USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=6 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 Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 19:sc= 0.446 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= -1.39 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot -81:sc= 1.29 USER MOD Single : A 35 THR OG1 : rot 180:sc= -1.41 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 8 -6.627 1.318 3.706 1.00 0.00 N ATOM 2 CA ASN A 8 -7.156 1.515 5.045 1.00 0.00 C ATOM 3 C ASN A 8 -6.917 0.253 5.875 1.00 0.00 C ATOM 4 O ASN A 8 -7.581 0.035 6.886 1.00 0.00 O ATOM 5 CB ASN A 8 -8.664 1.777 5.007 1.00 0.00 C ATOM 6 CG ASN A 8 -9.030 2.995 5.857 1.00 0.00 C ATOM 7 OD1 ASN A 8 -9.323 2.896 7.037 1.00 0.00 O ATOM 8 ND2 ASN A 8 -8.997 4.148 5.194 1.00 0.00 N ATOM 0 HA ASN A 8 -6.650 2.375 5.484 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.983 1.939 3.977 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.198 0.900 5.372 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -9.225 5.019 5.674 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.743 4.161 4.206 1.00 0.00 H new ATOM 15 N GLY A 9 -5.964 -0.546 5.417 1.00 0.00 N ATOM 16 CA GLY A 9 -5.628 -1.781 6.106 1.00 0.00 C ATOM 17 C GLY A 9 -5.713 -2.978 5.156 1.00 0.00 C ATOM 18 O GLY A 9 -4.881 -3.882 5.216 1.00 0.00 O ATOM 0 H GLY A 9 -5.414 -0.362 4.578 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.621 -1.710 6.518 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.307 -1.930 6.946 1.00 0.00 H new ATOM 22 N LEU A 10 -6.725 -2.946 4.302 1.00 0.00 N ATOM 23 CA LEU A 10 -6.929 -4.017 3.341 1.00 0.00 C ATOM 24 C LEU A 10 -5.783 -4.012 2.328 1.00 0.00 C ATOM 25 O LEU A 10 -5.540 -3.005 1.666 1.00 0.00 O ATOM 26 CB LEU A 10 -8.316 -3.908 2.703 1.00 0.00 C ATOM 27 CG LEU A 10 -9.404 -4.796 3.308 1.00 0.00 C ATOM 28 CD1 LEU A 10 -10.790 -4.382 2.810 1.00 0.00 C ATOM 29 CD2 LEU A 10 -9.117 -6.275 3.039 1.00 0.00 C ATOM 0 H LEU A 10 -7.413 -2.195 4.255 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.909 -4.986 3.840 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.644 -2.870 2.768 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.227 -4.148 1.643 1.00 0.00 H new ATOM 0 HG LEU A 10 -9.396 -4.657 4.389 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.545 -5.030 3.256 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -10.985 -3.348 3.095 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -10.829 -4.473 1.724 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -9.906 -6.885 3.480 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -9.082 -6.449 1.964 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -8.159 -6.546 3.482 1.00 0.00 H new ATOM 41 N PRO A 11 -5.092 -5.180 2.236 1.00 0.00 N ATOM 42 CA PRO A 11 -3.978 -5.319 1.314 1.00 0.00 C ATOM 43 C PRO A 11 -4.472 -5.458 -0.127 1.00 0.00 C ATOM 44 O PRO A 11 -4.398 -6.538 -0.710 1.00 0.00 O ATOM 45 CB PRO A 11 -3.215 -6.540 1.801 1.00 0.00 C ATOM 46 CG PRO A 11 -4.181 -7.310 2.688 1.00 0.00 C ATOM 47 CD PRO A 11 -5.353 -6.393 3.004 1.00 0.00 C ATOM 0 HA PRO A 11 -3.332 -4.441 1.300 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.882 -7.152 