USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 186 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 9 CYS SG : rot 71:sc= 0.57 USER MOD Set 1.2: A 12 CYS SG : rot -54:sc= -0.809 USER MOD Set 1.3: A 16 ASN : amide:sc= -3.83 K(o=-4.6,f=-15!) USER MOD Set 1.4: A 20 THR OG1 : rot 103:sc= -0.353 USER MOD Set 1.5: A 23 CYS SG : rot 154:sc= 0.473 USER MOD Set 1.6: A 26 CYS SG : rot -132:sc= -0.692 USER MOD Single : A 6 MET CE :methyl -160:sc= -0.0349 (180deg=-0.248) USER MOD Single : A 10 GLN : amide:sc= -0.904 K(o=-0.9,f=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 171:sc= 0 (180deg=-0.063) USER MOD Single : A 17 GLN : amide:sc= -2.09! C(o=-2.1!,f=-2.7!) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot -55:sc= 0.0295 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N ALA A 5 -11.816 1.824 2.776 1.00 0.00 N ATOM 47 CA ALA A 5 -10.792 2.780 3.181 1.00 0.00 C ATOM 48 C ALA A 5 -9.436 2.416 2.589 1.00 0.00 C ATOM 49 O ALA A 5 -8.904 1.336 2.847 1.00 0.00 O ATOM 50 CB ALA A 5 -10.703 2.850 4.697 1.00 0.00 C ATOM 0 HA ALA A 5 -11.077 3.760 2.799 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.934 3.568 4.984 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.664 3.165 5.104 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.447 1.867 5.092 1.00 0.00 H new ATOM 56 N MET A 6 -8.877 3.325 1.799 1.00 0.00 N ATOM 57 CA MET A 6 -7.582 3.102 1.176 1.00 0.00 C ATOM 58 C MET A 6 -6.465 3.208 2.205 1.00 0.00 C ATOM 59 O MET A 6 -6.713 3.483 3.379 1.00 0.00 O ATOM 60 CB MET A 6 -7.355 4.123 0.064 1.00 0.00 C ATOM 61 CG MET A 6 -8.134 3.827 -1.208 1.00 0.00 C ATOM 62 SD MET A 6 -8.835 5.311 -1.956 1.00 0.00 S ATOM 63 CE MET A 6 -10.102 5.728 -0.761 1.00 0.00 C ATOM 0 H MET A 6 -9.303 4.225 1.576 1.00 0.00 H new ATOM 0 HA MET A 6 -7.573 2.098 0.753 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.634 5.112 0.428 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.292 4.159 -0.172 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.476 3.339 -1.927 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.937 3.125 -0.983 1.00 0.00 H new ATOM 0 HE1 MET A 6 -10.841 6.380 -1.227 1.00 0.00 H new ATOM 0 HE2 MET A 6 -10.590 4.817 -0.415 1.00 0.00 H new ATOM 0 HE3 MET A 6 -9.648 6.241 0.087 1.00 0.00 H new ATOM 73 N TRP A 7 -5.234 3.002 1.755 1.00 0.00 N ATOM 74 CA TRP A 7 -4.081 3.089 2.643 1.00 0.00 C ATOM 75 C TRP A 7 -2.907 3.783 1.968 1.00 0.00 C ATOM 76 O TRP A 7 -2.853 3.898 0.743 1.00 0.00 O ATOM 77 CB TRP A 7 -3.653 1.704 3.141 1.00 0.00 C ATOM 78 CG TRP A 7 -3.382 0.702 2.053 1.00 0.00 C ATOM 79 CD1 TRP A 7 -4.303 -0.029 1.353 1.00 0.00 C ATOM 80 CD2 TRP A 7 -2.096 0.307 1.555 1.00 0.00 C ATOM 81 NE1 TRP A 7 -3.666 -0.852 0.451 1.00 0.00 N ATOM 82 CE2 TRP A 7 -2.313 -0.663 0.558 1.00 0.00 C ATOM 83 CE3 TRP A 7 -0.782 0.682 1.854 1.00 0.00 C ATOM 84 CZ2 TRP A 7 -1.267 -1.263 -0.138 1.00 0.00 C ATOM 85 CZ3 TRP A 7 0.256 0.086 1.158 1.00 0.00 C ATOM 86 