USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 182 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 181 ASN : amide:sc= -2.41 K(o=-3.9,f=-8.6!) USER MOD Set 1.2: A 188 THR OG1 : rot 180:sc= -1.53 USER MOD Set 2.1: A 177 HIS : no HD1:sc= -0.801 K(o=-11,f=-12) USER MOD Set 2.2: A 187 HIS : no HD1:sc= -10.6! C(o=-11!,f=-12!) USER MOD Single : A 173 ASN : amide:sc= -0.0413 X(o=-0.041,f=-0.34) USER MOD Single : A 174 ASN : amide:sc= -0.649 K(o=-0.65,f=-0.016) USER MOD Single : A 178 ASN : amide:sc=-0.00552 X(o=-0.0055,f=0) USER MOD Single : A 179 CYS SG : rot -22:sc= 0.172 USER MOD Single : A 183 THR OG1 : rot 180:sc= 0 USER MOD Single : A 185 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 186 GLN : amide:sc= -0.0363 X(o=-0.036,f=0) USER MOD Single : A 190 THR OG1 : rot 180:sc= 0 USER MOD Single : A 191 THR OG1 : rot 180:sc= 0 USER MOD Single : A 192 THR OG1 : rot 23:sc= 0.667 USER MOD Single : A 193 THR OG1 : rot -120:sc= -1.52! USER MOD Single : A 194 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 173 1.216 -9.248 2.689 1.00 0.00 N ATOM 2 CA ASN A 173 1.882 -8.010 2.323 1.00 0.00 C ATOM 3 C ASN A 173 1.102 -7.332 1.195 1.00 0.00 C ATOM 4 O ASN A 173 -0.100 -7.548 1.048 1.00 0.00 O ATOM 5 CB ASN A 173 3.303 -8.275 1.822 1.00 0.00 C ATOM 6 CG ASN A 173 3.898 -9.515 2.492 1.00 0.00 C ATOM 7 OD1 ASN A 173 3.597 -10.645 2.142 1.00 0.00 O ATOM 8 ND2 ASN A 173 4.755 -9.243 3.470 1.00 0.00 N ATOM 0 HA ASN A 173 1.925 -7.376 3.208 1.00 0.00 H new ATOM 0 HB2 ASN A 173 3.292 -8.412 0.741 1.00 0.00 H new ATOM 0 HB3 ASN A 173 3.932 -7.409 2.027 1.00 0.00 H new ATOM 0 HD21 ASN A 173 5.206 -10.003 3.979 1.00 0.00 H new ATOM 0 HD22 ASN A 173 4.962 -8.274 3.712 1.00 0.00 H new ATOM 15 N ASN A 174 1.818 -6.524 0.425 1.00 0.00 N ATOM 16 CA ASN A 174 1.208 -5.813 -0.685 1.00 0.00 C ATOM 17 C ASN A 174 0.215 -6.737 -1.393 1.00 0.00 C ATOM 18 O ASN A 174 -0.774 -6.274 -1.959 1.00 0.00 O ATOM 19 CB ASN A 174 2.261 -5.379 -1.706 1.00 0.00 C ATOM 20 CG ASN A 174 3.210 -6.532 -2.038 1.00 0.00 C ATOM 21 OD1 ASN A 174 3.011 -7.285 -2.977 1.00 0.00 O ATOM 22 ND2 ASN A 174 4.253 -6.627 -1.217 1.00 0.00 N ATOM 0 H ASN A 174 2.815 -6.347 0.549 1.00 0.00 H new ATOM 0 HA ASN A 174 0.707 -4.931 -0.286 1.00 0.00 H new ATOM 0 HB2 ASN A 174 1.770 -5.034 -2.616 1.00 0.00 H new ATOM 0 HB3 ASN A 174 2.830 -4.537 -1.312 1.00 0.00 H new ATOM 0 HD21 ASN A 174 4.945 -7.363 -1.355 1.00 0.00 H new ATOM 0 HD22 ASN A 174 4.360 -5.964 -0.450 1.00 0.00 H new ATOM 29 N PHE A 175 0.513 -8.026 -1.338 1.00 0.00 N ATOM 30 CA PHE A 175 -0.340 -9.020 -1.967 1.00 0.00 C ATOM 31 C PHE A 175 -1.611 -9.250 -1.145 1.00 0.00 C ATOM 32 O PHE A 175 -2.717 -9.009 -1.626 1.00 0.00 O ATOM 33 CB PHE A 175 0.458 -10.324 -2.026 1.00 0.00 C ATOM 34 CG PHE A 175 1.137 -10.577 -3.374 1.00 0.00 C ATOM 35 CD1 PHE A 175 0.388 -10.670 -4.506 1.00 0.00 C ATOM 36 CD2 PHE A 175 2.489 -10.709 -3.440 1.00 0.00 C ATOM 37 CE1 PHE A 175 1.018 -10.906 -5.757 1.00 0.00 C ATOM 38 CE2 PHE A 175 3.119 -10.944 -4.691 1.00 0.00 C ATOM 39 CZ PHE A 175 2.369 -11.037 -5.822 1.00 0.00 C ATOM 0 H PHE A 175 1.334 -8.406 -0.867 1.00 0.00 H new ATOM 0 HA PHE A 175 -0.637 -8.681 -2.959 1.00 0.00 H new ATOM 0 HB2 PHE A 175 1.218 -10.309 -1.245 1.00 0.00 H new ATOM 0 HB3 PHE A 175 -0.209 -11.157 -1.805 1.00 0.00 H new ATOM 0 HD1 PHE A 175 -0.686 -10.564 -4.453 1.00 0.00 H new ATOM 0 HD2 PHE A 175 3.083 -10.635 -2.541 1.00 0.00 H new ATOM 0 HE1 PHE A 175 0.424 -10.981 -6.656 1.00 0.00 H new ATOM 0 HE2 PHE A 175 4.193 -11.049 -4.744 1.00 0.00 H new ATOM 0 HZ PHE A 175 2.848 -11.215 -6.773 1.00 0.00 H new ATOM 49 N VAL A 176 -1.409 -9.715 0.079 1.00 0.00 N ATOM 50 CA VAL A 176 -2.524 -9.980 0.972 1.00 0.00 C ATOM 51 C VAL A 176 -3.218 -8.662 1.319 1.00 0.00 C ATOM 52 O VAL A 176 -4.420 -8.514 1.106 1.00 0.00 O ATOM 53 CB VAL A 176 -2.036 -10.742 2.205 1.00 0.00 C ATOM 54 CG1 VAL A 176 -3.159 -10.895 3.234 1.00 0.00 C ATOM 55 CG2 VAL A 176 -1.461 -12.105 1.815 1.00 0.00 C ATOM 0 H VAL A 176 -0.490 -9.915 0.473 1.00 0.00 H new ATOM 0 HA VAL A 176 -3.262 -10.617 0.484 1.00 0.00 H new ATOM 0 HB VAL A 176 -1.237 -10.160 2.664 1.00 0.00 H new ATOM 0 HG11 VAL A 176 -2.786 -11.440 4.101 1.00 0.00 H new ATOM 0 HG12 VAL A 176 -3.503 -9.909 3.546 1.00 0.00 H new ATOM 0 HG13 VAL A 176 -3.988 -11.445 2.789 1.00 0.00 H new ATOM 0 HG21 VAL A 176 -1.121 -12.626 2.710 1.00 0.00 H new ATOM 0 HG22 VAL A 176 -2.231 -12.697 1.321 1.00 0.00 H new ATOM 0 HG23 VAL A 176 -0.620 -11.964 1.136 1.00 0.00 H new ATOM 65 N HIS A 177 -2.431 -7.738 1.851 1.00 0.00 N ATOM 66 CA HIS A 177 -2.956 -6.437 2.231 1.00 0.00 C ATOM 67 C HIS A 177 -3.715 -5.825 1.052 1.00 0.00 C ATOM 68 O HIS A 177 -4.551 -4.942 1.239 1.00 0.00 O ATOM 69 CB HIS A 177 -1.837 -5.531 2.749 1.00 0.00 C ATOM 70 CG HIS A 177 -1.222 -5.996 4.048 1.00 0.00 C ATOM 71 ND1 HIS A 177 -1.195 -5.213 5.188 1.00 0.00 N ATOM 72 CD2 HIS A 177 -0.610 -7.172 4.373 1.00 0.00 C ATOM 73 CE1 HIS A 177 -0.593 -5.896 6.151 1.00 0.00 C ATOM 74 NE2 HIS A 177 -0.230 -7.110 5.643 1.00 0.00 N ATOM 0 H HIS A 177 -1.434 -7.864 2.028 1.00 0.00 H new ATOM 0 HA HIS A 177 -3.663 -6.552 3.053 1.00 0.00 H new ATOM 0 HB2 HIS A 177 -1.056 -5.466 1.992 1.00 0.00 H new ATOM 0 HB3 HIS A 177 -2.232 -4.524 2.886 1.00 0.00 H new ATOM 0 HD2 HIS A 177 -0.460 -8.011 3.709 1.00 0.00 H new ATOM 0 HE1 