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 Set 1.1: A 8 ASN : amide:sc= -1.43 K(o=-1.7,f=-2.4) USER MOD Set 1.2: A 28 THR OG1 : rot 100:sc= -0.314 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -10:sc= 0.843 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= -1.8! USER MOD Single : A 30 SER OG : rot -33:sc= 0.0861 USER MOD Single : A 35 THR OG1 : rot -71:sc= -0.415 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 8 -6.123 1.383 3.926 1.00 0.00 N ATOM 2 CA ASN A 8 -6.040 1.249 5.370 1.00 0.00 C ATOM 3 C ASN A 8 -7.102 0.255 5.848 1.00 0.00 C ATOM 4 O ASN A 8 -7.812 0.519 6.816 1.00 0.00 O ATOM 5 CB ASN A 8 -6.299 2.587 6.064 1.00 0.00 C ATOM 6 CG ASN A 8 -5.323 2.803 7.222 1.00 0.00 C ATOM 7 OD1 ASN A 8 -5.008 1.899 7.978 1.00 0.00 O ATOM 8 ND2 ASN A 8 -4.864 4.047 7.318 1.00 0.00 N ATOM 0 HA ASN A 8 -5.037 0.902 5.619 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -6.200 3.399 5.344 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.323 2.615 6.437 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -4.207 4.292 8.058 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.169 4.756 6.651 1.00 0.00 H new ATOM 15 N GLY A 9 -7.177 -0.865 5.145 1.00 0.00 N ATOM 16 CA GLY A 9 -8.140 -1.899 5.485 1.00 0.00 C ATOM 17 C GLY A 9 -7.604 -3.287 5.126 1.00 0.00 C ATOM 18 O GLY A 9 -7.452 -4.142 5.998 1.00 0.00 O ATOM 0 H GLY A 9 -6.587 -1.080 4.341 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.364 -1.856 6.551 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.075 -1.718 4.955 1.00 0.00 H new ATOM 22 N LEU A 10 -7.331 -3.467 3.842 1.00 0.00 N ATOM 23 CA LEU A 10 -6.816 -4.736 3.358 1.00 0.00 C ATOM 24 C LEU A 10 -5.772 -4.477 2.271 1.00 0.00 C ATOM 25 O LEU A 10 -5.736 -3.396 1.685 1.00 0.00 O ATOM 26 CB LEU A 10 -7.962 -5.644 2.906 1.00 0.00 C ATOM 27 CG LEU A 10 -8.692 -6.405 4.014 1.00 0.00 C ATOM 28 CD1 LEU A 10 -9.932 -7.115 3.466 1.00 0.00 C ATOM 29 CD2 LEU A 10 -7.746 -7.372 4.730 1.00 0.00 C ATOM 0 H LEU A 10 -7.457 -2.755 3.122 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.313 -5.273 4.162 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.690 -5.036 2.369 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.566 -6.369 2.195 1.00 0.00 H new ATOM 0 HG LEU A 10 -9.036 -5.684 4.755 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -10.433 -7.648 4.274 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -10.614 -6.379 3.040 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -9.634 -7.824 2.693 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -8.290 -7.900 5.513 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.351 -8.092 4.013 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.922 -6.813 5.174 1.00 0.00 H new ATOM 41 N PRO A 11 -4.925 -5.513 2.026 1.00 0.00 N ATOM 42 CA PRO A 11 -3.884 -5.407 1.019 1.00 0.00 C ATOM 43 C PRO A 11 -4.471 -5.509 -0.390 1.00 0.00 C ATOM 44 O PRO A 11 -4.270 -6.507 -1.080 1.00 0.00 O ATOM 45 CB PRO A 11 -2.911 -6.530 1.339 1.00 0.00 C ATOM 46 CG PRO A 11 -3.675 -7.505 2.220 1.00 0.00 C ATOM 47 CD PRO A 11 -4.939 -6.808 2.699 1.00 0.00 C ATOM 0 HA PRO A 11 -3.378 -4.442 1.038 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.563 -7.017 0.428 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -2.029 -6.148 1.853 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -3.925 -8.408 1.663 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.064 -7.813 3.068 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.830 -7.380 2.439 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -4.941 -6.691 3.783 1.00 0.00 H new ATOM 55 N VAL A 12 -5.184 -4.462 -0.776 1.00 0.00 N ATOM 56 CA VAL A 12 -5.802 -4.421 -2.091 1.00 0.00 C ATOM 57 C VAL A 12 -5.404 -3.123 -2.797 1.00 0.00 C ATOM 58 O VAL A 12 -6.034 -2.726 -3.776 1.00 0.00 O ATOM 59 CB VAL A 12 -7.318 -4.590 -1.963 1.00 0.00 C ATOM 60 CG1 VAL A 12 -7.663 -5.848 -1.163 1.00 0.00 C ATOM 61 CG2 VAL A 12 -7.957 -3.349 -1.337 1.00 0.00 C ATOM 0 H VAL A 12 -5.348 -3.635 -0.202 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.446 -5.248 -2.705 1.00 0.00 H new ATOM 0 HB VAL A 12 -7.728 -4.708 -2.966 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -8.746 -5.945 -1.087 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -7.255 -6.724 -1.668 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -7.234 -5.773 -0.164 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -9.034 -3.495 -1.257 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.539 -3.186 -0.344 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.754 -2.480 -1.963 1.00 0.00 H new ATOM 71 N CYS A 13 -4.360 -2.498 -2.271 1.00 0.00 N ATOM 72 CA CYS A 13 -3.870 -1.254 -2.840 1.00 0.00 C ATOM 73 C CYS A 13 -3.375 -1.535 -4.260 1.00 0.00 C ATOM 74 O CYS A 13 -3.687 -0.792 -5.189 1.00 0.00 O ATOM 75 CB CYS A 13 -2.781 -0.625 -1.969 1.00 0.00 C ATOM 76 SG CYS A 13 -3.138 1.077 -1.401 1.00 0.00 S ATOM 0 H CYS A 13 -3.841 -2.830 -1.458 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.680 -0.525 -2.878 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.623 -1.258 -1.096 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.847 -0.617 -2.530 1.00 0.00 H new ATOM 81 N GLY A 14 -2.610 -2.610 -4.383 1.00 0.00 N ATOM 82 CA GLY A 14 -2.069 -2.999 -5.673 1.00 0.00 C ATOM 83 C GLY A 14 -0.676 -2.403 -5.885 1.00 0.00 C ATOM 84 O GLY A 14 -0.010 -2.708 -6.874 1.00 0.00 O ATOM 0 H GLY A 14 -2.352 -3.223 -3.610 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.017 -4.086 -5.737 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.736 -2.665 -6.467 1.00 0.00 H new ATOM 88 N GLU A 15 -0.275 -1.564 -4.942 1.00 0.00 N ATOM 89 CA GLU A 15 1.026 -0.923 -5.012 1.00 0.00 C ATOM 90 C GLU A 15 1.898 -1.360 -3.833 1.00 0.00 C ATOM 91 O GLU A 15 1.398 -1.927 -2.863 1.00 0.00 O ATOM 92 CB GLU A 15 0.886 0.600 -5.054 1.00 0.00 C ATOM 93 CG GLU A 15 2.186 1.258 -5.521 1.00 0.00 C ATOM 94 CD GLU A 15 2.713 0.590 -6.792 1.00 0.00 C ATOM 95 OE1 GLU A 15 2.124 0.757 -7.870 1.00 0.00 O ATOM 96 OE2 GLU A 15 3.776 -0.124 -6.633 1.00 0.00 O ATOM 0 H GLU A 15 -0.830 -1.313 -4.124 1.00 0.00 H new ATOM 0 HA GLU A 15 1.513 -1.236 -5.935 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.073 0.876 -5.726 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.621 0.972 -4.064 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.015 2.318 -5.707 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.936 1.190 -4.733 1.00 0.00 H new ATOM 104 N THR A 16 3.188 -1.080 -3.957 1.00 0.00 N ATOM 105 CA THR A 16 4.135 -1.439 -2.914 1.00 0.00 C ATOM 106 C THR A 16 4.802 -0.184 -2.347 1.00 0.00 C ATOM 107 O THR A 16 4.590 0.918 -2.850 1.00 0.00 O ATOM 108 CB THR A 16 5.128 -2.442 -3.502 1.00 0.00 C ATOM 109 OG1 THR A 16 4.399 -3.083 -4.546 1.00 0.00 O ATOM 110 CG2 THR A 16 5.460 -3.576 -2.529 1.00 0.00 C ATOM 0 H THR A 16 3.599 -0.609 -4.763 1.00 0.00 H new ATOM 0 HA THR A 16 3.634 -1.913 -2.070 1.00 0.00 H new ATOM 0 HB THR A 16 6.045 -1.923 -3.782 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.970 -3.749 -4.983 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.169 -4.260 -2.996 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.900 -3.160 -1.622 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.548 -4.116 -2.275 1.00 0.00 H new ATOM 118 N CYS A 17 5.595 -0.394 -1.307 1.00 0.00 N ATOM 119 CA CYS A 17 6.294 0.706 -0.665 1.00 0.00 C ATOM 120 C CYS A 17 7.555 0.151 0.001 1.00 0.00 C ATOM 121 O CYS A 17 7.622 0.055 1.225 1.00 0.00 O ATOM 122 CB CYS A 17 5.398 1.442 0.333 1.00 0.00 C ATOM 123 SG CYS A 17 4.551 0.362 1.545 1.00 0.00 S ATOM 0 H CYS A 17 5.769 -1.310 -0.893 1.00 0.00 H new ATOM 0 HA CYS A 17 6.575 1.447 -1.414 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.003 2.169 0.875 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.645 2.003 -0.221 1.00 0.00 H new ATOM 128 N VAL A 18 8.521 -0.200 -0.834 1.00 0.00 N ATOM 129 CA VAL A 18 9.775 -0.743 -0.341 1.00 0.00 C ATOM 130 C VAL A 18 10.647 0.397 0.189 1.00 0.00 C ATOM 131 O VAL A 18 11.507 0.181 1.041 1.00 0.00 O ATOM 132 CB VAL A 18 10.460 -1.558 -1.440 1.00 0.00 C ATOM 133 CG1 VAL A 18 11.519 -2.493 -0.851 1.00 0.00 C ATOM 134 CG2 VAL A 18 9.435 -2.341 -2.263 1.00 0.00 C ATOM 0 H VAL A 18 8.461 -0.119 -1.849 1.00 0.00 H new ATOM 0 HA VAL A 18 9.595 -1.427 0.489 1.00 0.00 H new ATOM 0 HB VAL A 18 10.964 -0.860 -2.109 1.00 0.00 H new ATOM 0 HG11 VAL A 18 11.990 -3.060 -1.654 1.00 0.00 H new ATOM 0 HG12 VAL A 18 12.275 -1.905 -0.330 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.047 -3.181 -0.149 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.949 -2.911 -3.037 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.890 -3.023 -1.611 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.735 -1.647 -2.728 1.00 0.00 H new ATOM 144 N GLY A 19 10.394 1.586 -0.338 1.00 0.00 N ATOM 145 CA GLY A 19 11.146 2.761 0.072 1.00 0.00 C ATOM 146 C GLY A 19 10.483 3.445 1.269 1.00 0.00 C ATOM 147 O GLY A 19 11.077 4.323 1.894 1.00 0.00 O ATOM 0 H GLY A 19 9.680 1.761 -1.045 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.165 2.473 0.331 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.215 3.462 -0.760 1.00 0.00 H new ATOM 151 N GLY A 20 9.262 3.017 1.553 1.00 0.00 N ATOM 152 CA GLY A 20 8.512 3.578 2.664 1.00 0.00 C ATOM 153 C GLY A 20 7.553 4.670 2.185 1.00 0.00 C ATOM 154 O GLY A 20 7.139 5.524 2.966 1.00 0.00 O ATOM 0 H GLY A 20 8.773 2.288 1.033 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.949 2.789 3.163 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.201 