CH2 TRP A 7 0.009 -0.877 0.174 1.00 0.00 C ATOM 0 H TRP A 7 -5.008 2.775 0.787 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.387 3.687 3.501 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.754 1.813 3.748 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.433 1.310 3.793 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.373 0.031 1.488 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -4.126 -1.497 -0.192 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.581 1.423 2.614 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.456 -2.007 -0.898 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 1.274 0.370 1.379 1.00 0.00 H new ATOM 0 HH2 TRP A 7 0.841 -1.325 -0.350 1.00 0.00 H new ATOM 97 N ALA A 8 -1.967 4.238 2.785 1.00 0.00 N ATOM 98 CA ALA A 8 -0.777 4.920 2.287 1.00 0.00 C ATOM 99 C ALA A 8 0.457 4.050 2.488 1.00 0.00 C ATOM 100 O ALA A 8 0.815 3.715 3.618 1.00 0.00 O ATOM 101 CB ALA A 8 -0.604 6.261 2.987 1.00 0.00 C ATOM 0 H ALA A 8 -2.005 4.147 3.800 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.901 5.101 1.219 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.288 6.758 2.605 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.477 6.886 2.798 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.499 6.100 4.060 1.00 0.00 H new ATOM 107 N CYS A 9 1.097 3.678 1.387 1.00 0.00 N ATOM 108 CA CYS A 9 2.282 2.838 1.441 1.00 0.00 C ATOM 109 C CYS A 9 3.448 3.559 2.099 1.00 0.00 C ATOM 110 O CYS A 9 3.461 4.786 2.195 1.00 0.00 O ATOM 111 CB CYS A 9 2.674 2.389 0.036 1.00 0.00 C ATOM 112 SG CYS A 9 3.835 1.000 0.004 1.00 0.00 S ATOM 0 H CYS A 9 0.813 3.946 0.445 1.00 0.00 H new ATOM 0 HA CYS A 9 2.042 1.964 2.046 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.773 2.109 -0.509 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.118 3.232 -0.493 1.00 0.00 H new ATOM 0 HG CYS A 9 3.227 -0.082 0.390 1.00 0.00 H new ATOM 117 N GLN A 10 4.434 2.786 2.541 1.00 0.00 N ATOM 118 CA GLN A 10 5.612 3.348 3.180 1.00 0.00 C ATOM 119 C GLN A 10 6.871 2.991 2.395 1.00 0.00 C ATOM 120 O GLN A 10 7.941 2.798 2.974 1.00 0.00 O ATOM 121 CB GLN A 10 5.732 2.845 4.621 1.00 0.00 C ATOM 122 CG GLN A 10 4.402 2.765 5.354 1.00 0.00 C ATOM 123 CD GLN A 10 3.893 1.342 5.482 1.00 0.00 C ATOM 124 OE1 GLN A 10 4.198 0.646 6.450 1.00 0.00 O ATOM 125 NE2 GLN A 10 3.112 0.903 4.502 1.00 0.00 N ATOM 0 H GLN A 10 4.438 1.769 2.467 1.00 0.00 H new ATOM 0 HA GLN A 10 5.506 4.433 3.195 1.00 0.00 H new ATOM 0 HB2 GLN A 10 6.193 1.857 4.614 1.00 0.00 H new ATOM 0 HB3 GLN A 10 6.401 3.505 5.172 1.00 0.00 H new ATOM 0 HG2 GLN A 10 4.512 3.199 6.348 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.662 3.366 4.824 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.885 1.515 3.718 1.00 0.00 H new ATOM 0 HE22 GLN A 10 2.739 -0.046 4.533 1.00 0.00 H new ATOM 134 N HIS A 11 6.738 2.911 1.074 1.00 0.00 N ATOM 135 CA HIS A 11 7.861 2.588 0.206 1.00 0.00 C ATOM 136 C HIS