USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 226 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 4 HIS : no HE2:sc= -5.7 K(o=-5.7,f=-6.7!) USER MOD Set 1.2: A 5 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 2 GLN : amide:sc= 0.0365 K(o=0.029,f=0.65) USER MOD Set 2.2: A 13 TYR OH : rot 30:sc= -0.0079 USER MOD Single : A 7 GLN : amide:sc= -3.06! K(o=-3.1!,f=-2.2) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -94:sc= -1.08 USER MOD Single : A 24 THR OG1 : rot 180:sc=-0.00176 USER MOD Single : A 26 GLN : amide:sc= -2.53! K(o=-2.5!,f=-1) USER MOD Single : A 29 ASN : amide:sc= -0.315 X(o=-0.31,f=-0.037) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 99:sc= -2.54! USER MOD Single : A 34 GLN : amide:sc= 0.101 K(o=0.1,f=-0.76) USER MOD ----------------------------------------------------------------- ATOM 15 N GLN A 2 -6.664 4.688 -1.283 1.00 0.00 N ATOM 16 CA GLN A 2 -6.206 4.527 -2.642 1.00 0.00 C ATOM 17 C GLN A 2 -6.964 3.400 -3.317 1.00 0.00 C ATOM 18 O GLN A 2 -8.190 3.391 -3.316 1.00 0.00 O ATOM 19 CB GLN A 2 -4.681 4.284 -2.609 1.00 0.00 C ATOM 20 CG GLN A 2 -4.213 3.127 -1.686 1.00 0.00 C ATOM 21 CD GLN A 2 -2.697 3.124 -1.696 1.00 0.00 C ATOM 22 OE1 GLN A 2 -2.130 2.813 -2.743 1.00 0.00 O ATOM 23 NE2 GLN A 2 -2.059 3.555 -0.595 1.00 0.00 N ATOM 0 HA GLN A 2 -6.399 5.424 -3.231 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.341 4.077 -3.624 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.190 5.203 -2.289 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -4.590 3.268 -0.673 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -4.601 2.172 -2.041 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -2.591 3.797 0.241 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.043 3.641 -0.595 1.00 0.00 H new ATOM 32 N SER A 3 -6.251 2.407 -3.861 1.00 0.00 N ATOM 33 CA SER A 3 -6.787 1.238 -4.527 1.00 0.00 C ATOM 34 C SER A 3 -6.375 -0.036 -3.806 1.00 0.00 C ATOM 35 O SER A 3 -5.703 -0.018 -2.779 1.00 0.00 O ATOM 36 CB SER A 3 -6.311 1.139 -5.995 1.00 0.00 C ATOM 0 H SER A 3 -5.231 2.408 -3.842 1.00 0.00 H new ATOM 0 HA SER A 3 -7.871 1.346 -4.509 1.00 0.00 H new ATOM 41 N HIS A 4 -6.796 -1.193 -4.347 1.00 0.00 N ATOM 42 CA HIS A 4 -6.370 -2.510 -3.908 1.00 0.00 C ATOM 43 C HIS A 4 -5.122 -2.862 -4.692 1.00 0.00 C ATOM 44 O HIS A 4 -5.075 -2.582 -5.884 1.00 0.00 O ATOM 45 CB HIS A 4 -7.459 -3.562 -4.250 1.00 0.00 C ATOM 46 CG HIS A 4 -7.192 -4.964 -3.767 1.00 0.00 C ATOM 47 ND1 HIS A 4 -8.054 -5.999 -4.026 1.00 0.00 N ATOM 48 CD2 HIS A 4 -6.222 -5.454 -2.966 1.00 0.00 C ATOM 49 CE1 HIS A 4 -7.623 -7.083 -3.391 1.00 0.00 C ATOM 50 NE2 HIS A 4 -6.513 -6.777 -2.762 1.00 0.00 N ATOM 0 H HIS A 4 -7.459 -1.226 -5.121 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.193 -2.507 -2.832 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -8.406 -3.227 -3.828 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -7.584 -3.589 -5.332 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -8.889 -5.945 -4.610 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.381 -4.909 -2.564 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -8.104 -8.050 -3.392 1.00 0.00 H new ATOM 59 N TYR A 5 -4.095 -3.434 -4.036 1.00 0.00 N ATOM 60 CA TYR A 5 -2.801 -3.796 -4.606 1.00 0.00 C ATOM 61 C TYR A 5 -1.911 -2.590 -4.816 1.00 0.00 C ATOM 62 O TYR A 5 -0.789 -2.707 -5.300 1.00 0.00 O ATOM 63 CB TYR A 5 -2.865 -4.723 -5.848 1.00 0.00 C ATOM 64 CG TYR A 5 -3.629 -5.982 -5.531 1.00 0.00 C ATOM 65 CD1 TYR A 5 -3.033 -7.036 -4.814 1.00 0.00 C ATOM 66 CD2 TYR A 5 -4.944 -6.139 -5.998 1.00 0.00 C ATOM 67 CE1 TYR A 5 -3.753 -8.211 -4.545 1.00 0.00 C ATOM 68 CE2 TYR A 5 -5.646 -7.329 -5.770 1.00 0.00 C ATOM 69 CZ TYR A 5 -5.058 -8.355 -5.023 1.00 0.00 C ATOM 70 OH TYR A 5 -5.814 -9.496 -4.691 1.00 0.00 O ATOM 0 H TYR A 5 -4.157 -3.664 -3.044 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.329 -4.417 -3.844 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.344 -4.199 -6.675 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.856 -4.976 -6.172 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.014 -6.940 -4.468 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.419 -5.334 -6.539 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.298 -9.003 -3.969 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.641 -7.455 -6.171 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.700 -9.434 -5.106 1.00 0.00 H new ATOM 80 N GLY A 6 -2.383 -1.408 -4.361 1.00 0.00 N ATOM 81 CA GLY A 6 -1.659 -0.149 -4.427 1.00 0.00 C ATOM 82 C GLY A 6 -0.571 -0.104 -3.421 1.00 0.00 C ATOM 83 O GLY A 6 -0.504 -0.948 -2.538 1.00 0.00 O ATOM 0 H GLY A 6 -3.303 -1.316 -3.929 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.241 -0.019 -5.425 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.348 0.679 -4.259 1.00 0.00 H new ATOM 87 N GLN A 7 0.304 0.896 -3.500 1.00 0.00 N ATOM 88 CA GLN A 7 1.426 1.008 -2.599 1.00 0.00 C ATOM 89 C GLN A 7 1.014 1.896 -1.442 1.00 0.00 C ATOM 90 O GLN A 7 0.454 2.947 -1.674 1.00 0.00 O ATOM 91 CB GLN A 7 2.610 1.640 -3.360 1.00 0.00 C ATOM 92 CG GLN A 7 3.950 1.540 -2.604 1.00 0.00 C ATOM 93 CD GLN A 7 5.103 2.038 -3.472 1.00 0.00 C ATOM 94 OE1 GLN A 7 5.064 2.024 -4.699 1.00 0.00 O ATOM 95 NE2 GLN A 7 6.210 2.461 -2.826 1.00 0.00 N ATOM 0 H GLN A 7 0.247 1.644 -4.191 1.00 0.00 H new ATOM 0 HA GLN A 7 1.726 0.030 -2.222 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.711 1.151 -4.329 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.389 2.690 -3.554 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.900 2.127 -1.687 1.00 0.00 H new ATOM 0 HG3 GLN A 7 4.131 0.506 -2.311 1.00 0.00 H new ATOM 0 HE21 GLN A 7 6.234 2.469 -1.806 1.00 0.00 H new ATOM 0 HE22 GLN A 7 7.023 2.772 -3.358 1.00 0.00 H new ATOM 104 N CYS A 8 1.229 1.534 -0.168 1.00 0.00 N ATOM 105 CA CYS A 8 0.834 2.403 0.941 1.00 0.00 C ATOM 106 C CYS A 8 1.971 2.751 1.876 1.00 0.00 C ATOM 107 O CYS A 8 1.792 3.451 2.866 1.00 0.00 O ATOM 108 CB CYS A 8 -0.314 1.762 1.753 1.00 0.00 C ATOM 109 SG CYS A 8 0.149 0.250 2.665 1.00 0.00 S ATOM 0 H CYS A 8 1.668 0.657 0.113 1.00 0.00 H new ATOM 0 HA CYS A 8 0.501 3.333 0.480 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.693 2.497 2.463 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.133 1.524 1.074 1.00 0.00 H new ATOM 114 N GLY A 9 3.190 2.267 1.592 1.00 0.00 N ATOM 115 CA GLY A 9 4.267 2.433 2.562 1.00 0.00 C ATOM 116 C GLY A 9 5.611 2.083 2.022 1.00 0.00 C ATOM 117 O GLY A 9 6.359 1.319 2.608 1.00 0.00 O ATOM 0 H GLY A 9 3.443 1.778 0.733 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.280 3.467 2.905 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.060 1.811 3.433 1.00 0.00 H new ATOM 121 N GLY A 10 5.993 2.622 0.861 1.00 0.00 N ATOM 122 CA GLY A 10 7.364 2.445 0.404 1.00 0.00 C ATOM 123 C GLY A 10 7.977 3.791 0.378 1.00 0.00 C ATOM 124 O GLY A 10 7.267 4.778 0.252 1.00 0.00 O ATOM 0 H GLY A 10 5.392 3.166 0.242 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.913 1.782 1.073 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.387 1.989 -0.586 1.00 0.00 H new ATOM 128 N