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= -0.0108 X(o=-0.011,f=-0.098) USER MOD Single : A 16 THR OG1 : rot 180:sc=0.000299 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.0286 X(o=-0.029,f=-0.44) USER MOD Single : A 24 THR OG1 : rot 180:sc= -1.29 USER MOD Single : A 28 THR OG1 : rot 33:sc= 0.416 USER MOD Single : A 30 SER OG : rot -9:sc= 0.281 USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.504 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 8 -6.597 1.460 3.873 1.00 0.00 N ATOM 2 CA ASN A 8 -7.076 1.591 5.238 1.00 0.00 C ATOM 3 C ASN A 8 -6.914 0.253 5.962 1.00 0.00 C ATOM 4 O ASN A 8 -7.569 0.007 6.973 1.00 0.00 O ATOM 5 CB ASN A 8 -8.559 1.968 5.268 1.00 0.00 C ATOM 6 CG ASN A 8 -8.906 2.728 6.549 1.00 0.00 C ATOM 7 OD1 ASN A 8 -9.328 2.159 7.543 1.00 0.00 O ATOM 8 ND2 ASN A 8 -8.705 4.040 6.472 1.00 0.00 N ATOM 0 HA ASN A 8 -6.495 2.374 5.725 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.799 2.582 4.400 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.168 1.067 5.199 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.906 4.635 7.276 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.350 4.452 5.609 1.00 0.00 H new ATOM 15 N GLY A 9 -6.038 -0.578 5.414 1.00 0.00 N ATOM 16 CA GLY A 9 -5.782 -1.884 5.995 1.00 0.00 C ATOM 17 C GLY A 9 -5.879 -2.984 4.935 1.00 0.00 C ATOM 18 O GLY A 9 -5.037 -3.879 4.885 1.00 0.00 O ATOM 0 H GLY A 9 -5.497 -0.371 4.574 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.791 -1.897 6.448 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.499 -2.078 6.793 1.00 0.00 H new ATOM 22 N LEU A 10 -6.915 -2.881 4.115 1.00 0.00 N ATOM 23 CA LEU A 10 -7.133 -3.855 3.060 1.00 0.00 C ATOM 24 C LEU A 10 -5.921 -3.869 2.126 1.00 0.00 C ATOM 25 O LEU A 10 -5.645 -2.882 1.446 1.00 0.00 O ATOM 26 CB LEU A 10 -8.457 -3.583 2.344 1.00 0.00 C ATOM 27 CG LEU A 10 -9.502 -4.698 2.419 1.00 0.00 C ATOM 28 CD1 LEU A 10 -10.896 -4.166 2.082 1.00 0.00 C ATOM 29 CD2 LEU A 10 -9.109 -5.877 1.528 1.00 0.00 C ATOM 0 H LEU A 10 -7.612 -2.138 4.160 1.00 0.00 H new ATOM 0 HA LEU A 10 -7.224 -4.857 3.480 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.893 -2.675 2.761 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.245 -3.381 1.294 1.00 0.00 H new ATOM 0 HG LEU A 10 -9.537 -5.066 3.445 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.620 -4.979 2.143 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -11.168 -3.384 2.791 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -10.895 -3.756 1.072 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -9.868 -6.656 1.599 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -9.030 -5.541 0.494 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -8.149 -6.276 1.855 1.00 0.00 H new ATOM 41 N PRO A 11 -5.212 -5.030 2.123 1.00 0.00 N ATOM 42 CA PRO A 11 -4.035 -5.185 1.284 1.00 0.00 C ATOM 43 C PRO A 11 -4.429 -5.382 -0.182 1.00 0.00 C ATOM 44 O PRO A 11 -4.227 -6.457 -0.744 1.00 0.00 O ATOM 45 CB PRO A 11 -3.292 -6.378 1.865 1.00 0.00 C ATOM 46 CG PRO A 11 -4.308 -7.128 2.711 1.00 0.00 C ATOM 47 CD PRO A 11 -5.508 -6.220 2.915 1.00 0.00 C ATOM 0 HA PRO A 11 -3.400 -4.299 1.282 