.921 1.00 53.45 C ATOM 329 CG2 VAL A 26 -2.617 -3.606 4.177 1.00 4.32 C ATOM 0 H VAL A 26 -3.615 -2.974 1.393 1.00 4.13 H new ATOM 0 HA VAL A 26 -2.562 -0.940 3.246 1.00 73.00 H new ATOM 0 HB VAL A 26 -1.405 -3.635 2.429 1.00 51.24 H new ATOM 0 HG11 VAL A 26 0.060 -3.360 4.400 1.00 53.45 H new ATOM 0 HG12 VAL A 26 0.301 -2.071 3.197 1.00 53.45 H new ATOM 0 HG13 VAL A 26 -0.634 -1.745 4.676 1.00 53.45 H new ATOM 0 HG21 VAL A 26 -2.105 -4.443 4.652 1.00 4.32 H new ATOM 0 HG22 VAL A 26 -2.934 -2.895 4.940 1.00 4.32 H new ATOM 0 HG23 VAL A 26 -3.490 -3.974 3.638 1.00 4.32 H new ATOM 339 N CYS A 27 -0.684 -0.172 1.698 1.00 24.43 N ATOM 340 CA CYS A 27 0.227 0.312 0.734 1.00 33.24 C ATOM 341 C CYS A 27 1.537 -0.388 0.838 1.00 34.20 C ATOM 342 O CYS A 27 2.051 -0.700 1.930 1.00 23.33 O ATOM 343 CB CYS A 27 0.434 1.773 0.832 1.00 44.14 C ATOM 344 SG CYS A 27 -1.043 2.750 0.508 1.00 43.41 S ATOM 0 H CYS A 27 -0.687 0.325 2.589 1.00 24.43 H new ATOM 0 HA CYS A 27 -0.218 0.104 -0.239 1.00 33.24 H new ATOM 0 HB2 CYS A 27 0.802 2.011 1.830 1.00 44.14 H new ATOM 0 HB3 CYS A 27 1.212 2.067 0.128 1.00 44.14 H new ATOM 349 N THR A 28 2.087 -0.565 -0.280 1.00 31.11 N ATOM 350 CA THR A 28 3.264 -1.327 -0.469 1.00 2.14 C ATOM 351 C THR A 28 4.259 -0.544 -1.264 1.00 11.31 C ATOM 352 O THR A 28 3.883 0.361 -1.998 1.00 52.14 O ATOM 353 CB THR A 28 2.931 -2.636 -1.188 1.00 73.04 C ATOM 354 OG1 THR A 28 2.117 -2.368 -2.342 1.00 1.13 O ATOM 355 CG2 THR A 28 2.212 -3.573 -0.259 1.00 5.42 C ATOM 0 H THR A 28 1.720 -0.167 -1.145 1.00 31.11 H new ATOM 0 HA THR A 28 3.695 -1.559 0.505 1.00 2.14 H new ATOM 0 HB THR A 28 3.861 -3.106 -1.509 1.00 73.04 H new ATOM 0 HG1 THR A 28 1.893 -1.414 -2.370 1.00 1.13 H new ATOM 0 HG21 THR A 28 1.981 -4.500 -0.784 1.00 5.42 H new ATOM 0 HG22 THR A 28 2.846 -3.791 0.601 1.00 5.42 H new ATOM 0 HG23 THR A 28 1.286 -3.109 0.081 1.00 5.42 H new ATOM 363 N ARG A 29 5.512 -0.861 -1.104 1.00 30.53 N ATOM 364 CA ARG A 29 6.532 -0.152 -1.802 1.00 23.21 C ATOM 365 C ARG A 29 6.799 -0.819 -3.149 1.00 12.10 C ATOM 366 O ARG A 29 6.473 -0.294 -4.202 1.00 55.41 O ATOM 367 CB ARG A 29 7.811 -0.102 -0.971 1.00 22.04 C ATOM 368 CG ARG A 29 8.620 1.142 -1.218 1.00 63.23 C ATOM 369 CD ARG A 29 7.979 2.326 -0.508 1.00 32.30 C ATOM 370 NE ARG A 29 8.259 2.301 0.946 1.00 23.23 N ATOM 371 CZ ARG A 29 8.026 3.307 1.815 1.00 21.33 C ATOM 372 NH1 ARG A 29 7.576 4.472 1.392 1.00 53.12 N ATOM 373 NH2 ARG A 29 8.302 3.147 3.105 1.00 2.33 N ATOM 0 H ARG A 29 5.847 -1.607 -0.495 1.00 30.53 H new ATOM 0 HA ARG A 29 6.195 0.870 -1.974 1.00 23.21 H new ATOM 0 HB2 ARG A 29 7.554 -0.158 0.087 1.00 22.04 H new ATOM 0 HB3 ARG A 29 8.420 -0.977 -1.198 1.00 22.04 H new ATOM 0 HG2 ARG A 29 9.640 1.000 -0.860 1.00 63.23 H new ATOM 0 HG3 ARG A 29 8.683 1.339 -2.288 1.00 63.23 H new ATOM 0 HD2 ARG A 29 8.354 3.255 -0.936 1.00 32.30 H new ATOM 0 HD3 ARG A 29 6.902 2.311 -0.673 1.00 32.30 H new ATOM 0 HE ARG A 29 8.665 1.446 1.325 1.00 23.23 H new ATOM 0 HH11 ARG A 29 7.400 4.621 0.398 1.00 53.12 H new ATOM 0 HH12 ARG A 29 7.404 5.225 2.058 1.00 53.12 H new ATOM 0 HH21 ARG A 29 8.690 2.264 3.438 1.00 2.33 H new ATOM 0 HH22 ARG A 29 8.126 3.907 3.762 1.00 2.33 H new ATOM 387 N ASN A 30 7.316 -2.010 -3.087 1.00 34.14 N ATOM 388 CA ASN A 30 7.666 -2.794 -4.219 1.00 20.14 C ATOM 389 C ASN A 30 6.846 -4.027 -4.113 1.00 43.42 C ATOM 390 O ASN A 30 7.187 -5.094 -4.605 1.00 72.42 O ATOM 391 CB ASN A 30 9.150 -3.139 -4.114 1.00 42.32 C ATOM 392 CG ASN A 30 9.538 -3.883 -2.832 1.00 43.30 C ATOM 393 OD1 ASN A 30 9.834 -3.268 -1.811 1.00 74.54 O ATOM 394 ND2 ASN A 30 9.550 -5.189 -2.880 1.00 42.24 N ATOM 0 H ASN A 30 7.512 -2.477 -2.202 1.00 34.14 H new ATOM 0 HA ASN A 30 7.491 -2.284 -5.166 1.00 20.14 H new ATOM 0 HB2 ASN A 30 9.430 -3.749 -4.973 1.00 42.32 H new ATOM 0 HB3 ASN A 30 9.730 -2.218 -4.175 1.00 42.32 H new ATOM 0 HD21 ASN A 30 9.811 -5.727 -2.054 1.00 42.24 H new ATOM 0 HD22 ASN A 30 9.299 -5.670 -3.744 1.00 42.24 H new TER 401 ASN A 30