A 11 7.829 3.491 -1.016 1.00 0.00 C ATOM 137 O HIS A 11 8.762 4.257 -1.264 1.00 0.00 O ATOM 138 CB HIS A 11 7.806 1.120 -0.222 1.00 0.00 C ATOM 139 CG HIS A 11 9.147 0.529 -0.503 1.00 0.00 C ATOM 140 ND1 HIS A 11 9.658 -0.551 0.190 1.00 0.00 N ATOM 141 CD2 HIS A 11 10.098 0.869 -1.409 1.00 0.00 C ATOM 142 CE1 HIS A 11 10.854 -0.846 -0.276 1.00 0.00 C ATOM 143 NE2 HIS A 11 11.146 0.000 -1.247 1.00 0.00 N ATOM 0 H HIS A 11 5.858 3.067 0.582 1.00 0.00 H new ATOM 0 HA HIS A 11 8.790 2.749 0.753 1.00 0.00 H new ATOM 0 HB2 HIS A 11 7.320 0.540 0.562 1.00 0.00 H new ATOM 0 HB3 HIS A 11 7.186 1.033 -1.114 1.00 0.00 H new ATOM 0 HD2 HIS A 11 10.040 1.675 -2.125 1.00 0.00 H new ATOM 0 HE1 HIS A 11 11.489 -1.645 0.077 1.00 0.00 H new ATOM 0 HE2 HIS A 11 12.010 0.006 -1.788 1.00 0.00 H new ATOM 152 N CYS A 12 6.732 3.417 -1.757 1.00 0.00 N ATOM 153 CA CYS A 12 6.547 4.242 -2.927 1.00 0.00 C ATOM 154 C CYS A 12 5.966 5.587 -2.512 1.00 0.00 C ATOM 155 O CYS A 12 6.280 6.620 -3.097 1.00 0.00 O ATOM 156 CB CYS A 12 5.615 3.548 -3.913 1.00 0.00 C ATOM 157 SG CYS A 12 4.083 2.919 -3.193 1.00 0.00 S ATOM 0 H CYS A 12 5.955 2.786 -1.560 1.00 0.00 H new ATOM 0 HA CYS A 12 7.510 4.402 -3.412 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.365 4.249 -4.709 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.150 2.718 -4.375 1.00 0.00 H new ATOM 0 HG CYS A 12 4.363 2.139 -2.191 1.00 0.00 H new ATOM 162 N THR A 13 5.126 5.544 -1.477 1.00 0.00 N ATOM 163 CA THR A 13 4.479 6.735 -0.918 1.00 0.00 C ATOM 164 C THR A 13 3.245 7.141 -1.724 1.00 0.00 C ATOM 165 O THR A 13 2.961 8.325 -1.898 1.00 0.00 O ATOM 166 CB THR A 13 5.476 7.902 -0.795 1.00 0.00 C ATOM 167 OG1 THR A 13 5.175 8.692 0.342 1.00 0.00 O ATOM 168 CG2 THR A 13 5.522 8.836 -1.992 1.00 0.00 C ATOM 0 H THR A 13 4.873 4.679 -1.000 1.00 0.00 H new ATOM 0 HA THR A 13 4.138 6.479 0.085 1.00 0.00 H new ATOM 0 HB THR A 13 6.449 7.416 -0.718 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.818 9.429 0.408 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.253 9.624 -1.811 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.808 8.274 -2.881 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.539 9.281 -2.144 1.00 0.00 H new ATOM 176 N PHE A 14 2.505 6.147 -2.194 1.00 0.00 N ATOM 177 CA PHE A 14 1.297 6.391 -2.960 1.00 0.00 C ATOM 178 C PHE A 14 0.095 5.783 -2.256 1.00 0.00 C ATOM 179 O PHE A 14 0.237 4.966 -1.347 1.00 0.00 O ATOM 180 CB PHE A 14 1.434 5.802 -4.361 1.00 0.00 C ATOM 181 CG PHE A 14 0.258 6.075 -5.255 1.00 0.00 C ATOM 182 CD1 PHE A 14 -0.074 7.372 -5.609 1.00 0.00 C ATOM 183 CD2 PHE A 14 -0.515 5.033 -5.741 1.00 0.00 C ATOM 184 CE1 PHE A 14 -1.155 7.625 -6.432 1.00 0.00 C ATOM 185 CE2 PHE A 14 -1.597 5.279 -6.564 1.00 0.00 C ATOM 186 CZ PHE A 14 -1.918 6.577 -6.910 1.00 0.00 C ATOM 0 H PHE A 14 2.724 5.160 -2.056 1.00 0.00 H new ATOM 0 HA PHE A 14 1.149 7.468 -3.042 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.333 