0.963 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -2.324 -6.248 2.356 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.527 -8.212 2.183 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.686 -7.628 3.606 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.301 -6.848 2.716 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.413 -6.181 4.071 1.00 0.00 H new ATOM 55 N VAL A 12 -4.967 -4.350 -0.659 1.00 0.00 N ATOM 56 CA VAL A 12 -5.473 -4.334 -2.020 1.00 0.00 C ATOM 57 C VAL A 12 -5.166 -2.978 -2.658 1.00 0.00 C ATOM 58 O VAL A 12 -5.825 -2.575 -3.616 1.00 0.00 O ATOM 59 CB VAL A 12 -6.964 -4.675 -2.027 1.00 0.00 C ATOM 60 CG1 VAL A 12 -7.225 -6.013 -1.332 1.00 0.00 C ATOM 61 CG2 VAL A 12 -7.786 -3.555 -1.386 1.00 0.00 C ATOM 0 H VAL A 12 -5.028 -3.456 -0.171 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.976 -5.095 -2.622 1.00 0.00 H new ATOM 0 HB VAL A 12 -7.280 -4.770 -3.066 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -8.293 -6.231 -1.351 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.684 -6.804 -1.851 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.885 -5.958 -0.298 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -8.842 -3.823 -1.404 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.465 -3.413 -0.354 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.637 -2.630 -1.943 1.00 0.00 H new ATOM 71 N CYS A 13 -4.165 -2.311 -2.103 1.00 0.00 N ATOM 72 CA CYS A 13 -3.763 -1.009 -2.606 1.00 0.00 C ATOM 73 C CYS A 13 -3.412 -1.154 -4.089 1.00 0.00 C ATOM 74 O CYS A 13 -3.819 -0.334 -4.910 1.00 0.00 O ATOM 75 CB CYS A 13 -2.601 -0.424 -1.800 1.00 0.00 C ATOM 76 SG CYS A 13 -1.707 0.944 -2.622 1.00 0.00 S ATOM 0 H CYS A 13 -3.620 -2.648 -1.309 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.587 -0.304 -2.495 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.984 -0.066 -0.844 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.892 -1.222 -1.580 1.00 0.00 H new ATOM 81 N GLY A 14 -2.660 -2.203 -4.386 1.00 0.00 N ATOM 82 CA GLY A 14 -2.250 -2.467 -5.754 1.00 0.00 C ATOM 83 C GLY A 14 -0.820 -1.979 -6.002 1.00 0.00 C ATOM 84 O GLY A 14 -0.263 -2.200 -7.076 1.00 0.00 O ATOM 0 H GLY A 14 -2.324 -2.881 -3.702 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.313 -3.536 -5.957 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.932 -1.971 -6.444 1.00 0.00 H new ATOM 88 N GLU A 15 -0.269 -1.326 -4.990 1.00 0.00 N ATOM 89 CA GLU A 15 1.085 -0.806 -5.085 1.00 0.00 C ATOM 90 C GLU A 15 1.931 -1.311 -3.913 1.00 0.00 C ATOM 91 O GLU A 15 1.418 -1.974 -3.014 1.00 0.00 O ATOM 92 CB GLU A 15 1.082 0.723 -5.139 1.00 0.00 C ATOM 93 CG GLU A 15 1.874 1.231 -6.346 1.00 0.00 C ATOM 94 CD GLU A 15 1.127 0.947 -7.651 1.00 0.00 C ATOM 95 OE1 GLU A 15 0.161 0.169 -7.656 1.00 0.00 O ATOM 96 OE2 GLU A 15 1.582 1.567 -8.685 1.00 0.00 O ATOM 0 H GLU A 15 -0.735 -1.145 -4.101 1.00 0.00 H new ATOM 0 HA GLU A 15 1.529 -1.169 -6.012 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.056 1.086 -5.194 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.513 1.124 -4.222 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.046 2.303 -6.247 