USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 231 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 32 TYR OH : rot 180:sc= 0.185 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.216 X(o=0.4,f=0.53) USER MOD Set 2.1: A 2 GLN : amide:sc= -0.137 X(o=0.0028,f=0.24) USER MOD Set 2.2: A 4 HIS : no HD1:sc= 0.139 K(o=0.0028,f=-1.3) USER MOD Set 3.1: A 1 THR OG1 : rot 42:sc= 0.323 USER MOD Set 3.2: A 3 SER OG : rot -160:sc= 0 USER MOD Single : A 1 THR N :NH3+ 180:sc= -0.0101 (180deg=-0.0101) USER MOD Single : A 7 GLN : amide:sc= 0.388 K(o=0.39,f=-7.8!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -90:sc= 0.244 USER MOD Single : A 17 THR OG1 : rot -114:sc= 0.617 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.348 X(o=-0.35,f=-0.1) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -71:sc= 2.38 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -0.489 -10.395 -7.575 1.00 0.00 N ATOM 2 CA THR A 1 -1.078 -9.822 -8.835 1.00 0.00 C ATOM 3 C THR A 1 0.010 -9.274 -9.805 1.00 0.00 C ATOM 4 O THR A 1 1.144 -9.737 -9.718 1.00 0.00 O ATOM 5 CB THR A 1 -2.216 -8.810 -8.523 1.00 0.00 C ATOM 6 OG1 THR A 1 -2.780 -8.249 -9.689 1.00 0.00 O ATOM 7 CG2 THR A 1 -1.761 -7.658 -7.637 1.00 0.00 C ATOM 0 H1 THR A 1 -1.253 -10.746 -6.963 1.00 0.00 H new ATOM 0 H2 THR A 1 0.150 -11.180 -7.816 1.00 0.00 H new ATOM 0 H3 THR A 1 0.044 -9.656 -7.074 1.00 0.00 H new ATOM 0 HA THR A 1 -1.549 -10.640 -9.381 1.00 0.00 H new ATOM 0 HB THR A 1 -2.963 -9.405 -7.997 1.00 0.00 H new ATOM 0 HG1 THR A 1 -2.893 -8.948 -10.367 1.00 0.00 H new ATOM 0 HG21 THR A 1 -2.600 -6.986 -7.455 1.00 0.00 H new ATOM 0 HG22 THR A 1 -1.398 -8.051 -6.687 1.00 0.00 H new ATOM 0 HG23 THR A 1 -0.959 -7.112 -8.134 1.00 0.00 H new ATOM 17 N GLN A 2 -0.290 -8.325 -10.700 1.00 0.00 N ATOM 18 CA GLN A 2 0.684 -7.528 -11.471 1.00 0.00 C ATOM 19 C GLN A 2 0.308 -6.027 -11.413 1.00 0.00 C ATOM 20 O GLN A 2 -0.012 -5.397 -12.416 1.00 0.00 O ATOM 21 CB GLN A 2 0.832 -8.119 -12.893 1.00 0.00 C ATOM 22 CG GLN A 2 1.739 -7.324 -13.867 1.00 0.00 C ATOM 23 CD GLN A 2 3.044 -6.789 -13.281 1.00 0.00 C ATOM 24 OE1 GLN A 2 3.408 -5.641 -13.474 1.00 0.00 O ATOM 25 NE2 GLN A 2 3.797 -7.600 -12.564 1.00 0.00 N ATOM 0 H GLN A 2 -1.255 -8.078 -10.919 1.00 0.00 H new ATOM 0 HA GLN A 2 1.678 -7.586 -11.028 1.00 0.00 H new ATOM 0 HB2 GLN A 2 1.226 -9.131 -12.805 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -0.160 -8.201 -13.336 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.981 -7.967 -14.713 1.00 0.00 H new ATOM 0 HG3 GLN A 2 1.168 -6.482 -14.259 1.00 0.00 H new ATOM 0 HE21 GLN A 2 3.498 -8.561 -12.399 1.00 0.00 H new ATOM 0 HE22 GLN A 2 4.678 -7.266 -12.174 1.00 0.00 H new ATOM 34 N SER A 3 0.323 -5.484 -10.193 1.00 0.00 N ATOM 35 CA SER A 3 -0.046 -4.100 -9.868 1.00 0.00 C ATOM 36 C SER A 3 1.199 -3.187 -9.802 1.00 0.00 C ATOM 37 O SER A 3 2.167 -3.479 -9.101 1.00 0.00 O ATOM 38 CB SER A 3 -0.839 -4.075 -8.550 1.00 0.00 C ATOM 39 OG SER A 3 -2.078 -4.764 -8.694 1.00 0.00 O ATOM 0 H SER A 3 0.604 -6.017 -9.370 1.00 0.00 H new ATOM 0 HA SER A 3 -0.680 -3.707 -10.663 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.251 -4.537 -7.757 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.024 -3.043 -8.250 1.00 0.00 H new ATOM 0 HG SER A 3 -2.694 -4.480 -7.987 1.00 0.00 H new ATOM 45 N HIS A 4 1.195 -2.102 -10.579 1.00 0.00 N ATOM 46 CA HIS A 4 2.324 -1.177 -10.743 1.00 0.00 C ATOM 47 C HIS A 4 2.611 -0.296 -9.501 1.00 0.00 C ATOM 48 O HIS A 4 1.791 -0.168 -8.595 1.00 0.00 O ATOM 49 CB HIS A 4 2.077 -0.352 -12.021 1.00 0.00 C ATOM 50 CG HIS A 4 1.794 -1.247 -13.203 