3.992 3.400 1.00 0.00 H new ATOM 158 N THR A 21 7.228 4.605 0.902 1.00 0.00 N ATOM 159 CA THR A 21 6.326 5.576 0.308 1.00 0.00 C ATOM 160 C THR A 21 5.689 5.007 -0.962 1.00 0.00 C ATOM 161 O THR A 21 6.289 5.051 -2.034 1.00 0.00 O ATOM 162 CB THR A 21 7.111 6.866 0.068 1.00 0.00 C ATOM 163 OG1 THR A 21 7.270 7.424 1.370 1.00 0.00 O ATOM 164 CG2 THR A 21 6.297 7.916 -0.690 1.00 0.00 C ATOM 0 H THR A 21 7.574 3.894 0.257 1.00 0.00 H new ATOM 0 HA THR A 21 5.495 5.803 0.976 1.00 0.00 H new ATOM 0 HB THR A 21 8.019 6.638 -0.491 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.715 6.929 2.008 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.902 8.811 -0.833 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.003 7.517 -1.661 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.405 8.169 -0.117 1.00 0.00 H new ATOM 172 N CYS A 22 4.483 4.486 -0.797 1.00 0.00 N ATOM 173 CA CYS A 22 3.758 3.908 -1.917 1.00 0.00 C ATOM 174 C CYS A 22 3.820 4.891 -3.087 1.00 0.00 C ATOM 175 O CYS A 22 4.173 6.056 -2.907 1.00 0.00 O ATOM 176 CB CYS A 22 2.316 3.561 -1.539 1.00 0.00 C ATOM 177 SG CYS A 22 1.356 4.945 -0.824 1.00 0.00 S ATOM 0 H CYS A 22 3.989 4.452 0.095 1.00 0.00 H new ATOM 0 HA CYS A 22 4.224 2.967 -2.209 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.799 3.200 -2.428 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.331 2.739 -0.823 1.00 0.00 H new ATOM 182 N ASN A 23 3.474 4.386 -4.262 1.00 0.00 N ATOM 183 CA ASN A 23 3.486 5.205 -5.462 1.00 0.00 C ATOM 184 C ASN A 23 2.072 5.722 -5.736 1.00 0.00 C ATOM 185 O ASN A 23 1.850 6.450 -6.703 1.00 0.00 O ATOM 186 CB ASN A 23 3.937 4.394 -6.679 1.00 0.00 C ATOM 187 CG ASN A 23 5.154 5.035 -7.346 1.00 0.00 C ATOM 188 OD1 ASN A 23 5.093 5.541 -8.454 1.00 0.00 O ATOM 189 ND2 ASN A 23 6.262 4.989 -6.610 1.00 0.00 N ATOM 0 H ASN A 23 3.183 3.419 -4.409 1.00 0.00 H new ATOM 0 HA ASN A 23 4.181 6.029 -5.300 1.00 0.00 H new ATOM 0 HB2 ASN A 23 4.180 3.377 -6.372 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.120 4.324 -7.397 1.00 0.00 H new ATOM 0 HD21 ASN A 23 7.128 5.393 -6.967 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.245 4.550 -5.689 1.00 0.00 H new ATOM 196 N THR A 24 1.153 5.323 -4.870 1.00 0.00 N ATOM 197 CA THR A 24 -0.234 5.738 -5.007 1.00 0.00 C ATOM 198 C THR A 24 -0.665 6.566 -3.794 1.00 0.00 C ATOM 199 O THR A 24 -0.193 6.337 -2.682 1.00 0.00 O ATOM 200 CB THR A 24 -1.083 4.483 -5.217 1.00 0.00 C ATOM 201 OG1 THR A 24 -2.417 4.976 -5.301 1.00 0.00 O ATOM 202 CG2 THR A 24 -1.099 3.573 -3.988 1.00 0.00 C ATOM 0 H THR A 24 1.340 4.717 -4.071 1.00 0.00 H new ATOM 0 HA THR A 24 -0.369 6.389 -5.871 1.00 0.00 H new ATOM 0 HB THR A 24 -0.702 3.928 -6.074 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.034 4.227 -5.439 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.716 2.698 -4.191 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.082 3.255 -3.758 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.510 4.117 -3.138 1.00 0.00 H new ATOM 210 N PRO A 25 -1.580 7.536 -4.058 1.00 0.00 N ATOM 211 CA PRO A 25 -2.081 8.400 -3.002 1.00 0.00 C ATOM 212 C PRO A 25 -3.076 7.655 -2.110 1.00 0.00 C ATOM 213 O PRO