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.896 -7.015 1.074 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -2.444 -6.054 2.468 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.608 -8.052 2.216 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.873 -7.407 3.671 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.428 -6.699 2.581 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.642 -5.972 3.968 1.00 0.00 H new ATOM 55 N VAL A 12 -4.985 -4.326 -0.758 1.00 0.00 N ATOM 56 CA VAL A 12 -5.409 -4.369 -2.147 1.00 0.00 C ATOM 57 C VAL A 12 -5.066 -3.040 -2.823 1.00 0.00 C ATOM 58 O VAL A 12 -5.658 -2.686 -3.842 1.00 0.00 O ATOM 59 CB VAL A 12 -6.898 -4.716 -2.229 1.00 0.00 C ATOM 60 CG1 VAL A 12 -7.152 -6.153 -1.771 1.00 0.00 C ATOM 61 CG2 VAL A 12 -7.736 -3.725 -1.420 1.00 0.00 C ATOM 0 H VAL A 12 -5.152 -3.436 -0.288 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.876 -5.153 -2.685 1.00 0.00 H new ATOM 0 HB VAL A 12 -7.204 -4.639 -3.272 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -8.217 -6.374 -1.839 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.597 -6.841 -2.409 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.823 -6.269 -0.738 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -8.790 -3.994 -1.495 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.427 -3.755 -0.375 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.589 -2.719 -1.813 1.00 0.00 H new ATOM 71 N CYS A 13 -4.113 -2.340 -2.228 1.00 0.00 N ATOM 72 CA CYS A 13 -3.684 -1.057 -2.759 1.00 0.00 C ATOM 73 C CYS A 13 -3.221 -1.265 -4.202 1.00 0.00 C ATOM 74 O CYS A 13 -3.553 -0.474 -5.084 1.00 0.00 O ATOM 75 CB CYS A 13 -2.592 -0.424 -1.894 1.00 0.00 C ATOM 76 SG CYS A 13 -1.632 0.900 -2.718 1.00 0.00 S ATOM 0 H CYS A 13 -3.625 -2.636 -1.383 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.519 -0.356 -2.744 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.052 -0.014 -0.995 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.904 -1.206 -1.572 1.00 0.00 H new ATOM 81 N GLY A 14 -2.461 -2.333 -4.398 1.00 0.00 N ATOM 82 CA GLY A 14 -1.950 -2.655 -5.719 1.00 0.00 C ATOM 83 C GLY A 14 -0.545 -2.082 -5.917 1.00 0.00 C ATOM 84 O GLY A 14 0.093 -2.332 -6.939 1.00 0.00 O ATOM 0 H GLY A 14 -2.187 -2.986 -3.664 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.927 -3.737 -5.851 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.620 -2.255 -6.480 1.00 0.00 H new ATOM 88 N GLU A 15 -0.103 -1.324 -4.924 1.00 0.00 N ATOM 89 CA GLU A 15 1.215 -0.715 -4.976 1.00 0.00 C ATOM 90 C GLU A 15 2.031 -1.111 -3.745 1.00 0.00 C ATOM 91 O GLU A 15 1.490 -1.229 -2.647 1.00 0.00 O ATOM 92 CB GLU A 15 1.110 0.806 -5.099 1.00 0.00 C ATOM 93 CG GLU A 15 0.014 1.202 -6.089 1.00 0.00 C ATOM 94 CD GLU A 15 0.473 0.983 -7.533 1.00 0.00 C ATOM 95 OE1 GLU A 15 1.388 1.674 -8.004 1.00 0.00 O ATOM 96 OE2 GLU A 15 -0.156 0.054 -8.169 1.00 0.00 O ATOM 0 H GLU A 15 -0.635 -1.118 -4.078 1.00 0.00 H new ATOM 0 HA GLU A 15 1.731 -1.084 -5.863 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.896 1.239 -4.122 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.066 1.215 -5.427 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.884 0.615 -5.896 