1.00 0.00 C ATOM 51 ND1 HIS A 4 0.498 -1.690 -13.464 1.00 0.00 N ATOM 52 CD2 HIS A 4 2.665 -1.968 -13.981 1.00 0.00 C ATOM 53 CE1 HIS A 4 0.630 -2.668 -14.360 1.00 0.00 C ATOM 54 NE2 HIS A 4 1.915 -2.881 -14.694 1.00 0.00 N ATOM 0 H HIS A 4 0.380 -1.832 -11.130 1.00 0.00 H new ATOM 0 HA HIS A 4 3.239 -1.760 -10.846 1.00 0.00 H new ATOM 0 HB2 HIS A 4 1.236 0.324 -11.864 1.00 0.00 H new ATOM 0 HB3 HIS A 4 2.949 0.267 -12.231 1.00 0.00 H new ATOM 0 HD2 HIS A 4 3.737 -1.844 -14.027 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -0.199 -3.225 -14.770 1.00 0.00 H new ATOM 0 HE2 HIS A 4 2.267 -3.581 -15.347 1.00 0.00 H new ATOM 62 N ALA A 5 3.797 0.323 -9.458 1.00 0.00 N ATOM 63 CA ALA A 5 4.330 1.092 -8.317 1.00 0.00 C ATOM 64 C ALA A 5 3.548 2.390 -7.971 1.00 0.00 C ATOM 65 O ALA A 5 4.057 3.501 -8.117 1.00 0.00 O ATOM 66 CB ALA A 5 5.823 1.358 -8.588 1.00 0.00 C ATOM 0 H ALA A 5 4.442 0.303 -10.248 1.00 0.00 H new ATOM 0 HA ALA A 5 4.200 0.490 -7.418 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.247 1.926 -7.760 1.00 0.00 H new ATOM 0 HB2 ALA A 5 6.350 0.409 -8.684 1.00 0.00 H new ATOM 0 HB3 ALA A 5 5.929 1.927 -9.511 1.00 0.00 H new ATOM 72 N GLY A 6 2.308 2.241 -7.489 1.00 0.00 N ATOM 73 CA GLY A 6 1.359 3.312 -7.162 1.00 0.00 C ATOM 74 C GLY A 6 0.882 3.323 -5.694 1.00 0.00 C ATOM 75 O GLY A 6 0.683 2.274 -5.076 1.00 0.00 O ATOM 0 H GLY A 6 1.918 1.316 -7.306 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.824 4.272 -7.386 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.489 3.219 -7.812 1.00 0.00 H new ATOM 79 N GLN A 7 0.687 4.527 -5.142 1.00 0.00 N ATOM 80 CA GLN A 7 0.118 4.783 -3.809 1.00 0.00 C ATOM 81 C GLN A 7 -1.351 4.289 -3.688 1.00 0.00 C ATOM 82 O GLN A 7 -2.220 4.790 -4.397 1.00 0.00 O ATOM 83 CB GLN A 7 0.244 6.300 -3.491 1.00 0.00 C ATOM 84 CG GLN A 7 1.004 6.633 -2.188 1.00 0.00 C ATOM 85 CD GLN A 7 0.270 6.274 -0.898 1.00 0.00 C ATOM 86 OE1 GLN A 7 -0.604 5.427 -0.844 1.00 0.00 O ATOM 87 NE2 GLN A 7 0.607 6.903 0.212 1.00 0.00 N ATOM 0 H GLN A 7 0.931 5.388 -5.632 1.00 0.00 H new ATOM 0 HA GLN A 7 0.682 4.211 -3.072 1.00 0.00 H new ATOM 0 HB2 GLN A 7 0.749 6.790 -4.324 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.757 6.727 -3.429 1.00 0.00 H new ATOM 0 HG2 GLN A 7 1.961 6.111 -2.200 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.224 7.701 -2.177 1.00 0.00 H new ATOM 0 HE21 GLN A 7 1.336 7.616 0.193 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.139 6.676 1.089 1.00 0.00 H new ATOM 96 N CYS A 8 -1.658 3.339 -2.795 1.00 0.00 N ATOM 97 CA CYS A 8 -3.047 2.903 -2.524 1.00 0.00 C ATOM 98 C CYS A 8 -3.959 3.986 -1.879 1.00 0.00 C ATOM 99 O CYS A 8 -5.181 3.916 -1.980 1.00 0.00 O ATOM 100 CB CYS A 8 -3.042 1.572 -1.753 1.00 0.00 C ATOM 101 SG CYS A 8 -2.087 1.531 -0.218 1.00 0.00 S ATOM 0 H CYS A 8 -0.958 2.848 -2.238 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.517 2.737 -3.494 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.074 1.309 -1.520 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.657 0.796 -2.415 1.00 0.00 H new ATOM 106 N GLY A 9 -3.365 5.002 -1.246 1.00 0.00 N ATOM 107 CA GLY A 9 -4.017 6.267 -0.885 1.00 0.00 C ATOM 108 C GLY A 9 -3.138 7.173 -0.001 1.00 0.00 C ATOM 109 O GLY A 9 -2.347 7.976 -0.488 1.00 0.00 O ATOM 0 H GLY A 9 -2.386 4.967 -0.961 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.281 6.805 -1.796 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.948 6.052 -0.361 1.00 0.00 H new ATOM 113 N GLY A 10 -3.267 7.031 1.320 1.00 0.00 N ATOM 114 CA GLY A 10 -2.504 7.758 2.345 1.00 0.00 C ATOM 115 C GLY A 10 -2.297 