A 25 -3.431 6.511 -2.390 1.00 0.00 O ATOM 214 CB PRO A 25 -2.703 9.584 -3.724 1.00 0.00 C ATOM 215 CG PRO A 25 -2.942 9.124 -5.152 1.00 0.00 C ATOM 216 CD PRO A 25 -2.163 7.836 -5.364 1.00 0.00 C ATOM 0 HA PRO A 25 -1.296 8.732 -2.323 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -3.637 9.884 -3.249 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -2.040 10.449 -3.698 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -4.005 8.960 -5.327 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -2.616 9.888 -5.858 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -2.815 7.030 -5.701 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -1.391 7.961 -6.123 1.00 0.00 H new ATOM 224 N GLY A 26 -3.498 8.334 -1.053 1.00 0.00 N ATOM 225 CA GLY A 26 -4.445 7.750 -0.117 1.00 0.00 C ATOM 226 C GLY A 26 -4.181 6.254 0.067 1.00 0.00 C ATOM 227 O GLY A 26 -5.094 5.440 -0.061 1.00 0.00 O ATOM 0 H GLY A 26 -3.202 9.283 -0.824 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -4.371 8.257 0.845 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -5.462 7.902 -0.480 1.00 0.00 H new ATOM 231 N CYS A 27 -2.930 5.938 0.366 1.00 0.00 N ATOM 232 CA CYS A 27 -2.536 4.555 0.570 1.00 0.00 C ATOM 233 C CYS A 27 -2.090 4.391 2.024 1.00 0.00 C ATOM 234 O CYS A 27 -1.804 5.376 2.704 1.00 0.00 O ATOM 235 CB CYS A 27 -1.446 4.127 -0.414 1.00 0.00 C ATOM 236 SG CYS A 27 0.193 3.821 0.343 1.00 0.00 S ATOM 0 H CYS A 27 -2.176 6.616 0.472 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.385 3.900 0.377 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.771 3.219 -0.923 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.340 4.899 -1.176 1.00 0.00 H new ATOM 241 N THR A 28 -2.043 3.141 2.458 1.00 0.00 N ATOM 242 CA THR A 28 -1.636 2.836 3.820 1.00 0.00 C ATOM 243 C THR A 28 -0.410 1.922 3.817 1.00 0.00 C ATOM 244 O THR A 28 -0.497 0.758 4.207 1.00 0.00 O ATOM 245 CB THR A 28 -2.840 2.235 4.549 1.00 0.00 C ATOM 246 OG1 THR A 28 -3.699 3.349 4.777 1.00 0.00 O ATOM 247 CG2 THR A 28 -2.487 1.743 5.954 1.00 0.00 C ATOM 0 H THR A 28 -2.280 2.327 1.891 1.00 0.00 H new ATOM 0 HA THR A 28 -1.330 3.736 4.353 1.00 0.00 H new ATOM 0 HB THR A 28 -3.242 1.407 3.965 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.409 3.358 4.102 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.376 1.326 6.428 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.717 0.975 5.888 1.00 0.00 H new ATOM 0 HG23 THR A 28 -2.116 2.577 6.549 1.00 0.00 H new ATOM 255 N CYS A 29 0.705 2.483 3.374 1.00 0.00 N ATOM 256 CA CYS A 29 1.949 1.733 3.316 1.00 0.00 C ATOM 257 C CYS A 29 2.058 0.884 4.584 1.00 0.00 C ATOM 258 O CYS A 29 2.154 1.420 5.688 1.00 0.00 O ATOM 259 CB CYS A 29 3.158 2.654 3.141 1.00 0.00 C ATOM 260 SG CYS A 29 4.773 1.797 3.076 1.00 0.00 S ATOM 0 H CYS A 29 0.774 3.448 3.052 1.00 0.00 H new ATOM 0 HA CYS A 29 1.942 1.081 2.442 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.030 3.228 2.223 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.175 3.369 3.964 1.00 0.00 H new ATOM 265 N SER A 30 2.038 -0.425 4.385 1.00 0.00 N ATOM 266 CA SER A 30 2.134 -1.354 5.499 1.00 0.00 C ATOM 267 C SER A 30 3.362 -2.249 5.331 1.00 0.00 