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.252 2.249 -5.943 1.00 0.00 H new ATOM 104 N THR A 16 3.323 -1.306 -3.968 1.00 0.00 N ATOM 105 CA THR A 16 4.220 -1.686 -2.891 1.00 0.00 C ATOM 106 C THR A 16 4.924 -0.453 -2.323 1.00 0.00 C ATOM 107 O THR A 16 4.777 0.648 -2.850 1.00 0.00 O ATOM 108 CB THR A 16 5.187 -2.742 -3.431 1.00 0.00 C ATOM 109 OG1 THR A 16 4.480 -3.339 -4.515 1.00 0.00 O ATOM 110 CG2 THR A 16 5.403 -3.896 -2.448 1.00 0.00 C ATOM 0 H THR A 16 3.770 -1.208 -4.880 1.00 0.00 H new ATOM 0 HA THR A 16 3.672 -2.122 -2.056 1.00 0.00 H new ATOM 0 HB THR A 16 6.145 -2.274 -3.658 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.036 -4.035 -4.924 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.097 -4.617 -2.880 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.816 -3.508 -1.517 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.450 -4.386 -2.247 1.00 0.00 H new ATOM 118 N CYS A 17 5.674 -0.679 -1.253 1.00 0.00 N ATOM 119 CA CYS A 17 6.401 0.401 -0.608 1.00 0.00 C ATOM 120 C CYS A 17 7.633 -0.193 0.079 1.00 0.00 C ATOM 121 O CYS A 17 7.663 -0.326 1.301 1.00 0.00 O ATOM 122 CB CYS A 17 5.516 1.171 0.375 1.00 0.00 C ATOM 123 SG CYS A 17 4.708 0.139 1.651 1.00 0.00 S ATOM 0 H CYS A 17 5.793 -1.594 -0.817 1.00 0.00 H new ATOM 0 HA CYS A 17 6.717 1.128 -1.356 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.122 1.929 0.871 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.745 1.698 -0.188 1.00 0.00 H new ATOM 128 N VAL A 18 8.619 -0.535 -0.738 1.00 0.00 N ATOM 129 CA VAL A 18 9.850 -1.110 -0.225 1.00 0.00 C ATOM 130 C VAL A 18 10.765 0.011 0.272 1.00 0.00 C ATOM 131 O VAL A 18 11.669 -0.229 1.071 1.00 0.00 O ATOM 132 CB VAL A 18 10.504 -1.986 -1.295 1.00 0.00 C ATOM 133 CG1 VAL A 18 11.565 -2.901 -0.682 1.00 0.00 C ATOM 134 CG2 VAL A 18 9.455 -2.797 -2.057 1.00 0.00 C ATOM 0 H VAL A 18 8.590 -0.425 -1.752 1.00 0.00 H new ATOM 0 HA VAL A 18 9.642 -1.759 0.625 1.00 0.00 H new ATOM 0 HB VAL A 18 11.001 -1.328 -2.008 1.00 0.00 H new ATOM 0 HG11 VAL A 18 12.014 -3.513 -1.464 1.00 0.00 H new ATOM 0 HG12 VAL A 18 12.337 -2.296 -0.207 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.101 -3.548 0.063 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.947 -3.411 -2.811 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.916 -3.440 -1.361 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.753 -2.119 -2.542 1.00 0.00 H new ATOM 144 N GLY A 19 10.498 1.211 -0.222 1.00 0.00 N ATOM 145 CA GLY A 19 11.286 2.370 0.161 1.00 0.00 C ATOM 146 C GLY A 19 10.541 3.224 1.189 1.00 0.00 C ATOM 147 O GLY A 19 11.106 4.160 1.751 1.00 0.00 O ATOM 0 H GLY A 19 9.747 1.406 -0.884 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.240 2.045 0.576 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.510 2.970 -0.721 1.00 0.00 H new ATOM 151 N GLY A 20 9.282 2.871 1.404 1.00 0.00 N ATOM 152 CA GLY A 20 8.453 3.592 2.354 1.00 0.00 C ATOM 153 C GLY A 20 7.617 4.663 1.649 1.00 0.00 C ATOM 154 O GLY A 20 7.171 5.621 2.279 1.00 0.00 O ATOM 0 H GLY A 20 8.816 2.094 0.936 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.795 2.894 2.871 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.083 