USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=10 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 174 ASN : amide:sc= -3.77! C(o=-7.1!,f=-8.6!) USER MOD Set 1.2: A 188 THR OG1 : rot 180:sc= -3.32! USER MOD Set 2.1: A 177 HIS : no HD1:sc= -13.2! C(o=-14!,f=-17!) USER MOD Set 2.2: A 181 ASN :FLIP amide:sc= -0.872 F(o=-18,f=-14) USER MOD Single : A 173 ASN :FLIP amide:sc= 0.567 F(o=-0.21,f=0.57) USER MOD Single : A 178 ASN :FLIP amide:sc= -0.691 F(o=-1.6,f=-0.69) USER MOD Single : A 179 CYS SG : rot 180:sc= 0 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 X(o=0,f=0) USER MOD Single : A 187 HIS : no HD1:sc= -2.44 X(o=-2.4,f=-2.7!) USER MOD Single : A 190 THR OG1 : rot 180:sc= 0.029 USER MOD Single : A 191 THR OG1 : rot 180:sc= 0.22 USER MOD Single : A 192 THR OG1 : rot 52:sc= 1.04 USER MOD Single : A 193 THR OG1 : rot 180:sc= 0 USER MOD Single : A 194 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 173 -1.132 -4.699 5.392 1.00 0.00 N ATOM 2 CA ASN A 173 0.243 -4.996 5.033 1.00 0.00 C ATOM 3 C ASN A 173 0.384 -4.972 3.509 1.00 0.00 C ATOM 4 O ASN A 173 -0.604 -4.809 2.794 1.00 0.00 O ATOM 5 CB ASN A 173 0.653 -6.385 5.523 1.00 0.00 C ATOM 6 CG ASN A 173 0.598 -6.467 7.049 1.00 0.00 C ATOM 7 OD1 ASN A 173 1.686 -6.997 7.603 1.00 0.00 O flip ATOM 8 ND2 ASN A 173 -0.367 -6.075 7.683 1.00 0.00 N flip ATOM 0 HA ASN A 173 0.882 -4.246 5.499 1.00 0.00 H new ATOM 0 HB2 ASN A 173 -0.008 -7.136 5.091 1.00 0.00 H new ATOM 0 HB3 ASN A 173 1.662 -6.612 5.179 1.00 0.00 H new ATOM 0 HD21 ASN A 173 -1.170 -5.678 7.196 1.00 0.00 H new ATOM 0 HD22 ASN A 173 -0.371 -6.144 8.701 1.00 0.00 H new ATOM 15 N ASN A 174 1.618 -5.135 3.058 1.00 0.00 N ATOM 16 CA ASN A 174 1.901 -5.134 1.632 1.00 0.00 C ATOM 17 C ASN A 174 0.965 -6.120 0.931 1.00 0.00 C ATOM 18 O ASN A 174 0.125 -5.720 0.127 1.00 0.00 O ATOM 19 CB ASN A 174 3.341 -5.570 1.356 1.00 0.00 C ATOM 20 CG ASN A 174 3.945 -4.766 0.202 1.00 0.00 C ATOM 21 OD1 ASN A 174 4.365 -3.631 0.355 1.00 0.00 O ATOM 22 ND2 ASN A 174 3.965 -5.418 -0.957 1.00 0.00 N ATOM 0 H ASN A 174 2.434 -5.269 3.655 1.00 0.00 H new ATOM 0 HA ASN A 174 1.754 -4.120 1.259 1.00 0.00 H new ATOM 0 HB2 ASN A 174 3.944 -5.434 2.254 1.00 0.00 H new ATOM 0 HB3 ASN A 174 3.363 -6.633 1.115 1.00 0.00 H new ATOM 0 HD21 ASN A 174 4.349 -4.969 -1.788 1.00 0.00 H new ATOM 0 HD22 ASN A 174 3.597 -6.367 -1.015 1.00 0.00 H new ATOM 29 N PHE A 175 1.143 -7.391 1.260 1.00 0.00 N ATOM 30 CA PHE A 175 0.325 -8.438 0.671 1.00 0.00 C ATOM 31 C PHE A 175 -1.149 -8.252 1.036 1.00 0.00 C ATOM 32 O PHE A 175 -2.021 -8.324 0.172 1.00 0.00 O ATOM 33 CB PHE A 175 0.816 -9.767 1.247 1.00 0.00 C ATOM 34 CG PHE A 175 0.662 -10.953 0.293 1.00 0.00 C ATOM 35 CD1 PHE A 175 1.633 -11.222 -0.620 1.00 0.00 C ATOM 36 CD2 PHE A 175 -0.446 -11.739 0.359 1.00 0.00 C ATOM 37 CE1 PHE A 175 1.489 -12.324 -1.505 1.00 0.00 C ATOM 38 CE2 PHE A 175 -0.590 -12.840 -0.526 1.00 0.00 C ATOM 39 CZ PHE A 175 0.381 -13.110 -1.439 1.00 0.00 C ATOM 0 H PHE A 175 1.841 -7.720 1.927 1.00 0.00 H new ATOM 0 HA PHE A 175 0.410 -8.409 -0.415 1.00 0.00 H new ATOM 0 HB2 PHE A 175 1.867 -9.667 1.520 1.00 0.00 H new ATOM 0 HB3 PHE A 175 0.267 -9.978 2.165 1.00 0.00 H new ATOM 0 HD1 PHE A 175 2.513 -10.598 -0.672 1.00 0.00 H new ATOM 0 HD2 PHE A 175 -1.217 -11.526 1.085 1.00 0.00 H