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.853 0.752 -6.371 1.00 0.00 H new ATOM 104 N THR A 16 3.211 -0.977 -3.963 1.00 0.00 N ATOM 105 CA THR A 16 4.132 -1.388 -2.917 1.00 0.00 C ATOM 106 C THR A 16 4.771 -0.164 -2.257 1.00 0.00 C ATOM 107 O THR A 16 4.538 0.967 -2.682 1.00 0.00 O ATOM 108 CB THR A 16 5.153 -2.345 -3.536 1.00 0.00 C ATOM 109 OG1 THR A 16 4.452 -2.946 -4.622 1.00 0.00 O ATOM 110 CG2 THR A 16 5.489 -3.519 -2.613 1.00 0.00 C ATOM 0 H THR A 16 3.633 -0.427 -4.711 1.00 0.00 H new ATOM 0 HA THR A 16 3.612 -1.915 -2.117 1.00 0.00 H new ATOM 0 HB THR A 16 6.065 -1.798 -3.775 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.041 -3.580 -5.081 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.217 -4.168 -3.100 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.906 -3.140 -1.680 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.583 -4.086 -2.401 1.00 0.00 H new ATOM 118 N CYS A 17 5.562 -0.432 -1.229 1.00 0.00 N ATOM 119 CA CYS A 17 6.236 0.634 -0.505 1.00 0.00 C ATOM 120 C CYS A 17 7.494 0.053 0.143 1.00 0.00 C ATOM 121 O CYS A 17 7.571 -0.058 1.365 1.00 0.00 O ATOM 122 CB CYS A 17 5.313 1.290 0.524 1.00 0.00 C ATOM 123 SG CYS A 17 4.820 0.205 1.913 1.00 0.00 S ATOM 0 H CYS A 17 5.752 -1.371 -0.880 1.00 0.00 H new ATOM 0 HA CYS A 17 6.519 1.426 -1.198 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.811 2.171 0.929 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.414 1.637 0.016 1.00 0.00 H new ATOM 128 N VAL A 18 8.449 -0.299 -0.705 1.00 0.00 N ATOM 129 CA VAL A 18 9.700 -0.864 -0.229 1.00 0.00 C ATOM 130 C VAL A 18 10.545 0.240 0.409 1.00 0.00 C ATOM 131 O VAL A 18 11.410 -0.036 1.237 1.00 0.00 O ATOM 132 CB VAL A 18 10.419 -1.580 -1.375 1.00 0.00 C ATOM 133 CG1 VAL A 18 11.501 -2.520 -0.840 1.00 0.00 C ATOM 134 CG2 VAL A 18 9.426 -2.334 -2.260 1.00 0.00 C ATOM 0 H VAL A 18 8.382 -0.204 -1.718 1.00 0.00 H new ATOM 0 HA VAL A 18 9.512 -1.614 0.540 1.00 0.00 H new ATOM 0 HB VAL A 18 10.906 -0.823 -1.990 1.00 0.00 H new ATOM 0 HG11 VAL A 18 11.997 -3.016 -1.674 1.00 0.00 H new ATOM 0 HG12 VAL A 18 12.233 -1.946 -0.272 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.045 -3.268 -0.192 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.963 -2.833 -3.066 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.897 -3.076 -1.662 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.709 -1.631 -2.683 1.00 0.00 H new ATOM 144 N GLY A 19 10.262 1.468 0.000 1.00 0.00 N ATOM 145 CA GLY A 19 10.985 2.616 0.522 1.00 0.00 C ATOM 146 C GLY A 19 10.185 3.311 1.625 1.00 0.00 C ATOM 147 O GLY A 19 10.695 4.209 2.294 1.00 0.00 O ATOM 0 H GLY A 19 9.542 1.693 -0.687 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.950 2.295 0.915 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.187 3.321 -0.285 1.00 0.00 H new ATOM 151 N GLY A 20 8.945 2.871 1.782 1.00 0.00 N ATOM 152 CA GLY A 20 8.071 3.439 2.792 1.00 0.00 C ATOM 153 C GLY A 20 7.243 4.591 2.216 1.00 0.00 C ATOM 154 O GLY A 20 6.787 5.462 2.955 1.00 0.00 O ATOM 0 H GLY A 20 8.525 2.127 1.225 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.406 2.667 3.179 1.00 0.00 H new ATOM 0 HA3 GLY A 20 8.665 3.798 3.632 1.00 0.00 H new ATOM 158 