4.058 3.112 1.00 0.00 H new ATOM 158 N THR A 21 7.430 4.464 0.353 1.00 0.00 N ATOM 159 CA THR A 21 6.656 5.400 -0.443 1.00 0.00 C ATOM 160 C THR A 21 5.653 4.650 -1.324 1.00 0.00 C ATOM 161 O THR A 21 5.990 4.219 -2.425 1.00 0.00 O ATOM 162 CB THR A 21 7.633 6.266 -1.239 1.00 0.00 C ATOM 163 OG1 THR A 21 6.813 7.281 -1.811 1.00 0.00 O ATOM 164 CG2 THR A 21 8.215 5.531 -2.450 1.00 0.00 C ATOM 0 H THR A 21 7.801 3.668 -0.166 1.00 0.00 H new ATOM 0 HA THR A 21 6.059 6.056 0.190 1.00 0.00 H new ATOM 0 HB THR A 21 8.444 6.590 -0.587 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.368 7.888 -2.343 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.902 6.190 -2.980 1.00 0.00 H new ATOM 0 HG22 THR A 21 8.751 4.643 -2.114 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.407 5.235 -3.119 1.00 0.00 H new ATOM 172 N CYS A 22 4.442 4.516 -0.803 1.00 0.00 N ATOM 173 CA CYS A 22 3.389 3.826 -1.528 1.00 0.00 C ATOM 174 C CYS A 22 3.457 4.251 -2.996 1.00 0.00 C ATOM 175 O CYS A 22 3.348 3.416 -3.893 1.00 0.00 O ATOM 176 CB CYS A 22 2.012 4.096 -0.919 1.00 0.00 C ATOM 177 SG CYS A 22 0.780 2.770 -1.187 1.00 0.00 S ATOM 0 H CYS A 22 4.167 4.873 0.112 1.00 0.00 H new ATOM 0 HA CYS A 22 3.541 2.749 -1.456 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.129 4.252 0.153 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.622 5.025 -1.336 1.00 0.00 H new ATOM 182 N ASN A 23 3.637 5.548 -3.195 1.00 0.00 N ATOM 183 CA ASN A 23 3.720 6.094 -4.539 1.00 0.00 C ATOM 184 C ASN A 23 2.308 6.325 -5.080 1.00 0.00 C ATOM 185 O ASN A 23 2.139 6.816 -6.195 1.00 0.00 O ATOM 186 CB ASN A 23 4.436 5.126 -5.483 1.00 0.00 C ATOM 187 CG ASN A 23 5.313 5.883 -6.483 1.00 0.00 C ATOM 188 OD1 ASN A 23 5.072 7.033 -6.813 1.00 0.00 O ATOM 189 ND2 ASN A 23 6.342 5.177 -6.944 1.00 0.00 N ATOM 0 H ASN A 23 3.728 6.237 -2.448 1.00 0.00 H new ATOM 0 HA ASN A 23 4.278 7.029 -4.489 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.050 4.436 -4.905 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.701 4.526 -6.020 1.00 0.00 H new ATOM 0 HD21 ASN A 23 6.987 5.594 -7.615 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.486 4.219 -6.626 1.00 0.00 H new ATOM 196 N THR A 24 1.330 5.960 -4.264 1.00 0.00 N ATOM 197 CA THR A 24 -0.062 6.121 -4.647 1.00 0.00 C ATOM 198 C THR A 24 -0.877 6.675 -3.476 1.00 0.00 C ATOM 199 O THR A 24 -0.615 6.344 -2.322 1.00 0.00 O ATOM 200 CB THR A 24 -0.572 4.772 -5.158 1.00 0.00 C ATOM 201 OG1 THR A 24 -1.856 5.068 -5.699 1.00 0.00 O ATOM 202 CG2 THR A 24 -0.864 3.790 -4.022 1.00 0.00 C ATOM 0 H THR A 24 1.474 5.554 -3.340 1.00 0.00 H new ATOM 0 HA THR A 24 -0.169 6.850 -5.450 1.00 0.00 H new ATOM 0 HB THR A 24 0.164 4.338 -5.834 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.258 4.248 -6.055 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.223 2.849 -4.438 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.048 3.611 -3.453 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.625 4.210 -3.365 1.00 0.00 H new ATOM 210 N PRO A 25 -1.875 7.532 -3.825 1.00 0.00 N ATOM 211 CA PRO A 25 -2.729 8.135 -2.816 1.00 0.00 C ATOM 212 C PRO A 25 -3.741 7.121 -2.276 1.00 0.00 C ATOM 213 O PRO A 25 -3.784 5.980 -2.733 1.00 0.00 O ATOM 214 CB PRO A 25 -3.386 9.316 -3.511 1.00 0.00 C ATOM 215 CG PRO A 25 -3.236 9.057 -5.002 1.00 0.00 C ATOM 216 CD PRO A 25 -2.214 7.947 -5.183 1.00 0.00 C ATOM 0 HA PRO A 25 -2.174 8.465 -1.938 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -4.437 9.398 -3.232 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -2.907 10.253 -3.227 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -4.193 8.769 -5.437 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -2.911 9.962 -5.516 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -2.627 7.119 -5.759 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -1.334 8.302 -5.720 1.00 0.00 H new ATOM 224 N GLY A 26 -4.529 7.575 -1.313 1.00 0.00 N ATOM 225 CA GLY A 26 -5.537 6.721 -0.707 1.00 0.00 C ATOM 226 C GLY A 26 -4.981 5.322 -0.439 1.00 0.00 C ATOM 227 O GLY A 26 -5.649 4.323 -0.706 1.00 0.00 O ATOM 0 H GLY A 26 -4.490 8.522 -0.937 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.881 7.165 0.227 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.403 6.652 -1.365 1.00 0.00 H new ATOM 231 N CYS A 27 -3.765 5.293 0.085 1.00 0.00 N ATOM 232 CA CYS A 27 -3.112 4.032 0.392 1.00 0.00 C ATOM 233 C CYS A 27 -2.635 4.078 1.845 1.00 0.00 C ATOM 234 O CYS A 27 -2.785 5.096 2.519 1.00 0.00 O ATOM 235 CB CYS A 27 -1.963 3.738 -0.577 1.00 0.00 C ATOM 236 SG CYS A 27 -0.299 3.736 0.184 1.00 0.00 S ATOM 0 H CYS A 27 -3.214 6.123 0.305 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.822 3.214 0.270 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.136 2.767 -1.040 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.981 4.480 -1.376 1.00 0.00 H new ATOM 241 N THR A 28 -2.069 2.964 2.285 1.00 0.00 N ATOM 242 CA THR A 28 -1.569 2.865 3.646 1.00 0.00 C ATOM 243 C THR A 28 -0.356 1.934 3.702 1.00 0.00 C ATOM 244 O THR A 28 -0.451 0.814 4.199 1.00 0.00 O ATOM 245 CB THR A 28 -2.724 2.414 4.542 1.00 0.00 C ATOM 246 OG1 THR A 28 -3.336 3.630 4.960 1.00 0.00 O ATOM 247 CG2 THR A 28 -2.238 1.774 5.845 1.00 0.00 C ATOM 0 H THR A 28 -1.945 2.122 1.723 1.00 0.00 H new ATOM 0 HA THR A 28 -1.215 3.830 4.009 1.00 0.00 H new ATOM 0 HB THR A 28 -3.348 1.704 3.999 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.258 4.298 4.247 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.097 1.472 6.444 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.629 0.899 5.616 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.641 2.495 6.404 1.00 0.00 H new ATOM 255 N CYS A 29 0.757 2.434 3.186 1.00 0.00 N ATOM 256 CA CYS A 29 1.987 1.662 3.170 1.00 0.00 C ATOM 257 C CYS A 29 2.085 0.888 4.487 1.00 0.00 C ATOM 258 O CYS A 29 2.206 1.485 5.555 1.00 0.00 O ATOM 259 CB CYS A 29 3.211 2.550 2.939 1.00 0.00 C ATOM 260 SG CYS A 29 4.821 1.690 3.071 1.00 0.00 S ATOM 0 H CYS A 29 0.832 3.365 2.776 1.00 0.00 H new ATOM 0 HA CYS A 29 1.967 0.960 2.336 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.135 2.998 1.948 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.191 3.366 3.661 1.00 0.00 H new ATOM 265 N SER A 30 2.029 -0.431 4.366 1.00 0.00 N ATOM 266 CA SER A 30 2.108 -1.292 5.533 1.00 0.00 C ATOM 267 C SER A 30 3.292 -2.252 5.395 1.00 0.00 C ATOM 268 O