6.889 3.596 1.00 0.00 C ATOM 116 O GLY A 10 -3.261 6.315 4.096 1.00 0.00 O ATOM 0 H GLY A 10 -3.936 6.377 1.726 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.537 8.056 1.941 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.032 8.672 2.616 1.00 0.00 H new ATOM 120 N ILE A 11 -1.054 6.715 4.072 1.00 0.00 N ATOM 121 CA ILE A 11 -0.729 5.739 5.141 1.00 0.00 C ATOM 122 C ILE A 11 -1.616 5.895 6.408 1.00 0.00 C ATOM 123 O ILE A 11 -1.928 7.011 6.821 1.00 0.00 O ATOM 124 CB ILE A 11 0.802 5.702 5.402 1.00 0.00 C ATOM 125 CG1 ILE A 11 1.372 4.265 5.527 1.00 0.00 C ATOM 126 CG2 ILE A 11 1.246 6.634 6.543 1.00 0.00 C ATOM 127 CD1 ILE A 11 1.738 3.796 6.941 1.00 0.00 C ATOM 0 H ILE A 11 -0.247 7.239 3.734 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.994 4.743 4.785 1.00 0.00 H new ATOM 0 HB ILE A 11 1.256 6.112 4.500 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.640 3.570 5.116 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.263 4.196 4.903 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.326 6.561 6.674 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.979 7.662 6.298 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.748 6.341 7.467 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.125 2.778 6.898 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.499 4.456 7.358 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.851 3.821 7.574 1.00 0.00 H new ATOM 139 N GLY A 12 -2.155 4.779 6.914 1.00 0.00 N ATOM 140 CA GLY A 12 -3.579 4.680 7.298 1.00 0.00 C ATOM 141 C GLY A 12 -4.287 3.643 6.408 1.00 0.00 C ATOM 142 O GLY A 12 -4.768 2.614 6.885 1.00 0.00 O ATOM 0 H GLY A 12 -1.625 3.922 7.070 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.664 4.392 8.346 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.062 5.652 7.195 1.00 0.00 H new ATOM 146 N TYR A 13 -4.202 3.838 5.084 1.00 0.00 N ATOM 147 CA TYR A 13 -4.092 2.748 4.098 1.00 0.00 C ATOM 148 C TYR A 13 -2.956 1.763 4.479 1.00 0.00 C ATOM 149 O TYR A 13 -1.812 1.891 4.044 1.00 0.00 O ATOM 150 CB TYR A 13 -3.936 3.325 2.675 1.00 0.00 C ATOM 151 CG TYR A 13 -5.249 3.667 1.981 1.00 0.00 C ATOM 152 CD1 TYR A 13 -6.000 4.801 2.373 1.00 0.00 C ATOM 153 CD2 TYR A 13 -5.767 2.801 0.988 1.00 0.00 C ATOM 154 CE1 TYR A 13 -7.249 5.066 1.767 1.00 0.00 C ATOM 155 CE2 TYR A 13 -7.019 3.064 0.397 1.00 0.00 C ATOM 156 CZ TYR A 13 -7.759 4.190 0.791 1.00 0.00 C ATOM 157 OH TYR A 13 -8.978 4.425 0.239 1.00 0.00 O ATOM 0 H TYR A 13 -4.208 4.766 4.661 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.014 2.167 4.107 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.323 4.225 2.727 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.394 2.605 2.063 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.618 5.464 3.135 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.200 1.934 0.682 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.813 5.942 2.053 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.409 2.399 -0.359 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.180 3.726 -0.418 1.00 0.00 H new ATOM 167 N SER A 14 -3.283 0.860 5.406 1.00 0.00 N ATOM 168 CA SER A 14 -2.365 0.091 6.262 1.00 0.00 C ATOM 169 C SER A 14 -3.105 -1.068 6.969 1.00 0.00 C ATOM 170 O SER A 14 -2.686 -2.220 6.905 1.00 0.00 O ATOM 171 CB SER A 14 -1.706 1.038 7.293 1.00 0.00 C ATOM 172 OG SER A 14 -1.049 2.118 6.650 1.00 0.00 O ATOM 0 H SER A 14 -4.258 0.628 5.594 1.00 0.00 H new ATOM 0 HA SER A 14 -1.588 -0.351 5.639 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.465 1.424 7.974 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.990 0.481 