ILE A 11 9.313 3.861 0.407 1.00 0.00 N ATOM 129 CA ILE A 11 10.099 5.084 0.264 1.00 0.00 C ATOM 130 C ILE A 11 9.697 5.942 -0.937 1.00 0.00 C ATOM 131 O ILE A 11 9.687 7.167 -0.882 1.00 0.00 O ATOM 132 CB ILE A 11 11.578 4.690 0.202 1.00 0.00 C ATOM 133 CG1 ILE A 11 12.087 4.274 1.608 1.00 0.00 C ATOM 134 CG2 ILE A 11 12.463 5.786 -0.441 1.00 0.00 C ATOM 135 CD1 ILE A 11 12.632 5.444 2.436 1.00 0.00 C ATOM 0 H ILE A 11 9.895 3.033 0.536 1.00 0.00 H new ATOM 0 HA ILE A 11 9.903 5.718 1.129 1.00 0.00 H new ATOM 0 HB ILE A 11 11.660 3.825 -0.457 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.271 3.802 2.155 1.00 0.00 H new ATOM 0 HG13 ILE A 11 12.870 3.525 1.494 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.500 5.452 -0.458 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.125 5.975 -1.460 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.387 6.704 0.142 1.00 0.00 H new ATOM 0 HD11 ILE A 11 12.969 5.078 3.406 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.469 5.903 1.910 1.00 0.00 H new ATOM 0 HD13 ILE A 11 11.845 6.184 2.581 1.00 0.00 H new ATOM 147 N GLY A 12 9.309 5.294 -2.055 1.00 0.00 N ATOM 148 CA GLY A 12 8.787 5.966 -3.242 1.00 0.00 C ATOM 149 C GLY A 12 7.286 6.109 -3.276 1.00 0.00 C ATOM 150 O GLY A 12 6.695 6.093 -4.349 1.00 0.00 O ATOM 0 H GLY A 12 9.354 4.279 -2.150 1.00 0.00 H new ATOM 0 HA2 GLY A 12 9.234 6.958 -3.308 1.00 0.00 H new ATOM 0 HA3 GLY A 12 9.106 5.413 -4.126 1.00 0.00 H new ATOM 154 N TYR A 13 6.613 6.222 -2.119 1.00 0.00 N ATOM 155 CA TYR A 13 5.182 6.429 -2.063 1.00 0.00 C ATOM 156 C TYR A 13 4.829 7.591 -1.145 1.00 0.00 C ATOM 157 O TYR A 13 5.081 7.566 0.055 1.00 0.00 O ATOM 158 CB TYR A 13 4.457 5.152 -1.575 1.00 0.00 C ATOM 159 CG TYR A 13 2.981 5.306 -1.721 1.00 0.00 C ATOM 160 CD1 TYR A 13 2.418 5.289 -3.008 1.00 0.00 C ATOM 161 CD2 TYR A 13 2.160 5.498 -0.605 1.00 0.00 C ATOM 162 CE1 TYR A 13 1.045 5.491 -3.185 1.00 0.00 C ATOM 163 CE2 TYR A 13 0.790 5.702 -0.793 1.00 0.00 C ATOM 164 CZ TYR A 13 0.236 5.716 -2.075 1.00 0.00 C ATOM 165 OH TYR A 13 -1.153 5.791 -2.250 1.00 0.00 O ATOM 0 H TYR A 13 7.059 6.170 -1.203 1.00 0.00 H new ATOM 0 HA TYR A 13 4.850 6.665 -3.074 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.798 4.290 -2.149 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.708 4.960 -0.532 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.050 5.119 -3.867 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.580 5.489 0.390 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.616 5.472 -4.176 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.151 5.851 0.065 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.418 5.230 -3.008 1.00 0.00 H new ATOM 175 N SER A 14 4.171 8.618 -1.705 1.00 0.00 N ATOM 176 CA SER A 14 3.779 9.824 -0.986 1.00 0.00 C ATOM 177 C SER A 14 2.270 9.957 -0.931 1.00 0.00 C ATOM 178 O SER A 14 1.718 11.034 -1.135 1.00 0.00 O ATOM 179 CB SER A 14 4.315 11.117 -1.661 1.00 0.00 C ATOM 180 OG SER A 14 5.740 11.128 -1.739 1.00 0.00 O ATOM 0 H SER A 14 3.895 8.627 -2.687 1.00 0.00 H new ATOM 0 HA SER A 14 4.206 9.720 0.011 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.896 11.203 -2.664 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.976 11.987 -1.099 1.00 0.00 H new ATOM 0 HG SER A 14 6.038 11.956 -2.171 1.00 0.00 H new ATOM 186 N GLY A 15 1.549 8.850 -0.697 1.00 0.00 N ATOM 187 CA GLY A 15 0.092 8.846 -0.618 1.00 0.00 C ATOM 188 C GLY A 15 -0.412 8.396 0.737 1.00 0.00 C ATOM 189 O GLY A 15 0.295 8.504 1.735 1.00 0.00 O ATOM 0 H GLY A 15 1.969 7.931 -0.557 