6.205 -4.827 1.00 0.00 H new ATOM 0 HB3 PHE A 14 1.573 4.724 -4.279 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.519 8.195 -5.238 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.269 4.016 -5.473 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.403 8.641 -6.701 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.191 4.457 -6.936 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.764 6.772 -7.553 1.00 0.00 H new ATOM 196 N MET A 15 -1.087 6.182 -2.689 1.00 0.00 N ATOM 197 CA MET A 15 -2.323 5.672 -2.109 1.00 0.00 C ATOM 198 C MET A 15 -2.707 4.370 -2.778 1.00 0.00 C ATOM 199 O MET A 15 -2.358 4.122 -3.933 1.00 0.00 O ATOM 200 CB MET A 15 -3.450 6.696 -2.248 1.00 0.00 C ATOM 201 CG MET A 15 -4.753 6.257 -1.601 1.00 0.00 C ATOM 202 SD MET A 15 -5.787 7.649 -1.106 1.00 0.00 S ATOM 203 CE MET A 15 -6.052 8.452 -2.685 1.00 0.00 C ATOM 0 H MET A 15 -1.221 6.858 -3.441 1.00 0.00 H new ATOM 0 HA MET A 15 -2.160 5.490 -1.047 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.131 7.638 -1.801 1.00 0.00 H new ATOM 0 HB3 MET A 15 -3.626 6.889 -3.306 1.00 0.00 H new ATOM 0 HG2 MET A 15 -5.307 5.628 -2.298 1.00 0.00 H new ATOM 0 HG3 MET A 15 -4.532 5.645 -0.727 1.00 0.00 H new ATOM 0 HE1 MET A 15 -6.801 9.236 -2.573 1.00 0.00 H new ATOM 0 HE2 MET A 15 -5.116 8.891 -3.032 1.00 0.00 H new ATOM 0 HE3 MET A 15 -6.400 7.719 -3.412 1.00 0.00 H new ATOM 213 N ASN A 16 -3.393 3.522 -2.034 1.00 0.00 N ATOM 214 CA ASN A 16 -3.782 2.224 -2.540 1.00 0.00 C ATOM 215 C ASN A 16 -5.199 1.854 -2.109 1.00 0.00 C ATOM 216 O ASN A 16 -5.681 2.305 -1.074 1.00 0.00 O ATOM 217 CB ASN A 16 -2.786 1.201 -2.023 1.00 0.00 C ATOM 218 CG ASN A 16 -2.500 0.106 -3.023 1.00 0.00 C ATOM 219 OD1 ASN A 16 -3.005 -1.006 -2.905 1.00 0.00 O ATOM 220 ND2 ASN A 16 -1.677 0.418 -4.015 1.00 0.00 N ATOM 0 H ASN A 16 -3.691 3.711 -1.077 1.00 0.00 H new ATOM 0 HA ASN A 16 -3.778 2.245 -3.630 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.854 1.705 -1.767 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -3.171 0.757 -1.105 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.440 -0.280 -4.720 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.281 1.356 -4.073 1.00 0.00 H new ATOM 227 N GLN A 17 -5.860 1.025 -2.913 1.00 0.00 N ATOM 228 CA GLN A 17 -7.223 0.594 -2.619 1.00 0.00 C ATOM 229 C GLN A 17 -7.274 -0.270 -1.358 1.00 0.00 C ATOM 230 O GLN A 17 -6.251 -0.786 -0.907 1.00 0.00 O ATOM 231 CB GLN A 17 -7.798 -0.172 -3.801 1.00 0.00 C ATOM 232 CG GLN A 17 -8.484 0.713 -4.830 1.00 0.00 C ATOM 233 CD GLN A 17 -9.852 1.185 -4.378 1.00 0.00 C ATOM 234 OE1 GLN A 17 -10.794 0.397 -4.285 1.00 0.00 O ATOM 235 NE2 GLN A 17 -9.969 2.477 -4.095 1.00 0.00 N ATOM 0 H GLN A 17 -5.473 0.638 -3.774 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.825 1.485 -2.442 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -6.995 -0.725 -4.289 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.514 -0.907 -3.432 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -7.855 1.579 -5.035 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -8.585 0.164 -5.766 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -9.162 3.094 -4.186 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -10.866 2.852 -3.787 1.00 0.00 H new ATOM 244 N PRO A 18 -8.473 -0.433 -0.767 1.00 0.00 N ATOM 245 CA PRO A 18 -8.658 -1.232 0.451 1.00 0.00 C ATOM 246 C PRO A 18 -8.544 -2.736 0.201 1.00 0.00 C ATOM 247 O PRO A 18 -8.527 -3.527 1.144 1.00 0.00 O ATOM 248 CB PRO A 18 -10.079 -0.878 0.891 1.00 0.00 C ATOM 249 CG PRO A 18 -10.779 -0.499 -0.367 1.00 0.00 C ATOM 250 CD PRO A 18 -9.742 0.154 -1.238 1.00 0.00 C ATOM 0 HA PRO A 18 -7.891 -1.013 1.194 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -10.566 -1.724 1.376 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -10.079 -0.057 1.607 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -11.204 -1.375 -0.856 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -11.604 0.184 -0.164 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -9.914 -0.057 -2.293 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.749 1.238 -1.125 1.00 0.00 H new ATOM 258 N GLY A 19 -8.463 -3.126 -1.067 1.00 0.00 N ATOM 259 CA GLY A 19 -8.349 -4.534 -1.402 1.00 0.00 C ATOM 260 C GLY A 19 -6.983 -4.886 -1.958 1.00 0.00 C ATOM 261 O GLY A 19 -6.629 -6.060 -2.062 1.00 0.00 O ATOM 0 H GLY A 19 -8.474 -2.494 -1.867 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.542 -5.133 -0.512 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.114 -4.794 -2.133 1.00 0.00 H new ATOM 265 N THR A 20 -6.217 -3.863 -2.316 1.00 0.00 N ATOM 266 CA THR A 20 -4.883 -4.053 -2.865 1.00 0.00 C ATOM 267 C THR A 20 -3.830 -3.986 -1.772 1.00 0.00 C ATOM 268 O THR A 20 -2.929 -3.153 -1.821 1.00 0.00 O ATOM 269 CB THR A 20 -4.598 -2.984 -3.914 1.00 0.00 C ATOM 270 OG1 THR A 20 -5.186 -1.750 -3.541 1.00 0.00 O ATOM 271 CG2 THR A 20 -5.117 -3.338 -5.284 1.00 0.00 C ATOM 0 H THR A 20 -6.501 -2.887 -2.234 1.00 0.00 H new ATOM 0 HA THR A 20 -4.842 -5.040 -3.326 1.00 0.00 H new ATOM 0 HB THR A 20 -3.512 -2.909 -3.963 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.496 -1.154 -3.183 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.880 -2.535 -5.982 1.00 0.00 H new ATOM 0 HG22 THR A 20 -4.649 -4.262 -5.623 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.198 -3.474 -5.240 1.00 0.00 H new ATOM 279 N GLY A 21 -3.939 -4.870 -0.785 1.00 0.00 N ATOM 280 CA GLY A 21 -2.975 -4.884 0.299 1.00 0.00 C ATOM 281 C GLY A 21 -1.551 -4.752 -0.197 1.00 0.00 C ATOM 282 O GLY A 21 -0.697 -4.185 0.483 1.00 0.00 O ATOM 0 H GLY A 21 -4.674 -5.574 -0.717 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.194 -4.068 0.988 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.077 -5.812 0.861 1.00 0.00 H new ATOM 286 N HIS A 22 -1.298 -5.259 -1.398 1.00 0.00 N ATOM 287 CA HIS A 22 0.029 -5.172 -1.985 1.00 0.00 