7.897 1.00 0.00 H new ATOM 0 HG SER A 14 -0.119 1.871 6.463 1.00 0.00 H new ATOM 178 N GLY A 15 -4.237 -0.758 7.617 1.00 0.00 N ATOM 179 CA GLY A 15 -5.232 -1.757 8.040 1.00 0.00 C ATOM 180 C GLY A 15 -6.118 -2.270 6.876 1.00 0.00 C ATOM 181 O GLY A 15 -5.731 -2.151 5.713 1.00 0.00 O ATOM 0 H GLY A 15 -4.491 0.198 7.864 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.717 -2.603 8.495 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -5.870 -1.321 8.809 1.00 0.00 H new ATOM 185 N PRO A 16 -7.307 -2.838 7.163 1.00 0.00 N ATOM 186 CA PRO A 16 -8.235 -3.388 6.160 1.00 0.00 C ATOM 187 C PRO A 16 -8.743 -2.411 5.062 1.00 0.00 C ATOM 188 O PRO A 16 -9.909 -2.032 5.040 1.00 0.00 O ATOM 189 CB PRO A 16 -9.372 -4.023 6.979 1.00 0.00 C ATOM 190 CG PRO A 16 -8.681 -4.406 8.286 1.00 0.00 C ATOM 191 CD PRO A 16 -7.736 -3.226 8.503 1.00 0.00 C ATOM 0 HA PRO A 16 -7.702 -4.108 5.540 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -10.190 -3.322 7.145 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -9.795 -4.893 6.476 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -9.391 -4.516 9.106 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -8.142 -5.350 8.201 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -8.241 -2.404 9.010 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.886 -3.509 9.124 1.00 0.00 H new ATOM 199 N THR A 17 -7.881 -2.046 4.107 1.00 0.00 N ATOM 200 CA THR A 17 -8.216 -1.364 2.837 1.00 0.00 C ATOM 201 C THR A 17 -7.150 -1.657 1.752 1.00 0.00 C ATOM 202 O THR A 17 -6.270 -0.855 1.443 1.00 0.00 O ATOM 203 CB THR A 17 -8.525 0.136 3.044 1.00 0.00 C ATOM 204 OG1 THR A 17 -8.847 0.734 1.805 1.00 0.00 O ATOM 205 CG2 THR A 17 -7.394 0.947 3.683 1.00 0.00 C ATOM 0 H THR A 17 -6.881 -2.223 4.196 1.00 0.00 H new ATOM 0 HA THR A 17 -9.148 -1.782 2.457 1.00 0.00 H new ATOM 0 HB THR A 17 -9.361 0.157 3.743 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.158 1.390 1.570 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.705 1.986 3.787 1.00 0.00 H new ATOM 0 HG22 THR A 17 -7.163 0.537 4.666 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.507 0.895 3.051 1.00 0.00 H new ATOM 213 N VAL A 18 -7.175 -2.888 1.226 1.00 0.00 N ATOM 214 CA VAL A 18 -6.145 -3.465 0.342 1.00 0.00 C ATOM 215 C VAL A 18 -6.430 -3.259 -1.171 1.00 0.00 C ATOM 216 O VAL A 18 -7.524 -3.526 -1.656 1.00 0.00 O ATOM 217 CB VAL A 18 -5.910 -4.942 0.734 1.00 0.00 C ATOM 218 CG1 VAL A 18 -7.132 -5.844 0.490 1.00 0.00 C ATOM 219 CG2 VAL A 18 -4.672 -5.538 0.044 1.00 0.00 C ATOM 0 H VAL A 18 -7.940 -3.537 1.409 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.216 -2.916 0.496 1.00 0.00 H new ATOM 0 HB VAL A 18 -5.734 -4.919 1.809 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -6.895 -6.866 0.787 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.975 -5.481 1.078 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.393 -5.825 -0.568 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.549 -6.577 0.351 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.801 -5.492 -1.037 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.787 -4.968 0.329 1.00 0.00 H new ATOM 229 N CYS A 19 -5.426 -2.779 -1.918 1.00 0.00 N ATOM 230 CA CYS A 19 -5.506 -2.371 -3.337 1.00 0.00 C ATOM 231 C CYS A 19 -5.163 -3.481 -4.367 1.00 0.00 C ATOM 232 O CYS A 19 -5.572 -3.400 -5.522 1.00 0.00 O ATOM 233 CB CYS A 19 -4.613 -1.121 -3.473 1.00 0.00 C ATOM 234 SG CYS A 19 -4.401 -0.352 -5.098 1.00 0.00 S ATOM 0 H CYS A 19 -4.488 -2.657 -1.535 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.543 -2.152 -3.590 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.010 -0.361 -2.801 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.622 -1.386 -3.105 1.00 0.00 H new ATOM 239 N ALA A 20 -4.379 -4.495 -3.978 1.00 0.00 N ATOM 240 CA ALA A 20 -3.781 -5.475 -4.899 1.00 0.00 C ATOM 241 C ALA A 20 -3.719 -6.925 -4.366 1.00 0.00 C ATOM 242 O ALA A 20 -4.478 -7.776 -4.835 1.00 0.00 O ATOM 243 CB ALA A 20 -2.397 -4.953 -5.279 1.00 0.00 C ATOM 0 H ALA A 20 -4.138 -4.661 -3.001 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.432 -5.559 -5.769 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -1.919 -5.654 -5.963 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.495 -3.982 -5.764 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.788 -4.850 -4.381 1.00 0.00 H new ATOM 249 N SER A 21 -2.774 -7.256 -3.470 1.00 0.00 N ATOM 250 CA SER A 21 -2.549 -8.658 -3.076 1.00 0.00 C ATOM 251 C SER A 21 -1.918 -8.911 -1.688 1.00 0.00 C ATOM 252 O SER A 21 -2.621 -9.377 -0.790 1.00 0.00 O ATOM 253 CB SER A 21 -1.774 -9.360 -4.203 1.00 0.00 C ATOM 254 OG SER A 21 -1.603 -10.748 -3.970 1.00 0.00 O ATOM 0 H SER A 21 -2.161 -6.583 -3.010 1.00 0.00 H new ATOM 0 HA SER A 21 -3.541 -9.090 -2.942 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.303 -9.217 -5.145 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.796 -8.891 -4.312 1.00 0.00 H new ATOM 0 HG SER A 21 -1.107 -11.146 -4.715 1.00 0.00 H new ATOM 260 N GLY A 22 -0.596 -8.749 -1.528 1.00 0.00 N ATOM 261 CA GLY A 22 0.204 -9.451 -0.498 1.00 0.00 C ATOM 262 C GLY A 22 -0.189 -9.240 0.988 1.00 0.00 C ATOM 263 O GLY A 22 0.505 -8.527 1.705 1.00 0.00 O ATOM 0 H GLY A 22 -0.042 -8.123 -2.112 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.158 -10.520 -0.709 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.244 -9.147 -0.616 1.00 0.00 H new ATOM 267 N THR A 23 -1.279 -9.867 1.457 1.00 0.00 N ATOM 268 CA THR A 23 -1.987 -9.655 2.749 1.00 0.00 C ATOM 269 C THR A 23 -2.508 -8.220 2.994 1.00 0.00 C ATOM 270 O THR A 23 -3.685 -8.013 3.285 1.00 0.00 O ATOM 271 CB THR A 23 -1.262 -10.247 3.983 1.00 0.00 C ATOM 272 OG1 THR A 23 -2.134 -10.231 5.095 1.00 0.00 O ATOM 273 CG2 THR A 23 0.031 -9.560 4.438 1.00 0.00 C ATOM 0 H THR A 23 -1.732 -10.596 0.905 1.00 0.00 H new ATOM 0 HA THR A 23 -2.888 -10.254 2.620 1.00 0.00 H new ATOM 0 HB THR A 23 -0.976 -11.243 3.644 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.676 -10.607 5.875 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.431 -10.078 5.310 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.763 -9.591 3.631 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.180 -8.523 4.697 1.00 0.00 H new ATOM 281 N THR A 24 -1.639 -7.217 2.873 1.00 0.00 N ATOM 282 CA THR A 24 -1.903 -5.774 3.016 1.00 0.00 C ATOM 283 C THR A 24 -1.139 -4.954 1.959 1.00 0.00 C ATOM 284 O THR A 24 -0.155 -5.415 1.385 1.00 0.00 O ATOM 285 CB THR A 24 -1.503 -5.290 4.426 1.00 0.00 C ATOM 286 OG1 THR A 24 -0.143 -5.571 4.701 1.00 0.00 O ATOM 287 CG2 THR A 24 -2.374 -5.955 5.496 1.00 0.00 C ATOM 0 H THR A 24 -0.659 -7.398 2.657 1.00 0.00 H new ATOM 0 HA THR A 24 -2.972 -5.622 2.867 1.00 0.00 H new ATOM 0 HB THR A 24 -1.654 -4.211 4.450 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.082 -5.252 5.600 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.074 -5.599 6.482 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.420 -5.703 5.322 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.248 -7.037 5.447 1.00 0.00 H new ATOM 295 N CYS A 25 -1.548 -3.705 1.707 1.00 0.00 N ATOM 296 CA CYS A 25 -0.723 -2.747 0.947 1.00 0.00 C ATOM 297 C CYS A 25 0.703 -2.570 1.573 1.00 0.00 C ATOM 