HIS A 177 -0.420 -5.553 7.160 1.00 0.00 H new ATOM 0 HE2 HIS A 177 0.254 -7.848 6.155 1.00 0.00 H new ATOM 83 N ASN A 178 -3.398 -6.319 -0.135 1.00 0.00 N ATOM 84 CA ASN A 178 -4.040 -5.834 -1.345 1.00 0.00 C ATOM 85 C ASN A 178 -5.550 -5.745 -1.114 1.00 0.00 C ATOM 86 O ASN A 178 -6.160 -4.706 -1.362 1.00 0.00 O ATOM 87 CB ASN A 178 -3.796 -6.783 -2.519 1.00 0.00 C ATOM 88 CG ASN A 178 -4.247 -6.153 -3.838 1.00 0.00 C ATOM 89 OD1 ASN A 178 -5.216 -6.566 -4.453 1.00 0.00 O ATOM 90 ND2 ASN A 178 -3.493 -5.132 -4.235 1.00 0.00 N ATOM 0 H ASN A 178 -2.704 -7.051 -0.285 1.00 0.00 H new ATOM 0 HA ASN A 178 -3.620 -4.856 -1.581 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -2.736 -7.033 -2.575 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -4.335 -7.716 -2.355 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -3.712 -4.643 -5.103 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -2.695 -4.838 -3.672 1.00 0.00 H new ATOM 97 N CYS A 179 -6.110 -6.849 -0.643 1.00 0.00 N ATOM 98 CA CYS A 179 -7.538 -6.910 -0.378 1.00 0.00 C ATOM 99 C CYS A 179 -7.947 -5.621 0.338 1.00 0.00 C ATOM 100 O CYS A 179 -9.059 -5.128 0.150 1.00 0.00 O ATOM 101 CB CYS A 179 -7.910 -8.155 0.430 1.00 0.00 C ATOM 102 SG CYS A 179 -9.696 -8.130 0.830 1.00 0.00 S ATOM 0 H CYS A 179 -5.601 -7.709 -0.438 1.00 0.00 H new ATOM 0 HA CYS A 179 -8.083 -6.992 -1.318 1.00 0.00 H new ATOM 0 HB2 CYS A 179 -7.669 -9.053 -0.138 1.00 0.00 H new ATOM 0 HB3 CYS A 179 -7.324 -8.192 1.348 1.00 0.00 H new ATOM 0 HG CYS A 179 -10.139 -6.910 0.759 1.00 0.00 H new ATOM 108 N VAL A 180 -7.029 -5.113 1.146 1.00 0.00 N ATOM 109 CA VAL A 180 -7.281 -3.891 1.892 1.00 0.00 C ATOM 110 C VAL A 180 -6.766 -2.694 1.089 1.00 0.00 C ATOM 111 O VAL A 180 -7.321 -1.600 1.175 1.00 0.00 O ATOM 112 CB VAL A 180 -6.656 -3.990 3.285 1.00 0.00 C ATOM 113 CG1 VAL A 180 -7.315 -3.004 4.252 1.00 0.00 C ATOM 114 CG2 VAL A 180 -6.736 -5.421 3.821 1.00 0.00 C ATOM 0 H VAL A 180 -6.109 -5.525 1.301 1.00 0.00 H new ATOM 0 HA VAL A 180 -8.351 -3.747 2.040 1.00 0.00 H new ATOM 0 HB VAL A 180 -5.603 -3.723 3.200 1.00 0.00 H new ATOM 0 HG11 VAL A 180 -6.853 -3.094 5.235 1.00 0.00 H new ATOM 0 HG12 VAL A 180 -7.183 -1.988 3.881 1.00 0.00 H new ATOM 0 HG13 VAL A 180 -8.379 -3.227 4.330 1.00 0.00 H new ATOM 0 HG21 VAL A 180 -6.285 -5.464 4.812 1.00 0.00 H new ATOM 0 HG22 VAL A 180 -7.780 -5.728 3.884 1.00 0.00 H new ATOM 0 HG23 VAL A 180 -6.200 -6.092 3.149 1.00 0.00 H new ATOM 124 N ASN A 181 -5.709 -2.942 0.329 1.00 0.00 N ATOM 125 CA ASN A 181 -5.114 -1.898 -0.488 1.00 0.00 C ATOM 126 C ASN A 181 -6.185 -1.294 -1.398 1.00 0.00 C ATOM 127 O ASN A 181 -6.158 -0.098 -1.686 1.00 0.00 