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.283 9.848 -0.828 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.309 8.188 -1.389 1.00 0.00 H new ATOM 193 N PRO A 16 -1.644 7.901 0.840 1.00 0.00 N ATOM 194 CA PRO A 16 -2.188 7.315 2.066 1.00 0.00 C ATOM 195 C PRO A 16 -1.425 6.166 2.727 1.00 0.00 C ATOM 196 O PRO A 16 -0.536 5.564 2.153 1.00 0.00 O ATOM 197 CB PRO A 16 -3.597 6.846 1.671 1.00 0.00 C ATOM 198 CG PRO A 16 -3.704 7.010 0.148 1.00 0.00 C ATOM 199 CD PRO A 16 -2.667 8.069 -0.192 1.00 0.00 C ATOM 0 HA PRO A 16 -2.134 8.081 2.840 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.755 5.807 1.961 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.359 7.438 2.179 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.498 6.072 -0.368 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.705 7.324 -0.149 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.256 7.920 -1.190 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.096 9.071 -0.170 1.00 0.00 H new ATOM 207 N THR A 17 -1.822 5.789 3.950 1.00 0.00 N ATOM 208 CA THR A 17 -1.137 4.746 4.729 1.00 0.00 C ATOM 209 C THR A 17 -2.085 3.630 5.078 1.00 0.00 C ATOM 210 O THR A 17 -1.808 2.746 5.879 1.00 0.00 O ATOM 211 CB THR A 17 -0.573 5.309 6.016 1.00 0.00 C ATOM 212 OG1 THR A 17 -1.490 6.243 6.577 1.00 0.00 O ATOM 213 CG2 THR A 17 0.711 6.074 5.658 1.00 0.00 C ATOM 0 H THR A 17 -2.626 6.197 4.427 1.00 0.00 H new ATOM 0 HA THR A 17 -0.326 4.365 4.109 1.00 0.00 H new ATOM 0 HB THR A 17 -0.386 4.503 6.726 1.00 0.00 H new ATOM 0 HG1 THR A 17 -1.121 6.603 7.410 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.148 6.496 6.563 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.424 5.392 5.195 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.473 6.878 4.961 1.00 0.00 H new ATOM 221 N VAL A 18 -3.263 3.660 4.446 1.00 0.00 N ATOM 222 CA VAL A 18 -4.295 2.661 4.598 1.00 0.00 C ATOM 223 C VAL A 18 -4.547 2.265 3.160 1.00 0.00 C ATOM 224 O VAL A 18 -3.797 2.630 2.249 1.00 0.00 O ATOM 225 CB VAL A 18 -5.590 3.178 5.256 1.00 0.00 C ATOM 226 CG1 VAL A 18 -6.409 1.990 5.823 1.00 0.00 C ATOM 227 CG2 VAL A 18 -5.318 4.233 6.356 1.00 0.00 C ATOM 0 H VAL A 18 -3.520 4.406 3.799 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.987 1.853 5.262 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.171 3.679 4.482 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.322 2.365 6.286 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.667 1.307 5.014 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.815 1.462 6.569 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.264 4.563 6.786 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.698 3.793 7.137 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.800 5.087 5.921 1.00 0.00 H new ATOM 237 N CYS A 19 -5.647 1.562 2.869 1.00 0.00 N ATOM 238 CA CYS A 19 -5.869 1.005 1.561 1.00 0.00 C ATOM 239 C CYS A 19 -7.352 1.035 1.206 1.00 0.00 C ATOM 240 O CYS A 19 -8.191 0.948 2.081 1.00 0.00 O ATOM 241 CB CYS A 19 -5.419 -0.441 1.625 1.00 0.00 C ATOM 242 SG CYS A 19 -3.805 -0.731 2.347 1.00 0.00 S ATOM 0 H CYS A 19 -6.393 1.373 3.538 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.324 1.577 0.810 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.157 -1.005 2.195 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.420 -0.846 0.613 1.00 0.00 H new ATOM 247 N ALA A 20 -7.763 1.212 -0.071 1.00 0.00 N ATOM 248 CA ALA A 20 -9.174 1.232 -0.493 1.00 0.00 C ATOM 249 C ALA A 20 -10.202 0.282 0.149 1.00 0.00 C ATOM 250 O ALA A 20 -10.149 -0.927 -0.038 1.00 0.00 