C ATOM 268 O SER A 30 3.781 -2.919 6.273 1.00 0.00 O ATOM 269 CB SER A 30 0.868 -2.205 5.616 1.00 0.00 C ATOM 270 OG SER A 30 0.870 -3.005 6.795 1.00 0.00 O ATOM 0 H SER A 30 1.957 -0.865 3.469 1.00 0.00 H new ATOM 0 HA SER A 30 2.238 -0.777 6.418 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.007 -1.555 5.621 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.782 -2.849 4.741 1.00 0.00 H new ATOM 0 HG SER A 30 1.788 -3.274 7.006 1.00 0.00 H new ATOM 276 N TRP A 31 3.906 -2.232 4.123 1.00 0.00 N ATOM 277 CA TRP A 31 5.079 -3.034 3.818 1.00 0.00 C ATOM 278 C TRP A 31 4.705 -4.507 4.001 1.00 0.00 C ATOM 279 O TRP A 31 4.057 -4.869 4.982 1.00 0.00 O ATOM 280 CB TRP A 31 6.272 -2.610 4.677 1.00 0.00 C ATOM 281 CG TRP A 31 7.533 -2.285 3.874 1.00 0.00 C ATOM 282 CD1 TRP A 31 8.009 -1.078 3.537 1.00 0.00 C ATOM 283 CD2 TRP A 31 8.465 -3.235 3.316 1.00 0.00 C ATOM 284 NE1 TRP A 31 9.175 -1.180 2.807 1.00 0.00 N ATOM 285 CE2 TRP A 31 9.461 -2.533 2.668 1.00 0.00 C ATOM 286 CE3 TRP A 31 8.467 -4.640 3.358 1.00 0.00 C ATOM 287 CZ2 TRP A 31 10.533 -3.152 2.013 1.00 0.00 C ATOM 288 CZ3 TRP A 31 9.545 -5.243 2.698 1.00 0.00 C ATOM 289 CH2 TRP A 31 10.555 -4.551 2.041 1.00 0.00 C ATOM 0 H TRP A 31 3.556 -1.675 3.343 1.00 0.00 H new ATOM 0 HA TRP A 31 5.394 -2.880 2.786 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.992 -1.735 5.263 1.00 0.00 H new ATOM 0 HB3 TRP A 31 6.499 -3.408 5.384 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.539 -0.143 3.804 1.00 0.00 H new ATOM 0 HE1 TRP A 31 9.726 -0.405 2.437 1.00 0.00 H new ATOM 0 HE3 TRP A 31 7.698 -5.209 3.859 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 11.301 -2.581 1.513 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 9.595 -6.322 2.700 1.00 0.00 H new ATOM 0 HH2 TRP A 31 11.354 -5.091 1.554 1.00 0.00 H new ATOM 300 N PRO A 32 5.141 -5.337 3.017 1.00 0.00 N ATOM 301 CA PRO A 32 5.903 -4.827 1.890 1.00 0.00 C ATOM 302 C PRO A 32 4.997 -4.081 0.908 1.00 0.00 C ATOM 303 O PRO A 32 5.470 -3.264 0.119 1.00 0.00 O ATOM 304 CB PRO A 32 6.565 -6.049 1.276 1.00 0.00 C ATOM 305 CG PRO A 32 5.785 -7.249 1.792 1.00 0.00 C ATOM 306 CD PRO A 32 4.920 -6.779 2.950 1.00 0.00 C ATOM 0 HA PRO A 32 6.652 -4.093 2.187 1.00 0.00 H new ATOM 0 HB2 PRO A 32 6.536 -6.003 0.187 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.614 -6.111 1.565 1.00 0.00 H new ATOM 0 HG2 PRO A 32 5.166 -7.671 1.000 1.00 0.00 H new ATOM 0 HG3 PRO A 32 6.466 -8.035 2.118 1.00 0.00 H new ATOM 0 HD2 PRO A 32 3.869 -7.011 2.779 1.00 0.00 H new ATOM 0 HD3 PRO A 32 5.206 -7.267 3.882 1.00 0.00 H new ATOM 314 N VAL A 33 3.711 -4.389 0.988 1.00 0.00 N ATOM 315 CA VAL A 33 2.734 -3.759 0.116 1.00 0.00 C ATOM 316 C VAL A 33 1.846 -2.826 0.943 1.00 0.00 C ATOM 317 O VAL A 33 1.602 -3.078 2.122 1.00 0.00 O ATOM 318 CB VAL A 33 1.939 -4.827 -0.638 1.00 0.00 C ATOM 319 CG1 VAL A 33 2.027 -4.609 -2.150 1.00 0.00 C ATOM 320 CG2 VAL A 33 2.411 -6.232 -0.257 1.00 0.00 C ATOM 0 H VAL A 33 3.323 -5.067 1.644 1.00 0.00 H new ATOM 0 HA VAL A 33 3.232 -3.151 -0.639 1.00 0.00 H new ATOM 0 HB VAL A 33 0.893 -4.735 -0.347 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.454 -5.381 -2.663 