O ATOM 128 CB ASN A 181 -4.002 -2.461 -1.376 1.00 0.00 C ATOM 129 CG ASN A 181 -3.252 -1.337 -2.093 1.00 0.00 C ATOM 130 OD1 ASN A 181 -3.398 -0.165 -1.789 1.00 0.00 O ATOM 131 ND2 ASN A 181 -2.440 -1.759 -3.059 1.00 0.00 N ATOM 0 H ASN A 181 -5.250 -3.850 0.262 1.00 0.00 H new ATOM 0 HA ASN A 181 -4.697 -1.144 0.180 1.00 0.00 H new ATOM 0 HB2 ASN A 181 -3.305 -3.039 -0.770 1.00 0.00 H new ATOM 0 HB3 ASN A 181 -4.429 -3.145 -2.110 1.00 0.00 H new ATOM 0 HD21 ASN A 181 -1.893 -1.086 -3.596 1.00 0.00 H new ATOM 0 HD22 ASN A 181 -2.364 -2.756 -3.263 1.00 0.00 H new ATOM 138 N ILE A 182 -7.104 -2.148 -1.824 1.00 0.00 N ATOM 139 CA ILE A 182 -8.182 -1.713 -2.696 1.00 0.00 C ATOM 140 C ILE A 182 -9.140 -0.818 -1.906 1.00 0.00 C ATOM 141 O ILE A 182 -10.006 -0.164 -2.487 1.00 0.00 O ATOM 142 CB ILE A 182 -8.865 -2.918 -3.346 1.00 0.00 C ATOM 143 CG1 ILE A 182 -8.064 -3.417 -4.551 1.00 0.00 C ATOM 144 CG2 ILE A 182 -10.314 -2.595 -3.716 1.00 0.00 C ATOM 145 CD1 ILE A 182 -6.562 -3.388 -4.260 1.00 0.00 C ATOM 0 H ILE A 182 -7.124 -3.139 -1.582 1.00 0.00 H new ATOM 0 HA ILE A 182 -7.789 -1.116 -3.519 1.00 0.00 H new ATOM 0 HB ILE A 182 -8.892 -3.729 -2.618 1.00 0.00 H new ATOM 0 HG12 ILE A 182 -8.370 -4.433 -4.801 1.00 0.00 H new ATOM 0 HG13 ILE A 182 -8.282 -2.796 -5.420 1.00 0.00 H new ATOM 0 HG21 ILE A 182 -10.775 -3.469 -4.176 1.00 0.00 H new ATOM 0 HG22 ILE A 182 -10.867 -2.324 -2.817 1.00 0.00 H new ATOM 0 HG23 ILE A 182 -10.333 -1.762 -4.419 1.00 0.00 H new ATOM 0 HD11 ILE A 182 -6.015 -3.747 -5.132 1.00 0.00 H new ATOM 0 HD12 ILE A 182 -6.255 -2.367 -4.035 1.00 0.00 H new ATOM 0 HD13 ILE A 182 -6.344 -4.029 -3.406 1.00 0.00 H new ATOM 157 N THR A 183 -8.952 -0.816 -0.594 1.00 0.00 N ATOM 158 CA THR A 183 -9.788 -0.011 0.279 1.00 0.00 C ATOM 159 C THR A 183 -8.976 1.135 0.888 1.00 0.00 C ATOM 160 O THR A 183 -9.532 2.172 1.245 1.00 0.00 O ATOM 161 CB THR A 183 -10.408 -0.938 1.327 1.00 0.00 C ATOM 162 OG1 THR A 183 -11.498 -1.553 0.644 1.00 0.00 O ATOM 163 CG2 THR A 183 -11.071 -0.170 2.472 1.00 0.00 C ATOM 0 H THR A 183 -8.233 -1.359 -0.115 1.00 0.00 H new ATOM 0 HA THR A 183 -10.597 0.464 -0.277 1.00 0.00 H new ATOM 0 HB THR A 183 -9.638 -1.595 1.731 1.00 0.00 H new ATOM 0 HG1 THR A 183 -11.956 -2.172 1.250 1.00 0.00 H new ATOM 0 HG21 THR A 183 -11.494 -0.876 3.187 1.00 0.00 H new ATOM 0 HG22 THR A 183 -10.328 0.451 2.972 1.00 0.00 H new ATOM 0 HG23 THR A 183 -11.864 0.463 2.074 1.00 0.00 H new ATOM 171 N ILE A 184 -7.675 0.908 0.987 1.00 0.00 N ATOM 172 CA ILE A 184 -6.781 1.907 1.546 1.00 0.00 C ATOM 173 C ILE A 184 -6.261 2.806 0.421 1.00 0.00 C ATOM 174 O ILE A 184 -6.149 4.019 0.594 1.00 0.00 O ATOM 175 