298 O CYS A 25 0.849 -2.617 2.796 1.00 0.00 O ATOM 299 CB CYS A 25 -1.519 -1.432 0.833 1.00 0.00 C ATOM 300 SG CYS A 25 -0.891 -0.257 -0.390 1.00 0.00 S ATOM 0 H CYS A 25 -2.445 -3.330 2.017 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.525 -3.125 -0.056 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.553 -1.672 0.586 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.529 -0.946 1.809 1.00 0.00 H new ATOM 305 N GLN A 26 1.756 -2.442 0.752 1.00 0.00 N ATOM 306 CA GLN A 26 3.168 -2.319 1.185 1.00 0.00 C ATOM 307 C GLN A 26 3.481 -0.965 1.876 1.00 0.00 C ATOM 308 O GLN A 26 2.654 -0.067 1.818 1.00 0.00 O ATOM 309 CB GLN A 26 4.035 -2.552 -0.074 1.00 0.00 C ATOM 310 CG GLN A 26 5.573 -2.454 0.053 1.00 0.00 C ATOM 311 CD GLN A 26 6.251 -3.395 1.048 1.00 0.00 C ATOM 312 OE1 GLN A 26 7.395 -3.203 1.418 1.00 0.00 O ATOM 313 NE2 GLN A 26 5.598 -4.434 1.524 1.00 0.00 N ATOM 0 H GLN A 26 1.652 -2.420 -0.262 1.00 0.00 H new ATOM 0 HA GLN A 26 3.389 -3.061 1.953 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.798 -3.544 -0.459 1.00 0.00 H new ATOM 0 HB3 GLN A 26 3.720 -1.833 -0.830 1.00 0.00 H new ATOM 0 HG2 GLN A 26 6.006 -2.634 -0.931 1.00 0.00 H new ATOM 0 HG3 GLN A 26 5.825 -1.430 0.330 1.00 0.00 H new ATOM 0 HE21 GLN A 26 4.639 -4.613 1.227 1.00 0.00 H new ATOM 0 HE22 GLN A 26 6.051 -5.060 2.190 1.00 0.00 H new ATOM 322 N VAL A 27 4.672 -0.765 2.471 1.00 0.00 N ATOM 323 CA VAL A 27 5.136 0.531 3.019 1.00 0.00 C ATOM 324 C VAL A 27 6.594 0.888 2.607 1.00 0.00 C ATOM 325 O VAL A 27 7.518 0.129 2.880 1.00 0.00 O ATOM 326 CB VAL A 27 4.881 0.574 4.545 1.00 0.00 C ATOM 327 CG1 VAL A 27 5.842 -0.299 5.374 1.00 0.00 C ATOM 328 CG2 VAL A 27 4.933 2.014 5.076 1.00 0.00 C ATOM 0 H VAL A 27 5.355 -1.513 2.588 1.00 0.00 H new ATOM 0 HA VAL A 27 4.545 1.327 2.566 1.00 0.00 H new ATOM 0 HB VAL A 27 3.882 0.157 4.669 1.00 0.00 H new ATOM 0 HG11 VAL A 27 5.593 -0.211 6.432 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.747 -1.340 5.065 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.867 0.035 5.213 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.750 2.012 6.151 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.916 2.440 4.876 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.170 2.613 4.579 1.00 0.00 H new ATOM 338 N LEU A 28 6.801 2.013 1.904 1.00 0.00 N ATOM 339 CA LEU A 28 8.111 2.495 1.407 1.00 0.00 C ATOM 340 C LEU A 28 8.776 3.520 2.360 1.00 0.00 C ATOM 341 O LEU A 28 9.835 3.272 2.934 1.00 0.00 O ATOM 342 CB LEU A 28 7.943 3.094 -0.011 1.00 0.00 C ATOM 343 CG LEU A 28 8.087 2.080 -1.160 1.00 0.00 C ATOM 344 CD1 LEU A 28 7.178 0.855 -0.994 1.00 0.00 C ATOM 345 CD2 LEU A 28 7.767 2.775 -2.489 1.00 0.00 C ATOM 0 H LEU A 28 6.036 2.639 1.654 1.00 0.00 H new ATOM 0 HA LEU A 28 8.781 1.636 1.366 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.961 3.562 -0.079 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.682 3.883 -0.147 1.00 0.00 H new ATOM 0 HG LEU A 28 9.116 1.719 -1.146 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.324 0.177 -1.835 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.426 0.341 -0.065 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.137 1.176 -0.964 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.868 2.061 -3.306 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.746 3.156 -2.464 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.460 3.603 -2.643 1.00 0.00 H new ATOM 357 N ASN A 29 8.152 4.697 2.515 1.00 0.00 N ATOM 358 CA ASN A 29 8.535 5.730 3.499 1.00 0.00 C ATOM 359 C ASN A 29 7.746 5.488 4.820 1.00 0.00 C ATOM 360 O ASN A 29 7.366 