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.621 -3.629 -2.401 1.00 0.00 H new ATOM 0 HG13 VAL A 33 3.069 -4.661 -2.465 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.830 -6.973 -0.807 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.467 -6.341 -0.506 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.273 -6.384 0.813 1.00 0.00 H new ATOM 330 N CYS A 34 1.388 -1.767 0.291 1.00 0.00 N ATOM 331 CA CYS A 34 0.533 -0.794 0.951 1.00 0.00 C ATOM 332 C CYS A 34 -0.836 -1.437 1.181 1.00 0.00 C ATOM 333 O CYS A 34 -1.067 -2.576 0.778 1.00 0.00 O ATOM 334 CB CYS A 34 0.427 0.503 0.148 1.00 0.00 C ATOM 335 SG CYS A 34 -1.223 0.826 -0.576 1.00 0.00 S ATOM 0 H CYS A 34 1.593 -1.561 -0.687 1.00 0.00 H new ATOM 0 HA CYS A 34 0.968 -0.515 1.910 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.693 1.338 0.796 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.162 0.477 -0.656 1.00 0.00 H new ATOM 340 N THR A 35 -1.710 -0.678 1.827 1.00 0.00 N ATOM 341 CA THR A 35 -3.051 -1.159 2.114 1.00 0.00 C ATOM 342 C THR A 35 -4.071 -0.033 1.936 1.00 0.00 C ATOM 343 O THR A 35 -3.699 1.134 1.824 1.00 0.00 O ATOM 344 CB THR A 35 -3.045 -1.757 3.523 1.00 0.00 C ATOM 345 OG1 THR A 35 -2.531 -0.710 4.342 1.00 0.00 O ATOM 346 CG2 THR A 35 -2.026 -2.886 3.676 1.00 0.00 C ATOM 0 H THR A 35 -1.515 0.266 2.160 1.00 0.00 H new ATOM 0 HA THR A 35 -3.351 -1.939 1.414 1.00 0.00 H new ATOM 0 HB THR A 35 -4.040 -2.133 3.762 1.00 0.00 H new ATOM 0 HG1 THR A 35 -1.576 -0.590 4.158 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.063 -3.274 4.694 1.00 0.00 H new ATOM 0 HG22 THR A 35 -2.261 -3.686 2.974 1.00 0.00 H new ATOM 0 HG23 THR A 35 -1.026 -2.504 3.470 1.00 0.00 H new ATOM 354 N ARG A 36 -5.337 -0.424 1.913 1.00 0.00 N ATOM 355 CA ARG A 36 -6.413 0.539 1.748 1.00 0.00 C ATOM 356 C ARG A 36 -7.074 0.830 3.098 1.00 0.00 C ATOM 357 O ARG A 36 -8.242 1.212 3.151 1.00 0.00 O ATOM 358 CB ARG A 36 -7.470 0.021 0.771 1.00 0.00 C ATOM 359 CG ARG A 36 -8.043 1.161 -0.072 1.00 0.00 C ATOM 360 CD ARG A 36 -9.177 0.664 -0.970 1.00 0.00 C ATOM 361 NE ARG A 36 -10.462 0.713 -0.237 1.00 0.00 N ATOM 362 CZ ARG A 36 -11.156 1.837 -0.013 1.00 0.00 C ATOM 363 NH1 ARG A 36 -10.695 3.010 -0.464 1.00 0.00 N ATOM 364 NH2 ARG A 36 -12.312 1.787 0.662 1.00 0.00 N ATOM 0 H ARG A 36 -5.641 -1.393 2.006 1.00 0.00 H new ATOM 0 HA ARG A 36 -5.981 1.455 1.345 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.029 -0.732 0.118 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -8.273 -0.467 1.324 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -8.412 1.951 0.582 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -7.254 1.597 -0.685 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -9.237 1.279 -1.868 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -8.973 -0.356 -1.296 1.00 0.00 H new ATOM 0 HE ARG A 36 -10.843 -0.163 0.120 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -9.815 3.048 -0.978 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -11.224 3.865 -0.293 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -12.664 0.893 1.005 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -12.840 2.643 0.833 1.00 0.00 H new