CB ILE A 184 -5.672 1.239 2.361 1.00 0.00 C ATOM 176 CG1 ILE A 184 -6.190 0.792 3.730 1.00 0.00 C ATOM 177 CG2 ILE A 184 -4.452 2.155 2.481 1.00 0.00 C ATOM 178 CD1 ILE A 184 -5.441 -0.447 4.222 1.00 0.00 C ATOM 0 H ILE A 184 -7.218 0.046 0.689 1.00 0.00 H new ATOM 0 HA ILE A 184 -7.317 2.548 2.246 1.00 0.00 H new ATOM 0 HB ILE A 184 -5.351 0.343 1.830 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -6.072 1.602 4.450 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -7.256 0.575 3.666 1.00 0.00 H new ATOM 0 HG21 ILE A 184 -3.679 1.656 3.065 1.00 0.00 H new ATOM 0 HG22 ILE A 184 -4.067 2.381 1.486 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -4.740 3.082 2.977 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -5.829 -0.743 5.197 1.00 0.00 H new ATOM 0 HD12 ILE A 184 -5.581 -1.262 3.512 1.00 0.00 H new ATOM 0 HD13 ILE A 184 -4.378 -0.220 4.308 1.00 0.00 H new ATOM 190 N LYS A 185 -5.959 2.176 -0.705 1.00 0.00 N ATOM 191 CA LYS A 185 -5.455 2.903 -1.856 1.00 0.00 C ATOM 192 C LYS A 185 -3.954 3.147 -1.683 1.00 0.00 C ATOM 193 O LYS A 185 -3.389 4.037 -2.315 1.00 0.00 O ATOM 194 CB LYS A 185 -6.264 4.183 -2.079 1.00 0.00 C ATOM 195 CG LYS A 185 -6.754 4.277 -3.525 1.00 0.00 C ATOM 196 CD LYS A 185 -5.590 4.536 -4.483 1.00 0.00 C ATOM 197 CE LYS A 185 -5.022 3.222 -5.023 1.00 0.00 C ATOM 198 NZ LYS A 185 -4.667 3.360 -6.453 1.00 0.00 N ATOM 0 H LYS A 185 -6.054 1.170 -0.844 1.00 0.00 H new ATOM 0 HA LYS A 185 -5.580 2.312 -2.763 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -7.117 4.201 -1.400 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -5.650 5.052 -1.842 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -7.259 3.352 -3.802 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -7.487 5.079 -3.613 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -5.928 5.158 -5.312 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -4.806 5.090 -3.967 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -4.140 2.937 -4.449 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -5.754 2.424 -4.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -4.283 2.459 -6.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -5.516 3.611 -6.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -3.952 4.107 -6.563 1.00 0.00 H new ATOM 212 N GLN A 186 -3.351 2.339 -0.823 1.00 0.00 N ATOM 213 CA GLN A 186 -1.928 2.455 -0.559 1.00 0.00 C ATOM 214 C GLN A 186 -1.324 1.077 -0.282 1.00 0.00 C ATOM 215 O GLN A 186 -1.023 0.330 -1.210 1.00 0.00 O ATOM 216 CB GLN A 186 -1.662 3.414 0.605 1.00 0.00 C ATOM 217 CG GLN A 186 -1.524 4.854 0.108 1.00 0.00 C ATOM 218 CD GLN A 186 -1.973 5.850 1.178 1.00 0.00 C ATOM 219 