C ATOM 288 C HIS A 22 0.303 -3.728 -2.403 1.00 0.00 C ATOM 289 O HIS A 22 0.441 -2.861 -1.550 1.00 0.00 O ATOM 290 CB HIS A 22 0.159 -6.134 -3.170 1.00 0.00 C ATOM 291 CG HIS A 22 0.299 -7.568 -2.763 1.00 0.00 C ATOM 292 ND1 HIS A 22 -0.639 -8.230 -2.000 1.00 0.00 N ATOM 293 CD2 HIS A 22 1.276 -8.470 -3.019 1.00 0.00 C ATOM 294 CE1 HIS A 22 -0.245 -9.475 -1.802 1.00 0.00 C ATOM 295 NE2 HIS A 22 0.913 -9.647 -2.411 1.00 0.00 N ATOM 0 H HIS A 22 -1.991 -5.731 -1.979 1.00 0.00 H new ATOM 0 HA HIS A 22 0.774 -5.467 -1.246 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.717 -6.030 -3.810 1.00 0.00 H new ATOM 0 HB3 HIS A 22 1.025 -5.848 -3.767 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.173 -8.296 -3.594 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -0.780 -10.225 -1.238 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.451 -10.513 -2.428 1.00 0.00 H new ATOM 304 N CYS A 23 0.365 -3.457 -3.705 1.00 0.00 N ATOM 305 CA CYS A 23 0.598 -2.102 -4.185 1.00 0.00 C ATOM 306 C CYS A 23 0.754 -2.067 -5.699 1.00 0.00 C ATOM 307 O CYS A 23 1.180 -3.044 -6.316 1.00 0.00 O ATOM 308 CB CYS A 23 1.833 -1.493 -3.526 1.00 0.00 C ATOM 309 SG CYS A 23 1.550 0.148 -2.823 1.00 0.00 S ATOM 0 H CYS A 23 0.257 -4.155 -4.441 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.276 -1.510 -3.914 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.179 -2.161 -2.737 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.633 -1.429 -4.264 1.00 0.00 H new ATOM 0 HG CYS A 23 2.387 0.353 -1.849 1.00 0.00 H new ATOM 314 N GLU A 24 0.421 -0.925 -6.286 1.00 0.00 N ATOM 315 CA GLU A 24 0.535 -0.739 -7.723 1.00 0.00 C ATOM 316 C GLU A 24 1.722 0.165 -8.041 1.00 0.00 C ATOM 317 O GLU A 24 1.759 0.816 -9.084 1.00 0.00 O ATOM 318 CB GLU A 24 -0.754 -0.139 -8.288 1.00 0.00 C ATOM 319 CG GLU A 24 -1.577 -1.124 -9.102 1.00 0.00 C ATOM 320 CD GLU A 24 -0.949 -1.438 -10.445 1.00 0.00 C ATOM 321 OE1 GLU A 24 0.074 -2.155 -10.468 1.00 0.00 O ATOM 322 OE2 GLU A 24 -1.481 -0.970 -11.473 1.00 0.00 O ATOM 0 H GLU A 24 0.068 -0.110 -5.784 1.00 0.00 H new ATOM 0 HA GLU A 24 0.697 -1.711 -8.189 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.362 0.236 -7.465 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -0.503 0.717 -8.915 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.696 -2.048 -8.536 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.575 -0.716 -9.258 1.00 0.00 H new ATOM 329 N MET A 25 2.691 0.195 -7.129 1.00 0.00 N ATOM 330 CA MET A 25 3.881 1.011 -7.304 1.00 0.00 C ATOM 331 C MET A 25 5.122 0.188 -6.996 1.00 0.00 C ATOM 332 O MET A 25 5.976 -0.007 -7.861 1.00 0.00 O ATOM 333 CB MET A 25 3.822 2.243 -6.398 1.00 0.00 C ATOM 334 CG MET A 25 3.883 3.558 -7.158 1.00 0.00 C ATOM 335 SD MET A 25 2.249 4.239 -7.500 1.00 0.00 S ATOM 336 CE MET A 25 2.685 5.734 -8.385 1.00 0.00 C ATOM 0 H MET A 25 2.671 -0.339 -6.260 1.00 0.00 H new ATOM 0 HA MET A 25 3.928 1.348 -8.340 1.00 0.00 H new ATOM 