4.353 5.097 1.00 0.00 O ATOM 361 CB ASN A 29 8.280 7.118 2.867 1.00 0.00 C ATOM 362 CG ASN A 29 8.764 7.268 1.422 1.00 0.00 C ATOM 363 OD1 ASN A 29 9.726 6.662 0.985 1.00 0.00 O ATOM 364 ND2 ASN A 29 8.109 8.096 0.630 1.00 0.00 N ATOM 0 H ASN A 29 7.348 4.967 1.948 1.00 0.00 H new ATOM 0 HA ASN A 29 9.593 5.681 3.757 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.210 7.325 2.900 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.770 7.875 3.479 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.410 8.223 -0.336 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.302 8.609 0.984 1.00 0.00 H new ATOM 371 N PRO A 30 7.353 6.520 5.594 1.00 0.00 N ATOM 372 CA PRO A 30 6.105 6.468 6.350 1.00 0.00 C ATOM 373 C PRO A 30 4.929 6.711 5.375 1.00 0.00 C ATOM 374 O PRO A 30 4.223 5.782 4.994 1.00 0.00 O ATOM 375 CB PRO A 30 6.241 7.517 7.472 1.00 0.00 C ATOM 376 CG PRO A 30 7.681 8.030 7.356 1.00 0.00 C ATOM 377 CD PRO A 30 8.073 7.740 5.907 1.00 0.00 C ATOM 0 HA PRO A 30 5.903 5.503 6.815 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.522 8.326 7.346 1.00 0.00 H new ATOM 0 HB3 PRO A 30 6.056 7.075 8.451 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.742 9.095 7.579 1.00 0.00 H new ATOM 0 HG3 PRO A 30 8.342 7.520 8.056 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.786 8.556 5.244 1.00 0.00 H new ATOM 0 HD3 PRO A 30 9.150 7.608 5.802 1.00 0.00 H new ATOM 385 N TYR A 31 4.740 7.947 4.893 1.00 0.00 N ATOM 386 CA TYR A 31 3.623 8.343 4.013 1.00 0.00 C ATOM 387 C TYR A 31 3.753 7.896 2.531 1.00 0.00 C ATOM 388 O TYR A 31 3.503 8.670 1.609 1.00 0.00 O ATOM 389 CB TYR A 31 3.361 9.854 4.184 1.00 0.00 C ATOM 390 CG TYR A 31 2.781 10.225 5.541 1.00 0.00 C ATOM 391 CD1 TYR A 31 1.383 10.154 5.746 1.00 0.00 C ATOM 392 CD2 TYR A 31 3.634 10.487 6.639 1.00 0.00 C ATOM 393 CE1 TYR A 31 0.847 10.309 7.041 1.00 0.00 C ATOM 394 CE2 TYR A 31 3.090 10.651 7.932 1.00 0.00 C ATOM 395 CZ TYR A 31 1.703 10.535 8.132 1.00 0.00 C ATOM 396 OH TYR A 31 1.190 10.627 9.384 1.00 0.00 O ATOM 0 H TYR A 31 5.371 8.719 5.107 1.00 0.00 H new ATOM 0 HA TYR A 31 2.743 7.788 4.337 1.00 0.00 H new ATOM 0 HB2 TYR A 31 4.296 10.395 4.039 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.676 10.186 3.403 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.724 9.981 4.908 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.701 10.562 6.488 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -0.221 10.254 7.194 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.740 10.866 8.768 1.00 0.00 H new ATOM 0 HH TYR A 31 1.915 10.783 10.024 1.00 0.00 H new ATOM 406 N TYR A 32 4.069 6.621 2.291 1.00 0.00 N ATOM 407 CA TYR A 32 3.958 5.959 0.982 1.00 0.00 C ATOM 408 C TYR A 32 3.595 4.468 1.163 1.00 0.00 C ATOM 409 O TYR A 32 4.472 3.646 1.429 1.00 0.00 O ATOM 410 CB TYR A 32 5.233 6.167 0.134 1.00 0.00 C ATOM 411 CG TYR A 32 5.106 5.856 -1.364 1.00 0.00 C ATOM 412 CD1 TYR A 32 4.469 4.678 -1.827 1.00 0.00 C ATOM 413 CD2 TYR A 32 5.601 6.780 -2.318 1.00 0.00 C ATOM 414 CE1 TYR A 32 4.230 4.490 -3.200 1.00 0.00 C ATOM 415 CE2 TYR A 32 5.442 6.535 -3.703 1.00 0.00 C ATOM 416 CZ TYR A 32 4.759 5.384 -4.138 1.00 0.00 C ATOM 417 OH TYR A 32 4.606 5.110 -5.460 1.00 0.00 O ATOM 0 H TYR A 32 4.419 6.000 3.021 1.00 0.00 H new ATOM 0 HA TYR A 32 3.146 6.423 0.423 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.552 7.203 0.243 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.026 5.544 0.548 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.165 3.920 -1.121 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.103 7.677 -1.986 