OE1 GLN A 186 -1.182 6.566 1.769 1.00 0.00 O ATOM 220 NE2 GLN A 186 -3.285 5.854 1.395 1.00 0.00 N ATOM 0 H GLN A 186 -3.823 1.601 -0.300 1.00 0.00 H new ATOM 0 HA GLN A 186 -1.447 2.869 -1.446 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -2.477 3.351 1.326 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -0.752 3.116 1.125 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -0.487 5.050 -0.164 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -2.121 4.990 -0.794 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -3.892 5.228 0.865 1.00 0.00 H new ATOM 0 HE22 GLN A 186 -3.685 6.483 2.092 1.00 0.00 H new ATOM 229 N HIS A 187 -1.168 0.781 1.000 1.00 0.00 N ATOM 230 CA HIS A 187 -0.607 -0.494 1.411 1.00 0.00 C ATOM 231 C HIS A 187 0.651 -0.789 0.593 1.00 0.00 C ATOM 232 O HIS A 187 1.744 -0.345 0.943 1.00 0.00 O ATOM 233 CB HIS A 187 -1.654 -1.605 1.313 1.00 0.00 C ATOM 234 CG HIS A 187 -2.325 -1.936 2.625 1.00 0.00 C ATOM 235 ND1 HIS A 187 -1.678 -1.835 3.843 1.00 0.00 N ATOM 236 CD2 HIS A 187 -3.592 -2.364 2.894 1.00 0.00 C ATOM 237 CE1 HIS A 187 -2.527 -2.190 4.797 1.00 0.00 C ATOM 238 NE2 HIS A 187 -3.711 -2.518 4.207 1.00 0.00 N ATOM 0 H HIS A 187 -1.421 1.403 1.768 1.00 0.00 H new ATOM 0 HA HIS A 187 -0.312 -0.445 2.459 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -2.416 -1.309 0.592 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -1.178 -2.505 0.923 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -4.366 -2.546 2.163 1.00 0.00 H new ATOM 0 HE1 HIS A 187 -2.317 -2.215 5.856 1.00 0.00 H new ATOM 0 HE2 HIS A 187 -4.551 -2.831 4.694 1.00 0.00 H new ATOM 247 N THR A 188 0.455 -1.537 -0.484 1.00 0.00 N ATOM 248 CA THR A 188 1.560 -1.897 -1.356 1.00 0.00 C ATOM 249 C THR A 188 2.537 -0.728 -1.489 1.00 0.00 C ATOM 250 O THR A 188 3.738 -0.933 -1.663 1.00 0.00 O ATOM 251 CB THR A 188 0.976 -2.356 -2.694 1.00 0.00 C ATOM 252 OG1 THR A 188 0.209 -3.509 -2.360 1.00 0.00 O ATOM 253 CG2 THR A 188 2.048 -2.886 -3.649 1.00 0.00 C ATOM 0 H THR A 188 -0.452 -1.903 -0.772 1.00 0.00 H new ATOM 0 HA THR A 188 2.141 -2.719 -0.939 1.00 0.00 H new ATOM 0 HB THR A 188 0.449 -1.526 -3.164 1.00 0.00 H new ATOM 0 HG1 THR A 188 -0.207 -3.871 -3.170 1.00 0.00 H new ATOM 0 HG21 THR A 188 1.581 -3.198 -4.583 1.00 0.00 H new ATOM 0 HG22 THR A 188 2.775 -2.100 -3.852 1.00 0.00 H new ATOM 0 HG23 THR A 188 2.552 -3.738 -3.193 1.00 0.00 H new ATOM 261 N VAL A 189 1.988 0.474 -1.402 1.00 0.00 N ATOM 262 CA VAL A 189 2.795 1.677 -1.510 1.00 0.00 C ATOM 263 C VAL A 189 3.308 2.069 -0.123 1.00 0.00 C ATOM 264 O VAL A 189 4.493 2.353 0.047 1.00 0.00 O ATOM 265 CB VAL A 189 1.990 2.790 -2.185 1.00 0.00 C ATOM 