N THR A 21 7.074 4.556 0.903 1.00 0.00 N ATOM 159 CA THR A 21 6.310 5.586 0.218 1.00 0.00 C ATOM 160 C THR A 21 5.578 4.994 -0.987 1.00 0.00 C ATOM 161 O THR A 21 6.164 4.837 -2.058 1.00 0.00 O ATOM 162 CB THR A 21 7.269 6.721 -0.148 1.00 0.00 C ATOM 163 OG1 THR A 21 7.361 7.495 1.043 1.00 0.00 O ATOM 164 CG2 THR A 21 6.668 7.685 -1.174 1.00 0.00 C ATOM 0 H THR A 21 7.453 3.831 0.294 1.00 0.00 H new ATOM 0 HA THR A 21 5.531 5.995 0.861 1.00 0.00 H new ATOM 0 HB THR A 21 8.195 6.302 -0.542 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.059 6.959 1.806 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.388 8.472 -1.400 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.427 7.141 -2.087 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.760 8.130 -0.767 1.00 0.00 H new ATOM 172 N CYS A 22 4.309 4.682 -0.775 1.00 0.00 N ATOM 173 CA CYS A 22 3.491 4.111 -1.831 1.00 0.00 C ATOM 174 C CYS A 22 3.500 5.074 -3.020 1.00 0.00 C ATOM 175 O CYS A 22 3.446 6.289 -2.839 1.00 0.00 O ATOM 176 CB CYS A 22 2.069 3.815 -1.349 1.00 0.00 C ATOM 177 SG CYS A 22 1.956 3.193 0.369 1.00 0.00 S ATOM 0 H CYS A 22 3.826 4.814 0.114 1.00 0.00 H new ATOM 0 HA CYS A 22 3.908 3.152 -2.137 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.476 4.726 -1.431 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.619 3.080 -2.017 1.00 0.00 H new ATOM 182 N ASN A 23 3.570 4.495 -4.209 1.00 0.00 N ATOM 183 CA ASN A 23 3.589 5.286 -5.427 1.00 0.00 C ATOM 184 C ASN A 23 2.166 5.743 -5.754 1.00 0.00 C ATOM 185 O ASN A 23 1.945 6.435 -6.747 1.00 0.00 O ATOM 186 CB ASN A 23 4.105 4.466 -6.610 1.00 0.00 C ATOM 187 CG ASN A 23 5.565 4.056 -6.398 1.00 0.00 C ATOM 188 OD1 ASN A 23 5.881 2.912 -6.120 1.00 0.00 O ATOM 189 ND2 ASN A 23 6.432 5.053 -6.545 1.00 0.00 N ATOM 0 H ASN A 23 3.614 3.486 -4.355 1.00 0.00 H new ATOM 0 HA ASN A 23 4.249 6.138 -5.265 1.00 0.00 H new ATOM 0 HB2 ASN A 23 3.488 3.576 -6.737 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.017 5.048 -7.527 1.00 0.00 H new ATOM 0 HD21 ASN A 23 7.430 4.883 -6.424 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.099 5.988 -6.779 1.00 0.00 H new ATOM 196 N THR A 24 1.237 5.339 -4.900 1.00 0.00 N ATOM 197 CA THR A 24 -0.158 5.698 -5.086 1.00 0.00 C ATOM 198 C THR A 24 -0.701 6.395 -3.837 1.00 0.00 C ATOM 199 O THR A 24 -0.315 6.061 -2.718 1.00 0.00 O ATOM 200 CB THR A 24 -0.928 4.428 -5.455 1.00 0.00 C ATOM 201 OG1 THR A 24 -2.215 4.902 -5.845 1.00 0.00 O ATOM 202 CG2 THR A 24 -1.211 3.541 -4.241 1.00 0.00 C ATOM 0 H THR A 24 1.424 4.766 -4.077 1.00 0.00 H new ATOM 0 HA THR A 24 -0.276 6.415 -5.898 1.00 0.00 H new ATOM 0 HB THR A 24 -0.361 3.862 -6.194 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.779 4.143 -6.102 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.759 2.654 -4.558 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.269 3.241 -3.782 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.807 4.096 -3.516 1.00 0.00 H new ATOM 210 N PRO A 25 -1.610 7.378 -4.077 1.00 0.00 N ATOM 211 CA PRO A 25 -2.209 8.126 -2.984 1.00 0.00 C ATOM 212 C PRO A 25 -3.258 7.285 -2.255 1.00 0.00 C ATOM 213 O PRO A 25 -3.500 6.135 -2.618 1.00 0.00 O ATOM 214 CB