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.635 3.652 -3.532 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.844 7.230 -4.425 1.00 0.00 H new ATOM 0 HH TYR A 32 5.024 5.820 -5.992 1.00 0.00 H new ATOM 427 N SER A 33 2.314 4.131 0.976 1.00 0.00 N ATOM 428 CA SER A 33 1.784 2.755 0.988 1.00 0.00 C ATOM 429 C SER A 33 1.439 2.229 -0.427 1.00 0.00 C ATOM 430 O SER A 33 0.700 2.894 -1.149 1.00 0.00 O ATOM 431 CB SER A 33 0.592 2.705 1.953 1.00 0.00 C ATOM 432 OG SER A 33 0.039 1.408 2.027 1.00 0.00 O ATOM 0 H SER A 33 1.590 4.829 0.806 1.00 0.00 H new ATOM 0 HA SER A 33 2.559 2.076 1.343 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.913 3.022 2.945 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.173 3.409 1.625 1.00 0.00 H new ATOM 0 HG SER A 33 -0.430 1.204 1.191 1.00 0.00 H new ATOM 438 N GLN A 34 2.026 1.110 -0.883 1.00 0.00 N ATOM 439 CA GLN A 34 2.113 0.738 -2.321 1.00 0.00 C ATOM 440 C GLN A 34 1.369 -0.566 -2.749 1.00 0.00 C ATOM 441 O GLN A 34 1.378 -1.579 -2.047 1.00 0.00 O ATOM 442 CB GLN A 34 3.591 0.759 -2.752 1.00 0.00 C ATOM 443 CG GLN A 34 3.776 0.854 -4.282 1.00 0.00 C ATOM 444 CD GLN A 34 5.234 1.081 -4.674 1.00 0.00 C ATOM 445 OE1 GLN A 34 6.075 0.213 -4.525 1.00 0.00 O ATOM 446 NE2 GLN A 34 5.588 2.244 -5.188 1.00 0.00 N ATOM 0 H GLN A 34 2.461 0.426 -0.264 1.00 0.00 H new ATOM 0 HA GLN A 34 1.550 1.495 -2.867 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.089 1.605 -2.279 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.082 -0.144 -2.388 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.415 -0.063 -4.747 1.00 0.00 H new ATOM 0 HG3 GLN A 34 3.166 1.670 -4.670 1.00 0.00 H new ATOM 0 HE21 GLN A 34 4.891 2.978 -5.317 1.00 0.00 H new ATOM 0 HE22 GLN A 34 6.558 2.409 -5.456 1.00 0.00 H new ATOM 455 N CYS A 35 0.702 -0.517 -3.911 1.00 0.00 N ATOM 456 CA CYS A 35 -0.279 -1.486 -4.443 1.00 0.00 C ATOM 457 C CYS A 35 0.345 -2.684 -5.235 1.00 0.00 C ATOM 458 O CYS A 35 0.536 -2.570 -6.441 1.00 0.00 O ATOM 459 CB CYS A 35 -1.252 -0.628 -5.291 1.00 0.00 C ATOM 460 SG CYS A 35 -2.738 -1.407 -5.977 1.00 0.00 S ATOM 0 H CYS A 35 0.842 0.260 -4.557 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.788 -2.006 -3.631 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.575 0.211 -4.674 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.684 -0.212 -6.123 1.00 0.00 H new ATOM 465 N LEU A 36 0.642 -3.825 -4.584 1.00 0.00 N ATOM 466 CA LEU A 36 1.345 -5.030 -5.119 1.00 0.00 C ATOM 467 C LEU A 36 0.533 -6.365 -5.059 1.00 0.00 C ATOM 468 O LEU A 36 0.696 -7.218 -5.977 1.00 0.00 O ATOM 469 CB LEU A 36 2.643 -5.235 -4.308 1.00 0.00 C ATOM 470 CG LEU A 36 3.883 -4.439 -4.760 1.00 0.00 C ATOM 471 CD1 LEU A 36 3.617 -2.952 -5.027 1.00 0.00 C ATOM 472 CD2 LEU A 36 4.956 -4.578 -3.668 1.00 0.00 C ATOM 473 OXT LEU A 36 -0.219 -6.571 -4.079 1.00 0.00 O ATOM 0 H LEU A 36 0.385 -3.948 -3.605 1.00 0.00 H new ATOM 0 HA LEU A 36 1.516 -4.824 -6.176 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.437 -4.980 -3.269 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.894 -6.295 -4.332 1.00 0.00 H new ATOM 0 HG LEU A 36 4.205 -4.856 -5.714 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.542 -2.467 -5.340 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.870 -2.852 -5.815 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.250 -2.479 -4.116 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.847 -4.024 -3.961 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.573 -4.179 -2.729 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.209 -5.630 -3.539 1.00 0.00 H new TER 485 LEU A 36