266 CG1 VAL A 189 2.775 4.103 -2.200 1.00 0.00 C ATOM 267 CG2 VAL A 189 1.574 2.384 -3.600 1.00 0.00 C ATOM 0 H VAL A 189 0.992 0.641 -1.258 1.00 0.00 H new ATOM 0 HA VAL A 189 3.666 1.496 -2.140 1.00 0.00 H new ATOM 0 HB VAL A 189 1.083 2.949 -1.601 1.00 0.00 H new ATOM 0 HG11 VAL A 189 2.180 4.877 -2.685 1.00 0.00 H new ATOM 0 HG12 VAL A 189 2.998 4.405 -1.177 1.00 0.00 H new ATOM 0 HG13 VAL A 189 3.706 3.964 -2.749 1.00 0.00 H new ATOM 0 HG21 VAL A 189 1.003 3.192 -4.057 1.00 0.00 H new ATOM 0 HG22 VAL A 189 2.463 2.184 -4.198 1.00 0.00 H new ATOM 0 HG23 VAL A 189 0.958 1.486 -3.555 1.00 0.00 H new ATOM 277 N THR A 190 2.391 2.070 0.834 1.00 0.00 N ATOM 278 CA THR A 190 2.737 2.422 2.201 1.00 0.00 C ATOM 279 C THR A 190 3.902 1.561 2.694 1.00 0.00 C ATOM 280 O THR A 190 4.743 2.030 3.459 1.00 0.00 O ATOM 281 CB THR A 190 1.476 2.286 3.056 1.00 0.00 C ATOM 282 OG1 THR A 190 1.655 3.247 4.093 1.00 0.00 O ATOM 283 CG2 THR A 190 1.410 0.948 3.796 1.00 0.00 C ATOM 0 H THR A 190 1.410 1.833 0.690 1.00 0.00 H new ATOM 0 HA THR A 190 3.084 3.453 2.270 1.00 0.00 H new ATOM 0 HB THR A 190 0.595 2.394 2.423 1.00 0.00 H new ATOM 0 HG1 THR A 190 0.881 3.228 4.694 1.00 0.00 H new ATOM 0 HG21 THR A 190 0.496 0.904 4.388 1.00 0.00 H new ATOM 0 HG22 THR A 190 1.414 0.132 3.073 1.00 0.00 H new ATOM 0 HG23 THR A 190 2.273 0.854 4.455 1.00 0.00 H new ATOM 291 N THR A 191 3.912 0.318 2.237 1.00 0.00 N ATOM 292 CA THR A 191 4.959 -0.613 2.624 1.00 0.00 C ATOM 293 C THR A 191 6.321 -0.117 2.131 1.00 0.00 C ATOM 294 O THR A 191 7.257 0.022 2.917 1.00 0.00 O ATOM 295 CB THR A 191 4.585 -1.995 2.086 1.00 0.00 C ATOM 296 OG1 THR A 191 3.533 -2.429 2.943 1.00 0.00 O ATOM 297 CG2 THR A 191 5.694 -3.028 2.304 1.00 0.00 C ATOM 0 H THR A 191 3.212 -0.067 1.602 1.00 0.00 H new ATOM 0 HA THR A 191 5.046 -0.683 3.708 1.00 0.00 H new ATOM 0 HB THR A 191 4.361 -1.921 1.022 1.00 0.00 H new ATOM 0 HG1 THR A 191 3.229 -3.318 2.664 1.00 0.00 H new ATOM 0 HG21 THR A 191 5.378 -3.991 1.904 1.00 0.00 H new ATOM 0 HG22 THR A 191 6.600 -2.703 1.793 1.00 0.00 H new ATOM 0 HG23 THR A 191 5.895 -3.126 3.371 1.00 0.00 H new ATOM 305 N THR A 192 6.389 0.137 0.833 1.00 0.00 N ATOM 306 CA THR A 192 7.620 0.615 0.226 1.00 0.00 C ATOM 307 C THR A 192 7.311 1.487 -0.992 1.00 0.00 C ATOM 308 O THR A 192 7.318 2.712 -0.902 1.00 0.00 O ATOM 309 CB THR A 192 8.488 -0.602 -0.101 1.00 0.00 C ATOM 310 OG1 THR A 192 9.138 -0.905 1.130 1.00 0.00 O ATOM 311 CG2 THR A 192 9.635 -0.262 -1.054 1.00 0.00 C ATOM 0 H THR A 192 5.611 0.021 0.184 1.00 0.00 H new ATOM 0 HA THR A 192 8.177 1.255 0.910 1.00 0.00 H new ATOM 0 HB THR A 192 7.868 -1.383 -0.542 1.00 0.00 H new ATOM 