SER A 30 3.672 -2.919 6.357 1.00 0.00 O ATOM 269 CB SER A 30 0.810 -2.076 5.729 1.00 0.00 C ATOM 270 OG SER A 30 0.954 -3.116 6.693 1.00 0.00 O ATOM 0 H SER A 30 1.930 -0.923 3.478 1.00 0.00 H new ATOM 0 HA SER A 30 2.257 -0.664 6.411 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.020 -1.395 6.046 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.498 -2.505 4.777 1.00 0.00 H new ATOM 0 HG SER A 30 1.900 -3.215 6.929 1.00 0.00 H new ATOM 276 N TRP A 31 3.842 -2.294 4.190 1.00 0.00 N ATOM 277 CA TRP A 31 4.974 -3.161 3.913 1.00 0.00 C ATOM 278 C TRP A 31 4.523 -4.608 4.119 1.00 0.00 C ATOM 279 O TRP A 31 3.844 -4.916 5.097 1.00 0.00 O ATOM 280 CB TRP A 31 6.180 -2.782 4.776 1.00 0.00 C ATOM 281 CG TRP A 31 7.459 -2.522 3.978 1.00 0.00 C ATOM 282 CD1 TRP A 31 7.987 -1.342 3.626 1.00 0.00 C ATOM 283 CD2 TRP A 31 8.356 -3.519 3.444 1.00 0.00 C ATOM 284 NE1 TRP A 31 9.155 -1.504 2.907 1.00 0.00 N ATOM 285 CE2 TRP A 31 9.385 -2.871 2.793 1.00 0.00 C ATOM 286 CE3 TRP A 31 8.299 -4.923 3.508 1.00 0.00 C ATOM 287 CZ2 TRP A 31 10.435 -3.544 2.157 1.00 0.00 C ATOM 288 CZ3 TRP A 31 9.356 -5.581 2.867 1.00 0.00 C ATOM 289 CH2 TRP A 31 10.399 -4.943 2.208 1.00 0.00 C ATOM 0 H TRP A 31 3.524 -1.741 3.394 1.00 0.00 H new ATOM 0 HA TRP A 31 5.306 -3.043 2.882 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.936 -1.889 5.352 1.00 0.00 H new ATOM 0 HB3 TRP A 31 6.367 -3.582 5.492 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.554 -0.384 3.873 1.00 0.00 H new ATOM 0 HE1 TRP A 31 9.741 -0.759 2.529 1.00 0.00 H new ATOM 0 HE3 TRP A 31 7.503 -5.452 4.012 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 11.230 -3.013 1.654 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 9.360 -6.661 2.886 1.00 0.00 H new ATOM 0 HH2 TRP A 31 11.179 -5.523 1.737 1.00 0.00 H new ATOM 300 N PRO A 32 4.929 -5.480 3.157 1.00 0.00 N ATOM 301 CA PRO A 32 5.731 -5.031 2.032 1.00 0.00 C ATOM 302 C PRO A 32 4.878 -4.262 1.022 1.00 0.00 C ATOM 303 O PRO A 32 5.398 -3.463 0.245 1.00 0.00 O ATOM 304 CB PRO A 32 6.338 -6.299 1.452 1.00 0.00 C ATOM 305 CG PRO A 32 5.490 -7.445 1.980 1.00 0.00 C ATOM 306 CD PRO A 32 4.636 -6.909 3.116 1.00 0.00 C ATOM 0 HA PRO A 32 6.511 -4.328 2.325 1.00 0.00 H new ATOM 0 HB2 PRO A 32 6.327 -6.275 0.362 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.378 -6.410 1.758 1.00 0.00 H new ATOM 0 HG2 PRO A 32 4.860 -7.850 1.188 1.00 0.00 H new ATOM 0 HG3 PRO A 32 6.124 -8.259 2.331 1.00 0.00 H new ATOM 0 HD2 PRO A 32 3.577 -7.091 2.935 1.00 0.00 H new ATOM 0 HD3 PRO A 32 4.886 -7.392 4.061 1.00 0.00 H new ATOM 314 N VAL A 33 3.580 -4.527 1.068 1.00 0.00 N ATOM 315 CA VAL A 33 2.650 -3.869 0.167 1.00 0.00 C ATOM 316 C VAL A 33 1.775 -2.898 0.964 1.00 0.00 C ATOM 317 O VAL A 33 1.487 -3.136 2.136 1.00 0.00 O ATOM 318 CB VAL A 33 1.836 -4.913 -0.601 1.00 0.00 C ATOM 319 CG1 VAL A 33 1.342 -4.351 -1.934 1.00 0.00 C ATOM 320 CG2 VAL A 33 2.648 -6.193 -0.812 1.00 0.00 C ATOM 0 H VAL A 33 3.151 -5.188 1.715 1.00 0.00 H new ATOM 0 HA VAL A 33 3.190 -3.285 -0.578 1.00 0.00 H new ATOM 0 HB VAL A 33 0.962 -5.165 -0.000 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.767 -5.113 -2.459 