O ATOM 251 CB ALA A 20 -9.245 0.975 -2.004 1.00 0.00 C ATOM 0 H ALA A 20 -7.111 1.346 -0.844 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.476 2.220 -0.145 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.286 0.988 -2.327 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.692 1.752 -2.532 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.807 0.002 -2.229 1.00 0.00 H new ATOM 257 N SER A 21 -11.230 0.796 0.847 1.00 0.00 N ATOM 258 CA SER A 21 -12.231 -0.051 1.498 1.00 0.00 C ATOM 259 C SER A 21 -11.639 -1.087 2.466 1.00 0.00 C ATOM 260 O SER A 21 -10.777 -0.773 3.273 1.00 0.00 O ATOM 261 CB SER A 21 -13.171 -0.730 0.464 1.00 0.00 C ATOM 262 OG SER A 21 -13.518 0.183 -0.577 1.00 0.00 O ATOM 0 H SER A 21 -11.385 1.796 0.972 1.00 0.00 H new ATOM 0 HA SER A 21 -12.823 0.629 2.111 1.00 0.00 H new ATOM 0 HB2 SER A 21 -12.680 -1.605 0.038 1.00 0.00 H new ATOM 0 HB3 SER A 21 -14.074 -1.082 0.962 1.00 0.00 H new ATOM 0 HG SER A 21 -14.109 -0.263 -1.219 1.00 0.00 H new ATOM 268 N GLY A 22 -12.066 -2.363 2.417 1.00 0.00 N ATOM 269 CA GLY A 22 -11.520 -3.423 3.268 1.00 0.00 C ATOM 270 C GLY A 22 -10.229 -4.024 2.780 1.00 0.00 C ATOM 271 O GLY A 22 -10.068 -5.237 2.807 1.00 0.00 O ATOM 0 H GLY A 22 -12.800 -2.682 1.784 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.361 -3.021 4.268 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.262 -4.216 3.357 1.00 0.00 H new ATOM 275 N THR A 23 -9.286 -3.192 2.317 1.00 0.00 N ATOM 276 CA THR A 23 -7.958 -3.648 1.909 1.00 0.00 C ATOM 277 C THR A 23 -6.971 -3.385 3.059 1.00 0.00 C ATOM 278 O THR A 23 -7.101 -2.419 3.811 1.00 0.00 O ATOM 279 CB THR A 23 -7.460 -3.070 0.574 1.00 0.00 C ATOM 280 OG1 THR A 23 -7.638 -1.690 0.497 1.00 0.00 O ATOM 281 CG2 THR A 23 -8.252 -3.531 -0.659 1.00 0.00 C ATOM 0 H THR A 23 -9.426 -2.187 2.216 1.00 0.00 H new ATOM 0 HA THR A 23 -8.029 -4.718 1.712 1.00 0.00 H new ATOM 0 HB THR A 23 -6.423 -3.407 0.563 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.491 -1.494 0.056 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.830 -3.074 -1.554 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.194 -4.616 -0.744 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.295 -3.231 -0.555 1.00 0.00 H new ATOM 289 N THR A 24 -5.966 -4.258 3.267 1.00 0.00 N ATOM 290 CA THR A 24 -4.952 -4.158 4.343 1.00 0.00 C ATOM 291 C THR A 24 -3.611 -3.682 3.810 1.00 0.00 C ATOM 292 O THR A 24 -3.351 -3.868 2.639 1.00 0.00 O ATOM 293 CB THR A 24 -4.739 -5.502 5.069 1.00 0.00 C ATOM 294 OG1 THR A 24 -3.570 -5.594 5.887 1.00 0.00 O ATOM 295 CG2 THR A 24 -4.615 -6.622 4.028 1.00 0.00 C ATOM 0 H THR A 24 -5.831 -5.078 2.675 1.00 0.00 H new ATOM 0 HA THR A 24 -5.345 -3.428 5.051 1.00 0.00 H new ATOM 0 HB THR A 24 -5.604 -5.590 5.726 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.530 -6.481 6.302 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.464 -7.575 4.535 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.527 -6.668 3.433 1.00 0.00 H new ATOM 0 HG23 THR A 24 -3.766 -6.420 3.375 1.00 0.00 H new ATOM 303 N CYS A 25 -2.711 -3.077 4.626 1.00 0.00 N ATOM 304 CA CYS A 25 -1.360 -2.666 4.237 1.00 0.00 C ATOM 305 C CYS A 25 -0.348 -3.727 4.660 1.00 0.00 C ATOM 306 O CYS A 25 -0.113 -3.911 5.852 1.00 0.00 O ATOM 307 CB CYS A 25 -0.937 -1.359 4.988 1.00 0.00 C ATOM 308 SG CYS A 25 -1.261 0.190 4.115 1.00 0.00 S ATOM 0 H CYS A 25 -2.923 -2.860 5.600 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.372 -2.517 3.157 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.455 -1.329 5.946 