PRO A 25 -2.791 9.371 -3.634 1.00 0.00 C ATOM 215 CG PRO A 25 -2.907 9.053 -5.115 1.00 0.00 C ATOM 216 CD PRO A 25 -2.090 7.801 -5.389 1.00 0.00 C ATOM 0 HA PRO A 25 -1.488 8.396 -2.212 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -3.765 9.614 -3.209 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -2.147 10.235 -3.469 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -3.950 8.896 -5.391 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -2.540 9.887 -5.714 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -2.697 7.026 -5.857 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -1.261 8.009 -6.066 1.00 0.00 H new ATOM 224 N GLY A 26 -3.853 7.891 -1.238 1.00 0.00 N ATOM 225 CA GLY A 26 -4.871 7.212 -0.454 1.00 0.00 C ATOM 226 C GLY A 26 -4.505 5.743 -0.235 1.00 0.00 C ATOM 227 O GLY A 26 -5.306 4.852 -0.512 1.00 0.00 O ATOM 0 H GLY A 26 -3.650 8.845 -0.939 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -4.985 7.709 0.509 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -5.832 7.279 -0.963 1.00 0.00 H new ATOM 231 N CYS A 27 -3.294 5.536 0.262 1.00 0.00 N ATOM 232 CA CYS A 27 -2.812 4.189 0.522 1.00 0.00 C ATOM 233 C CYS A 27 -2.397 4.104 1.992 1.00 0.00 C ATOM 234 O CYS A 27 -2.442 5.099 2.713 1.00 0.00 O ATOM 235 CB CYS A 27 -1.666 3.808 -0.418 1.00 0.00 C ATOM 236 SG CYS A 27 -0.025 3.689 0.383 1.00 0.00 S ATOM 0 H CYS A 27 -2.632 6.278 0.491 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.608 3.470 0.328 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.899 2.850 -0.882 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.611 4.545 -1.219 1.00 0.00 H new ATOM 241 N THR A 28 -2.004 2.904 2.393 1.00 0.00 N ATOM 242 CA THR A 28 -1.582 2.674 3.765 1.00 0.00 C ATOM 243 C THR A 28 -0.338 1.784 3.798 1.00 0.00 C ATOM 244 O THR A 28 -0.427 0.599 4.113 1.00 0.00 O ATOM 245 CB THR A 28 -2.769 2.089 4.532 1.00 0.00 C ATOM 246 OG1 THR A 28 -3.607 3.214 4.787 1.00 0.00 O ATOM 247 CG2 THR A 28 -2.377 1.593 5.927 1.00 0.00 C ATOM 0 H THR A 28 -1.969 2.080 1.792 1.00 0.00 H new ATOM 0 HA THR A 28 -1.290 3.605 4.251 1.00 0.00 H new ATOM 0 HB THR A 28 -3.200 1.267 3.961 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.403 2.924 5.280 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.255 1.188 6.429 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.619 0.815 5.837 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.977 2.423 6.509 1.00 0.00 H new ATOM 255 N CYS A 29 0.793 2.391 3.468 1.00 0.00 N ATOM 256 CA CYS A 29 2.054 1.668 3.456 1.00 0.00 C ATOM 257 C CYS A 29 2.070 0.713 4.652 1.00 0.00 C ATOM 258 O CYS A 29 2.089 1.151 5.801 1.00 0.00 O ATOM 259 CB CYS A 29 3.251 2.619 3.469 1.00 0.00 C ATOM 260 SG CYS A 29 4.880 1.805 3.287 1.00 0.00 S ATOM 0 H CYS A 29 0.863 3.375 3.207 1.00 0.00 H new ATOM 0 HA CYS A 29 2.140 1.095 2.533 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.130 3.343 2.663 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.243 3.178 4.404 1.00 0.00 H new ATOM 265 N SER A 30 2.065 -0.575 4.340 1.00 0.00 N ATOM 266 CA SER A 30 2.079 -1.596 5.374 1.00 0.00 C ATOM 267 C SER A 30 3.318 -2.479 5.219 1.00 0.00 C ATOM 268 O SER A 30 3.728 -3.151 