0 HB2 MET A 25 2.901 2.212 -5.815 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.649 2.203 -5.690 1.00 0.00 H new ATOM 0 HG2 MET A 25 4.460 4.280 -6.581 1.00 0.00 H new ATOM 0 HG3 MET A 25 4.413 3.406 -8.098 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.777 6.268 -8.666 1.00 0.00 H new ATOM 0 HE2 MET A 25 3.297 6.370 -7.746 1.00 0.00 H new ATOM 0 HE3 MET A 25 3.246 5.475 -9.283 1.00 0.00 H new ATOM 346 N CYS A 26 5.218 -0.301 -5.762 1.00 0.00 N ATOM 347 CA CYS A 26 6.352 -1.106 -5.364 1.00 0.00 C ATOM 348 C CYS A 26 6.150 -2.567 -5.757 1.00 0.00 C ATOM 349 O CYS A 26 7.041 -3.187 -6.336 1.00 0.00 O ATOM 350 CB CYS A 26 6.578 -0.995 -3.860 1.00 0.00 C ATOM 351 SG CYS A 26 5.083 -1.124 -2.854 1.00 0.00 S ATOM 0 H CYS A 26 4.524 -0.151 -5.029 1.00 0.00 H new ATOM 0 HA CYS A 26 7.233 -0.730 -5.884 1.00 0.00 H new ATOM 0 HB2 CYS A 26 7.273 -1.776 -3.553 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.059 -0.040 -3.649 1.00 0.00 H new ATOM 0 HG CYS A 26 5.057 -0.154 -1.988 1.00 0.00 H new ATOM 356 N SER A 27 4.978 -3.112 -5.412 1.00 0.00 N ATOM 357 CA SER A 27 4.636 -4.510 -5.694 1.00 0.00 C ATOM 358 C SER A 27 4.949 -5.346 -4.470 1.00 0.00 C ATOM 359 O SER A 27 5.404 -6.486 -4.564 1.00 0.00 O ATOM 360 CB SER A 27 5.388 -5.049 -6.910 1.00 0.00 C ATOM 361 OG SER A 27 4.757 -6.207 -7.429 1.00 0.00 O ATOM 0 H SER A 27 4.241 -2.597 -4.930 1.00 0.00 H new ATOM 0 HA SER A 27 3.573 -4.565 -5.927 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.436 -4.281 -7.682 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.415 -5.285 -6.631 1.00 0.00 H new ATOM 0 HG SER A 27 4.664 -6.875 -6.718 1.00 0.00 H new ATOM 367 N LEU A 28 4.717 -4.738 -3.319 1.00 0.00 N ATOM 368 CA LEU A 28 4.974 -5.354 -2.042 1.00 0.00 C ATOM 369 C LEU A 28 3.687 -5.455 -1.234 1.00 0.00 C ATOM 370 O LEU A 28 2.660 -4.913 -1.630 1.00 0.00 O ATOM 371 CB LEU A 28 5.996 -4.503 -1.304 1.00 0.00 C ATOM 372 CG LEU A 28 7.443 -4.957 -1.432 1.00 0.00 C ATOM 373 CD1 LEU A 28 8.382 -3.958 -0.766 1.00 0.00 C ATOM 374 CD2 LEU A 28 7.644 -6.345 -0.837 1.00 0.00 C ATOM 0 H LEU A 28 4.341 -3.792 -3.251 1.00 0.00 H new ATOM 0 HA LEU A 28 5.359 -6.364 -2.184 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.921 -3.479 -1.669 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.732 -4.484 -0.247 1.00 0.00 H new ATOM 0 HG LEU A 28 7.679 -5.007 -2.495 1.00 0.00 H new ATOM 0 HD11 LEU A 28 9.411 -4.302 -0.869 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.275 -2.984 -1.244 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.132 -3.873 0.292 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.688 -6.639 -0.945 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.379 -6.330 0.220 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.009 -7.060 -1.360 1.00 0.00 H new ATOM 386 N PRO A 29 3.730 -6.145 -0.086 1.00 0.00 N ATOM 387 CA PRO A 29 2.564 -6.315 0.782 1.00 0.00 C ATOM 388 C PRO A 29 2.256 -5.061 