0 HG1 THR A 192 8.617 -0.537 1.874 1.00 0.00 H new ATOM 0 HG21 THR A 192 10.220 -1.160 -1.254 1.00 0.00 H new ATOM 0 HG22 THR A 192 9.229 0.122 -1.990 1.00 0.00 H new ATOM 0 HG23 THR A 192 10.274 0.494 -0.599 1.00 0.00 H new ATOM 319 N THR A 193 7.046 0.819 -2.106 1.00 0.00 N ATOM 320 CA THR A 193 6.735 1.516 -3.342 1.00 0.00 C ATOM 321 C THR A 193 8.021 1.943 -4.052 1.00 0.00 C ATOM 322 O THR A 193 8.180 1.710 -5.248 1.00 0.00 O ATOM 323 CB THR A 193 5.811 2.687 -3.003 1.00 0.00 C ATOM 324 OG1 THR A 193 4.814 2.648 -4.020 1.00 0.00 O ATOM 325 CG2 THR A 193 6.489 4.045 -3.200 1.00 0.00 C ATOM 0 H THR A 193 7.040 -0.198 -2.178 1.00 0.00 H new ATOM 0 HA THR A 193 6.215 0.864 -4.044 1.00 0.00 H new ATOM 0 HB THR A 193 5.474 2.595 -1.970 1.00 0.00 H new ATOM 0 HG1 THR A 193 4.823 3.491 -4.520 1.00 0.00 H new ATOM 0 HG21 THR A 193 5.789 4.841 -2.945 1.00 0.00 H new ATOM 0 HG22 THR A 193 7.365 4.111 -2.555 1.00 0.00 H new ATOM 0 HG23 THR A 193 6.796 4.151 -4.240 1.00 0.00 H new ATOM 333 N LYS A 194 8.907 2.560 -3.282 1.00 0.00 N ATOM 334 CA LYS A 194 10.175 3.021 -3.823 1.00 0.00 C ATOM 335 C LYS A 194 10.713 1.981 -4.808 1.00 0.00 C ATOM 336 O LYS A 194 10.854 0.809 -4.463 1.00 0.00 O ATOM 337 CB LYS A 194 11.148 3.359 -2.692 1.00 0.00 C ATOM 338 CG LYS A 194 12.017 2.150 -2.337 1.00 0.00 C ATOM 339 CD LYS A 194 12.993 2.488 -1.209 1.00 0.00 C ATOM 340 CE LYS A 194 14.406 2.007 -1.543 1.00 0.00 C ATOM 341 NZ LYS A 194 15.417 2.905 -0.942 1.00 0.00 N ATOM 0 H LYS A 194 8.772 2.751 -2.289 1.00 0.00 H new ATOM 0 HA LYS A 194 10.037 3.947 -4.381 1.00 0.00 H new ATOM 0 HB2 LYS A 194 11.783 4.193 -2.991 1.00 0.00 H new ATOM 0 HB3 LYS A 194 10.591 3.682 -1.812 1.00 0.00 H new ATOM 0 HG2 LYS A 194 11.382 1.317 -2.035 1.00 0.00 H new ATOM 0 HG3 LYS A 194 12.572 1.825 -3.217 1.00 0.00 H new ATOM 0 HD2 LYS A 194 13.002 3.565 -1.042 1.00 0.00 H new ATOM 0 HD3 LYS A 194 12.657 2.024 -0.282 1.00 0.00 H new ATOM 0 HE2 LYS A 194 14.547 0.992 -1.173 1.00 0.00 H new ATOM 0 HE3 LYS A 194 14.538 1.973 -2.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 194 16.370 2.563 -1.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 194 15.292 3.868 -1.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 194 15.301 2.916 0.091 1.00 0.00 H new ATOM 355 N GLY A 195 10.998 2.447 -6.014 1.00 0.00 N ATOM 356 CA GLY A 195 11.518 1.572 -7.052 1.00 0.00 C ATOM 357 C GLY A 195 11.427 2.237 -8.426 1.00 0.00 C ATOM 358 O GLY A 195 12.081 1.804 -9.374 1.00 0.00 O ATOM 0 H GLY A 195 10.879 3.420 -6.297 1.00 0.00 H new ATOM 0 HA2 GLY A 195 12.556 1.320 -6.834 1.00 0.00 H new ATOM 0 HA3 GLY A 195 10.958 0.637 -7.059 1.00 0.00 H new TER 362 GLY A 195