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.710 -3.482 -1.751 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.196 -4.057 -2.544 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.047 -6.919 -1.360 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.548 -5.963 -1.382 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.928 -6.610 0.155 1.00 0.00 H new ATOM 330 N CYS A 34 1.379 -1.825 0.295 1.00 0.00 N ATOM 331 CA CYS A 34 0.544 -0.817 0.926 1.00 0.00 C ATOM 332 C CYS A 34 -0.900 -1.326 0.936 1.00 0.00 C ATOM 333 O CYS A 34 -1.235 -2.265 0.216 1.00 0.00 O ATOM 334 CB CYS A 34 0.666 0.538 0.226 1.00 0.00 C ATOM 335 SG CYS A 34 -0.171 0.641 -1.397 1.00 0.00 S ATOM 0 H CYS A 34 1.621 -1.632 -0.677 1.00 0.00 H new ATOM 0 HA CYS A 34 0.878 -0.654 1.951 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.256 1.307 0.880 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.723 0.767 0.089 1.00 0.00 H new ATOM 340 N THR A 35 -1.714 -0.684 1.760 1.00 0.00 N ATOM 341 CA THR A 35 -3.113 -1.059 1.872 1.00 0.00 C ATOM 342 C THR A 35 -4.014 0.144 1.591 1.00 0.00 C ATOM 343 O THR A 35 -3.526 1.225 1.259 1.00 0.00 O ATOM 344 CB THR A 35 -3.329 -1.668 3.261 1.00 0.00 C ATOM 345 OG1 THR A 35 -2.964 -0.623 4.158 1.00 0.00 O ATOM 346 CG2 THR A 35 -2.334 -2.789 3.569 1.00 0.00 C ATOM 0 H THR A 35 -1.432 0.094 2.357 1.00 0.00 H new ATOM 0 HA THR A 35 -3.382 -1.807 1.126 1.00 0.00 H new ATOM 0 HB THR A 35 -4.345 -2.055 3.335 1.00 0.00 H new ATOM 0 HG1 THR A 35 -3.075 -0.931 5.082 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.530 -3.186 4.565 1.00 0.00 H new ATOM 0 HG22 THR A 35 -2.443 -3.585 2.833 1.00 0.00 H new ATOM 0 HG23 THR A 35 -1.318 -2.395 3.529 1.00 0.00 H new ATOM 354 N ARG A 36 -5.311 -0.081 1.732 1.00 0.00 N ATOM 355 CA ARG A 36 -6.284 0.972 1.497 1.00 0.00 C ATOM 356 C ARG A 36 -7.221 1.108 2.699 1.00 0.00 C ATOM 357 O ARG A 36 -8.201 0.373 2.813 1.00 0.00 O ATOM 358 CB ARG A 36 -7.114 0.686 0.243 1.00 0.00 C ATOM 359 CG ARG A 36 -7.321 1.959 -0.579 1.00 0.00 C ATOM 360 CD ARG A 36 -8.524 1.818 -1.514 1.00 0.00 C ATOM 361 NE ARG A 36 -9.778 1.805 -0.727 1.00 0.00 N ATOM 362 CZ ARG A 36 -10.336 2.895 -0.184 1.00 0.00 C ATOM 363 NH1 ARG A 36 -9.755 4.093 -0.341 1.00 0.00 N ATOM 364 NH2 ARG A 36 -11.474 2.789 0.514 1.00 0.00 N ATOM 0 H ARG A 36 -5.712 -0.978 2.006 1.00 0.00 H new ATOM 0 HA ARG A 36 -5.735 1.903 1.352 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -6.613 -0.067 -0.366 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -8.081 0.272 0.529 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -7.472 2.807 0.089 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -6.425 2.169 -1.163 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -8.540 2.643 -2.226 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -8.439 0.899 -2.093 1.00 0.00 H new ATOM 0 HE ARG A 36 -10.247 0.909 -0.590 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -8.889 4.174 -0.874 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -10.179 4.924 0.072 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -11.917 1.878 0.633 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -11.898 3.620 0.927 1.00 0.00 H new TER 378 ARG A 36