1.596 1.00 0.00 C ATOM 389 O PRO A 29 3.090 -4.161 1.706 1.00 0.00 O ATOM 390 CB PRO A 29 2.978 -7.463 1.700 1.00 0.00 C ATOM 391 CG PRO A 29 4.464 -7.370 1.776 1.00 0.00 C ATOM 392 CD PRO A 29 4.926 -6.809 0.456 1.00 0.00 C ATOM 0 HA PRO A 29 1.655 -6.510 0.214 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.524 -7.365 2.686 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.662 -8.425 1.298 1.00 0.00 H new ATOM 0 HG2 PRO A 29 4.771 -6.726 2.600 1.00 0.00 H new ATOM 0 HG3 PRO A 29 4.905 -8.350 1.957 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.748 -6.106 0.587 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.282 -7.595 -0.209 1.00 0.00 H new ATOM 400 N ARG A 30 1.055 -5.010 2.166 1.00 0.00 N ATOM 401 CA ARG A 30 0.637 -3.872 2.974 1.00 0.00 C ATOM 402 C ARG A 30 1.372 -3.835 4.304 1.00 0.00 C ATOM 403 O ARG A 30 1.265 -2.871 5.060 1.00 0.00 O ATOM 404 CB ARG A 30 -0.872 -3.927 3.206 1.00 0.00 C ATOM 405 CG ARG A 30 -1.578 -2.602 2.962 1.00 0.00 C ATOM 406 CD ARG A 30 -2.541 -2.264 4.090 1.00 0.00 C ATOM 407 NE ARG A 30 -3.864 -1.899 3.588 1.00 0.00 N ATOM 408 CZ ARG A 30 -4.780 -1.255 4.309 1.00 0.00 C ATOM 409 NH1 ARG A 30 -4.520 -0.904 5.563 1.00 0.00 N ATOM 410 NH2 ARG A 30 -5.957 -0.962 3.776 1.00 0.00 N ATOM 0 H ARG A 30 0.354 -5.746 2.082 1.00 0.00 H new ATOM 0 HA ARG A 30 0.887 -2.960 2.431 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.304 -4.684 2.552 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.061 -4.246 4.231 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.838 -1.808 2.864 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.123 -2.648 2.019 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.630 -3.120 4.759 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.136 -1.440 4.678 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.100 -2.152 2.629 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.615 -1.127 5.978 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.225 -0.411 6.111 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.162 -1.230 2.813 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.658 -0.469 4.328 1.00 0.00 H new ATOM 424 N THR A 31 2.113 -4.893 4.580 1.00 0.00 N ATOM 425 CA THR A 31 2.865 -4.994 5.819 1.00 0.00 C ATOM 426 C THR A 31 4.166 -5.765 5.601 1.00 0.00 C ATOM 427 O THR A 31 4.163 -6.860 5.041 1.00 0.00 O ATOM 428 CB THR A 31 2.011 -5.680 6.888 1.00 0.00 C ATOM 429 OG1 THR A 31 0.945 -4.838 7.290 1.00 0.00 O ATOM 430 CG2 THR A 31 2.784 -6.063 8.134 1.00 0.00 C ATOM 0 H THR A 31 2.211 -5.698 3.961 1.00 0.00 H new ATOM 0 HA THR A 31 3.120 -3.989 6.157 1.00 0.00 H new ATOM 0 HB THR A 31 1.646 -6.593 6.417 1.00 0.00 H new ATOM 0 HG1 THR A 31 0.408 -5.293 7.972 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.112 -6.544 8.845 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.585 -6.753 7.868 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.211 -5.168 8.586 1.00 0.00 H new