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.130 -1.416 5.204 1.00 0.00 H new ATOM 313 N GLN A 26 0.311 -4.422 3.712 1.00 0.00 N ATOM 314 CA GLN A 26 1.360 -5.381 4.024 1.00 0.00 C ATOM 315 C GLN A 26 2.669 -4.995 3.350 1.00 0.00 C ATOM 316 O GLN A 26 2.721 -4.319 2.323 1.00 0.00 O ATOM 317 CB GLN A 26 0.992 -6.840 3.654 1.00 0.00 C ATOM 318 CG GLN A 26 -0.299 -7.340 4.359 1.00 0.00 C ATOM 319 CD GLN A 26 -0.638 -8.792 3.996 1.00 0.00 C ATOM 320 OE1 GLN A 26 0.166 -9.704 4.173 1.00 0.00 O ATOM 321 NE2 GLN A 26 -1.859 -9.036 3.469 1.00 0.00 N ATOM 0 H GLN A 26 0.123 -4.326 2.714 1.00 0.00 H new ATOM 0 HA GLN A 26 1.479 -5.346 5.107 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.861 -6.913 2.574 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.821 -7.496 3.919 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.175 -7.258 5.439 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.133 -6.695 4.084 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.516 -8.269 3.328 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.123 -9.987 3.213 1.00 0.00 H new ATOM 330 N VAL A 27 3.794 -5.406 3.950 1.00 0.00 N ATOM 331 CA VAL A 27 5.121 -5.032 3.504 1.00 0.00 C ATOM 332 C VAL A 27 5.781 -6.178 2.768 1.00 0.00 C ATOM 333 O VAL A 27 5.672 -7.340 3.146 1.00 0.00 O ATOM 334 CB VAL A 27 5.992 -4.541 4.656 1.00 0.00 C ATOM 335 CG1 VAL A 27 7.444 -4.285 4.190 1.00 0.00 C ATOM 336 CG2 VAL A 27 5.354 -3.267 5.249 1.00 0.00 C ATOM 0 H VAL A 27 3.796 -6.015 4.768 1.00 0.00 H new ATOM 0 HA VAL A 27 5.011 -4.198 2.811 1.00 0.00 H new ATOM 0 HB VAL A 27 6.044 -5.309 5.428 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.040 -3.936 5.033 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.870 -5.210 3.802 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.446 -3.528 3.406 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.966 -2.904 6.075 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.292 -2.499 4.478 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.353 -3.497 5.614 1.00 0.00 H new ATOM 346 N LEU A 28 6.461 -5.845 1.659 1.00 0.00 N ATOM 347 CA LEU A 28 7.139 -6.776 0.790 1.00 0.00 C ATOM 348 C LEU A 28 8.620 -6.526 0.988 1.00 0.00 C ATOM 349 O LEU A 28 9.382 -7.377 1.436 1.00 0.00 O ATOM 350 CB LEU A 28 6.775 -6.555 -0.713 1.00 0.00 C ATOM 351 CG LEU A 28 5.283 -6.304 -1.055 1.00 0.00 C ATOM 352 CD1 LEU A 28 4.360 -7.408 -0.538 1.00 0.00 C ATOM 353 CD2 LEU A 28 4.768 -4.943 -0.579 1.00 0.00 C ATOM 0 H LEU A 28 6.547 -4.878 1.345 1.00 0.00 H new ATOM 0 HA LEU A 28 6.845 -7.796 1.036 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.352 -5.706 -1.078 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.107 -7.430 -1.272 1.00 0.00 H new ATOM 0 HG LEU A 28 5.256 -6.310 -2.145 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.330 -7.177 -0.808 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.647 -8.360 -0.984 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.445 -7.475 0.547 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.718 -4.835 -0.852 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.870 -4.874 0.504 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.348 -4.149 -1.050 1.00 0.00 H new ATOM 365 N ASN A 29 9.059 -5.286 0.687 1.00 0.00 N ATOM 366 CA ASN A 29 10.456 -4.919 0.705 1.00 0.00 C ATOM 367 C ASN A 29 10.576 -3.688 1.598 1.00 0.00 C ATOM 368 O ASN A 29 9.595 -2.964 1.735 1.00 0.00 O ATOM 369 CB ASN A 29 11.013 -4.569 -0.719 1.00 0.00 C ATOM 370 CG ASN A 29 10.399 -5.438 -1.820 1.00 0.00 C ATOM 371 OD1 ASN A 29 10.310 -6.656 -1.730 1.00 0.00 