6.164 1.00 0.00 O ATOM 269 CB SER A 30 0.809 -2.448 5.324 1.00 0.00 C ATOM 270 OG SER A 30 0.989 -3.628 4.545 1.00 0.00 O ATOM 0 H SER A 30 2.051 -0.935 3.386 1.00 0.00 H new ATOM 0 HA SER A 30 2.113 -1.101 6.344 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.517 -2.723 6.337 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.007 -1.858 4.906 1.00 0.00 H new ATOM 0 HG SER A 30 0.901 -3.409 3.594 1.00 0.00 H new ATOM 276 N TRP A 31 3.882 -2.449 4.021 1.00 0.00 N ATOM 277 CA TRP A 31 5.066 -3.239 3.730 1.00 0.00 C ATOM 278 C TRP A 31 4.700 -4.716 3.889 1.00 0.00 C ATOM 279 O TRP A 31 4.058 -5.099 4.865 1.00 0.00 O ATOM 280 CB TRP A 31 6.239 -2.816 4.617 1.00 0.00 C ATOM 281 CG TRP A 31 7.516 -2.484 3.843 1.00 0.00 C ATOM 282 CD1 TRP A 31 8.018 -1.275 3.557 1.00 0.00 C ATOM 283 CD2 TRP A 31 8.440 -3.430 3.263 1.00 0.00 C ATOM 284 NE1 TRP A 31 9.193 -1.372 2.840 1.00 0.00 N ATOM 285 CE2 TRP A 31 9.458 -2.724 2.655 1.00 0.00 C ATOM 286 CE3 TRP A 31 8.416 -4.836 3.253 1.00 0.00 C ATOM 287 CZ2 TRP A 31 10.527 -3.337 1.992 1.00 0.00 C ATOM 288 CZ3 TRP A 31 9.492 -5.435 2.587 1.00 0.00 C ATOM 289 CH2 TRP A 31 10.524 -4.737 1.969 1.00 0.00 C ATOM 0 H TRP A 31 3.541 -1.889 3.240 1.00 0.00 H new ATOM 0 HA TRP A 31 5.399 -3.071 2.706 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.944 -1.945 5.201 1.00 0.00 H new ATOM 0 HB3 TRP A 31 6.453 -3.617 5.325 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.560 -0.342 3.851 1.00 0.00 H new ATOM 0 HE1 TRP A 31 9.763 -0.594 2.507 1.00 0.00 H new ATOM 0 HE3 TRP A 31 7.630 -5.409 3.722 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 11.312 -2.762 1.524 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 9.523 -6.514 2.551 1.00 0.00 H new ATOM 0 HH2 TRP A 31 11.320 -5.273 1.473 1.00 0.00 H new ATOM 300 N PRO A 32 5.135 -5.527 2.887 1.00 0.00 N ATOM 301 CA PRO A 32 5.890 -4.993 1.766 1.00 0.00 C ATOM 302 C PRO A 32 4.975 -4.234 0.802 1.00 0.00 C ATOM 303 O PRO A 32 5.444 -3.422 0.005 1.00 0.00 O ATOM 304 CB PRO A 32 6.555 -6.201 1.128 1.00 0.00 C ATOM 305 CG PRO A 32 5.784 -7.412 1.625 1.00 0.00 C ATOM 306 CD PRO A 32 4.922 -6.968 2.796 1.00 0.00 C ATOM 0 HA PRO A 32 6.637 -4.260 2.072 1.00 0.00 H new ATOM 0 HB2 PRO A 32 6.522 -6.136 0.040 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.606 -6.264 1.412 1.00 0.00 H new ATOM 0 HG2 PRO A 32 5.164 -7.823 0.828 1.00 0.00 H new ATOM 0 HG3 PRO A 32 6.470 -8.201 1.934 1.00 0.00 H new ATOM 0 HD2 PRO A 32 3.871 -7.203 2.626 1.00 0.00 H new ATOM 0 HD3 PRO A 32 5.216 -7.471 3.717 1.00 0.00 H new ATOM 314 N VAL A 33 3.687 -4.527 0.904 1.00 0.00 N ATOM 315 CA VAL A 33 2.703 -3.884 0.051 1.00 0.00 C ATOM 316 C VAL A 33 1.837 -2.946 0.896 1.00 0.00 C ATOM 317 O VAL A 33 1.606 -3.205 2.076 1.00 0.00 O ATOM 318 CB VAL A 33 1.888 -4.940 -0.696 1.00 0.00 C ATOM 319 CG1 VAL A 33 1.354 -4.386 -2.019 1.00 0.00 C ATOM 320 CG2 VAL A 33 2.713 -6.208 -0.925 1.00 0.00 C ATOM 0 H VAL A 33 3.302 -5.202 1.565 1.00 0.00 H new ATOM 0 HA VAL A 33 3.195 -3.276 -0.709 1.00 0.00 H new ATOM 0 HB VAL A 33 1.033 -5.205 -0.075 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.778 -5.157 -2.530 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.714 -3.526 -1.821 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.189 -4.080 -2.649 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.110 -6.943 -1.458 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.596 -5.966 -1.516 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.021 -6.620 0.036 1.00 0.00 H new ATOM 330 N CYS A 34 1.381 -1.879 0.259 1.00 0.00 N ATOM 331 CA CYS A 34 0.546 -0.902 0.936 1.00 0.00 C ATOM 332 C CYS A 34 -0.899 -1.405 0.909 1.00 0.00 C ATOM 333 O CYS A 34 -1.212 -2.369 0.212 1.00 0.00 O ATOM 334 CB CYS A 34 0.678 0.488 0.310 1.00 0.00 C ATOM 335 SG CYS A 34 -0.375 0.771 -1.160 1.00 0.00 S ATOM 0 H CYS A 34 1.574 -1.669 -0.720 1.00 0.00 H new ATOM 0 HA CYS A 34 0.874 -0.794 1.970 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.433 1.236 1.064 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.719 0.647 0.030 1.00 0.00 H new ATOM 340 N THR A 35 -1.742 -0.729 1.677 1.00 0.00 N ATOM 341 CA THR A 35 -3.146 -1.095 1.750 1.00 0.00 C ATOM 342 C THR A 35 -4.029 0.131 1.512 1.00 0.00 C ATOM 343 O THR A 35 -3.526 1.225 1.262 1.00 0.00 O ATOM 344 CB THR A 35 -3.389 -1.767 3.103 1.00 0.00 C ATOM 345 OG1 THR A 35 -2.819 -0.865 4.046 1.00 0.00 O ATOM 346 CG2 THR A 35 -2.573 -3.050 3.274 1.00 0.00 C ATOM 0 H THR A 35 -1.479 0.070 2.254 1.00 0.00 H new ATOM 0 HA THR A 35 -3.412 -1.805 0.966 1.00 0.00 H new ATOM 0 HB THR A 35 -4.450 -1.994 3.210 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.934 -1.222 4.951 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.782 -3.487 4.250 1.00 0.00 H new ATOM 0 HG22 THR A 35 -2.844 -3.760 2.493 1.00 0.00 H new ATOM 0 HG23 THR A 35 -1.511 -2.818 3.201 1.00 0.00 H new ATOM 354 N ARG A 36 -5.333 -0.092 1.600 1.00 0.00 N ATOM 355 CA ARG A 36 -6.291 0.981 1.398 1.00 0.00 C ATOM 356 C ARG A 36 -7.299 1.015 2.549 1.00 0.00 C ATOM 357 O ARG A 36 -8.173 0.154 2.639 1.00 0.00 O ATOM 358 CB ARG A 36 -7.042 0.806 0.077 1.00 0.00 C ATOM 359 CG ARG A 36 -7.975 1.991 -0.185 1.00 0.00 C ATOM 360 CD ARG A 36 -9.233 1.544 -0.929 1.00 0.00 C ATOM 361 NE ARG A 36 -9.228 2.091 -2.305 1.00 0.00 N ATOM 362 CZ ARG A 36 -10.281 2.049 -3.133 1.00 0.00 C ATOM 363 NH1 ARG A 36 -11.428 1.486 -2.732 1.00 0.00 N ATOM 364 NH2 ARG A 36 -10.185 2.570 -4.364 1.00 0.00 N ATOM 0 H ARG A 36 -5.748 -1.000 1.809 1.00 0.00 H new ATOM 0 HA ARG A 36 -5.737 1.919 1.367 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -6.328 0.713 -0.742 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -7.620 -0.118 0.103 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -8.253 2.455 0.761 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -7.452 2.748 -0.770 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -9.279 0.455 -0.962 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -10.121 1.885 -0.396 1.00 0.00 H new ATOM 0 HE ARG A 36 -8.370 2.527 -2.644 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -11.501 1.089 -1.795 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -12.229 1.455 -3.363 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -9.311 2.998 -4.670 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -10.986 2.539 -4.995 1.00 0.00 H new