O ATOM 372 ND2 ASN A 29 9.936 -4.800 -2.921 1.00 0.00 N ATOM 0 H ASN A 29 8.437 -4.521 0.426 1.00 0.00 H new ATOM 0 HA ASN A 29 11.038 -5.765 1.070 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.813 -3.520 -0.936 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.096 -4.695 -0.723 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.511 -5.334 -3.679 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.012 -3.785 -2.992 1.00 0.00 H new ATOM 379 N PRO A 30 11.714 -3.318 2.174 1.00 0.00 N ATOM 380 CA PRO A 30 11.823 -2.129 3.034 1.00 0.00 C ATOM 381 C PRO A 30 11.550 -0.830 2.283 1.00 0.00 C ATOM 382 O PRO A 30 11.301 0.210 2.879 1.00 0.00 O ATOM 383 CB PRO A 30 13.275 -2.176 3.552 1.00 0.00 C ATOM 384 CG PRO A 30 13.717 -3.640 3.415 1.00 0.00 C ATOM 385 CD PRO A 30 12.878 -4.197 2.266 1.00 0.00 C ATOM 0 HA PRO A 30 11.081 -2.143 3.833 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.920 -1.516 2.971 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.332 -1.845 4.589 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.783 -3.712 3.198 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.541 -4.194 4.337 1.00 0.00 H new ATOM 0 HD2 PRO A 30 13.442 -4.201 1.333 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.578 -5.227 2.461 1.00 0.00 H new ATOM 393 N TYR A 31 11.630 -0.883 0.947 1.00 0.00 N ATOM 394 CA TYR A 31 11.410 0.233 0.057 1.00 0.00 C ATOM 395 C TYR A 31 10.045 0.158 -0.627 1.00 0.00 C ATOM 396 O TYR A 31 9.708 1.005 -1.453 1.00 0.00 O ATOM 397 CB TYR A 31 12.563 0.285 -0.987 1.00 0.00 C ATOM 398 CG TYR A 31 13.832 0.740 -0.303 1.00 0.00 C ATOM 399 CD1 TYR A 31 14.665 -0.157 0.392 1.00 0.00 C ATOM 400 CD2 TYR A 31 14.194 2.096 -0.346 1.00 0.00 C ATOM 401 CE1 TYR A 31 15.790 0.309 1.090 1.00 0.00 C ATOM 402 CE2 TYR A 31 15.312 2.566 0.357 1.00 0.00 C ATOM 403 CZ TYR A 31 16.101 1.671 1.085 1.00 0.00 C ATOM 404 OH TYR A 31 17.203 2.131 1.828 1.00 0.00 O ATOM 0 H TYR A 31 11.859 -1.744 0.451 1.00 0.00 H new ATOM 0 HA TYR A 31 11.410 1.152 0.643 1.00 0.00 H new ATOM 0 HB2 TYR A 31 12.709 -0.698 -1.435 1.00 0.00 H new ATOM 0 HB3 TYR A 31 12.307 0.969 -1.796 1.00 0.00 H new ATOM 0 HD1 TYR A 31 14.437 -1.213 0.388 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.603 2.787 -0.929 1.00 0.00 H new ATOM 0 HE1 TYR A 31 16.415 -0.386 1.631 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.563 3.616 0.336 1.00 0.00 H new ATOM 0 HH TYR A 31 17.288 3.101 1.721 1.00 0.00 H new ATOM 414 N TYR A 32 9.202 -0.845 -0.296 1.00 0.00 N ATOM 415 CA TYR A 32 7.913 -1.018 -0.944 1.00 0.00 C ATOM 416 C TYR A 32 6.896 -1.690 -0.016 1.00 0.00 C ATOM 417 O TYR A 32 7.157 -2.721 0.598 1.00 0.00 O ATOM 418 CB TYR A 32 8.097 -1.822 -2.268 1.00 0.00 C ATOM 419 CG TYR A 32 6.808 -2.055 -3.015 1.00 0.00 C ATOM 420 CD1 TYR A 32 6.213 -1.025 -3.756 1.00 0.00 C ATOM 421 CD2 TYR A 32 6.188 -3.311 -2.998 1.00 0.00 C ATOM 422 CE1 TYR A 32 4.963 -1.215 -4.371 1.00 0.00 C ATOM 423 CE2 TYR A 32 4.945 -3.506 -3.613 1.00 0.00 C ATOM 424 CZ TYR A 32 4.314 -2.447 -4.263 1.00 0.00 C ATOM 425 OH TYR A 32 3.024 -2.649 -4.787 1.00 0.00 O ATOM 0 H TYR A 32 9.406 -1.542 0.421 1.00 0.00 H new ATOM 0 HA TYR A 32 7.511 -0.034 -1.183 1.00 0.00 H new ATOM 0 HB2 TYR A 32 8.791 -1.286 -2.916 1.00 0.00 H new ATOM 0 HB3 TYR A 32 8.554 -2.785 -2.039 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.719 -0.076 -3.856 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.675 -4.139 -2.504 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.505 -0.409 -4.926 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.475 -4.478 -3.584 1.00 0.00 H new ATOM 0 HH TYR A 32 2.741 -3.571 -4.614 1.00 0.00 H new ATOM 435 N SER A 33 5.666 -1.165 0.078 1.00 0.00 N ATOM 436 CA SER A 33 4.609 -1.820 0.843 1.00 0.00 C ATOM 437 C SER A 33 3.326 -1.614 0.116 1.00 0.00 C ATOM 438 O SER A 33 3.096 -0.519 -0.388 1.00 0.00 O ATOM 439 CB SER A 33 4.413 -1.290 2.267 1.00 0.00 C ATOM 440 OG SER A 33 5.643 -1.383 2.971 1.00 0.00 O ATOM 0 H SER A 33 5.384 -0.291 -0.367 1.00 0.00 H new ATOM 0 HA SER A 33 4.906 -2.865 0.936 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.073 -0.255 2.239 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.642 -1.865 2.780 1.00 0.00 H new ATOM 0 HG SER A 33 6.088 -0.510 2.969 1.00 0.00 H new ATOM 446 N GLN A 34 2.471 -2.642 0.022 1.00 0.00 N ATOM 447 CA GLN A 34 1.310 -2.625 -0.839 1.00 0.00 C ATOM 448 C GLN A 34 0.108 -3.098 -0.069 1.00 0.00 C ATOM 449 O GLN A 34 0.199 -3.586 1.053 1.00 0.00 O ATOM 450 CB GLN A 34 1.471 -3.513 -2.111 1.00 0.00 C ATOM 451 CG GLN A 34 0.910 -4.959 -2.037 1.00 0.00 C ATOM 452 CD GLN A 34 1.188 -5.779 -3.295 1.00 0.00 C ATOM 453 OE1 GLN A 34 1.958 -6.736 -3.282 1.00 0.00 O ATOM 454 NE2 GLN A 34 0.518 -5.425 -4.414 1.00 0.00 N ATOM 0 H GLN A 34 2.578 -3.508 0.550 1.00 0.00 H new ATOM 0 HA GLN A 34 1.187 -1.595 -1.175 1.00 0.00 H new ATOM 0 HB2 GLN A 34 0.986 -3.004 -2.943 1.00 0.00 H new ATOM 0 HB3 GLN A 34 2.533 -3.573 -2.350 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.346 -5.467 -1.177 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.166 -4.916 -1.870 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.116 -4.626 -4.398 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.646 -5.957 -5.275 1.00 0.00 H new ATOM 463 N CYS A 35 -1.078 -2.936 -0.673 1.00 0.00 N ATOM 464 CA CYS A 35 -2.326 -3.264 -0.037 1.00 0.00 C ATOM 465 C CYS A 35 -3.132 -4.420 -0.595 1.00 0.00 C ATOM 466 O CYS A 35 -3.179 -4.648 -1.796 1.00 0.00 O ATOM 467 CB CYS A 35 -3.281 -2.083 -0.129 1.00 0.00 C ATOM 468 SG CYS A 35 -2.667 -0.623 0.716 1.00 0.00 S ATOM 0 H CYS A 35 -1.180 -2.571 -1.620 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.991 -3.541 0.962 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.455 -1.844 -1.178 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.243 -2.366 0.297 1.00 0.00 H new ATOM 473 N LEU A 36 -3.854 -5.147 0.268 1.00 0.00 N ATOM 474 CA LEU A 36 -4.548 -6.362 -0.089 1.00 0.00 C ATOM 475 C LEU A 36 -5.994 -6.315 0.444 1.00 0.00 C ATOM 476 O LEU A 36 -6.249 -6.631 1.625 1.00 0.00 O ATOM 477 CB LEU A 36 -3.874 -7.671 0.386 1.00 0.00 C ATOM 478 CG LEU A 36 -2.341 -7.737 0.245 1.00 0.00 C ATOM 479 CD1 LEU A 36 -1.840 -7.479 -1.182 1.00 0.00 C ATOM 480 CD2 LEU A 36 -1.636 -6.825 1.259 1.00 0.00 C ATOM 481 OXT LEU A 36 -6.887 -5.951 -0.349 1.00 0.00 O ATOM 0 H LEU A 36 -3.966 -4.891 1.249 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.522 -6.393 -1.178 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.129 -7.827 1.434 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -4.306 -8.501 -0.173 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.073 -8.769 0.473 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.752 -7.542 -1.203 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.260 -8.226 -1.856 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -2.152 -6.485 -1.503 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.557 -6.900 1.127 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.950 -5.793 1.100 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -1.900 -7.133 2.271 1.00 0.00 H new