new ATOM 0 HE1 PHE A 175 2.260 -12.538 -2.231 1.00 0.00 H new ATOM 0 HE2 PHE A 175 -1.471 -13.463 -0.474 1.00 0.00 H new ATOM 0 HZ PHE A 175 0.272 -13.948 -2.111 1.00 0.00 H new ATOM 49 N VAL A 176 -1.383 -8.018 2.320 1.00 0.00 N ATOM 50 CA VAL A 176 -2.737 -7.821 2.809 1.00 0.00 C ATOM 51 C VAL A 176 -3.431 -6.752 1.965 1.00 0.00 C ATOM 52 O VAL A 176 -4.658 -6.695 1.915 1.00 0.00 O ATOM 53 CB VAL A 176 -2.709 -7.480 4.301 1.00 0.00 C ATOM 54 CG1 VAL A 176 -4.108 -7.125 4.808 1.00 0.00 C ATOM 55 CG2 VAL A 176 -2.105 -8.625 5.115 1.00 0.00 C ATOM 0 H VAL A 176 -0.658 -7.961 3.035 1.00 0.00 H new ATOM 0 HA VAL A 176 -3.316 -8.739 2.709 1.00 0.00 H new ATOM 0 HB VAL A 176 -2.073 -6.605 4.432 1.00 0.00 H new ATOM 0 HG11 VAL A 176 -4.060 -6.887 5.871 1.00 0.00 H new ATOM 0 HG12 VAL A 176 -4.486 -6.262 4.259 1.00 0.00 H new ATOM 0 HG13 VAL A 176 -4.776 -7.973 4.656 1.00 0.00 H new ATOM 0 HG21 VAL A 176 -2.097 -8.356 6.171 1.00 0.00 H new ATOM 0 HG22 VAL A 176 -2.702 -9.526 4.974 1.00 0.00 H new ATOM 0 HG23 VAL A 176 -1.084 -8.810 4.780 1.00 0.00 H new ATOM 65 N HIS A 177 -2.614 -5.930 1.320 1.00 0.00 N ATOM 66 CA HIS A 177 -3.135 -4.866 0.480 1.00 0.00 C ATOM 67 C HIS A 177 -3.882 -5.470 -0.711 1.00 0.00 C ATOM 68 O HIS A 177 -4.604 -4.767 -1.417 1.00 0.00 O ATOM 69 CB HIS A 177 -2.016 -3.912 0.055 1.00 0.00 C ATOM 70 CG HIS A 177 -1.557 -4.100 -1.372 1.00 0.00 C ATOM 71 ND1 HIS A 177 -1.475 -3.056 -2.276 1.00 0.00 N ATOM 72 CD2 HIS A 177 -1.157 -5.220 -2.038 1.00 0.00 C ATOM 73 CE1 HIS A 177 -1.044 -3.537 -3.433 1.00 0.00 C ATOM 74 NE2 HIS A 177 -0.848 -4.879 -3.284 1.00 0.00 N ATOM 0 H HIS A 177 -1.596 -5.980 1.363 1.00 0.00 H new ATOM 0 HA HIS A 177 -3.849 -4.268 1.047 1.00 0.00 H new ATOM 0 HB2 HIS A 177 -2.360 -2.886 0.183 1.00 0.00 H new ATOM 0 HB3 HIS A 177 -1.164 -4.048 0.721 1.00 0.00 H new ATOM 0 HD2 HIS A 177 -1.101 -6.216 -1.623 1.00 0.00 H new ATOM 0 HE1 HIS A 177 -0.877 -2.967 -4.335 1.00 0.00 H new ATOM 0 HE2 HIS A 177 -0.519 -5.515 -4.010 1.00 0.00 H new ATOM 83 N ASN A 178 -3.683 -6.767 -0.896 1.00 0.00 N ATOM 84 CA ASN A 178 -4.329 -7.474 -1.989 1.00 0.00 C ATOM 85 C ASN A 178 -5.832 -7.558 -1.718 1.00 0.00 C ATOM 86 O ASN A 178 -6.616 -7.829 -2.627 1.00 0.00 O ATOM 87 CB ASN A 178 -3.791 -8.901 -2.116 1.00 0.00 C ATOM 88 CG ASN A 178 -4.740 -9.774 -2.939 1.00 0.00 C ATOM 89 OD1 ASN A 178 -5.696 -10.359 -2.223 1.00 0.00 O flip ATOM 90 ND2 ASN A 178 -4.615 -9.906 -4.146 1.00 0.00 N flip ATOM 0 H ASN A 178 -3.084 -7.346 -0.308 1.00 0.00 H new ATOM 0 HA ASN A 178 -4.126 -6.929 -2.911 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -2.808 -8.882 -2.587 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -3.661 -9.334 -1.124 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -3.858 -9.428 -4.636 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -5.267 -10.494 -4.665 1.00 0.00 H new ATOM 97 N CYS A 179 -6.190 -7.320 -0.465 1.00 0.00 N ATOM 98 CA CYS A 179 -7.586 -7.365 -0.063 1.00 0.00 C ATOM 99 C CYS A 179 -7.874 -6.144 0.813 1.00 0.00 C ATOM 100 O CYS A 179 -8.949 -6.038 1.400 1.00 0.00 O ATOM 101 CB CYS A 179 -7.927 -8.674 0.651 1.00 0.00 C ATOM 102 SG CYS A 179 -9.610 -9.220 0.188 1.00 0.00 S ATOM 0 H CYS A 179 -5.537 -7.095 0.286 1.00 0.00 H new ATOM 0 HA CYS A 179 -8.223 -7.334 -0.947 1.00 0.00 H new ATOM 0 HB2 CYS A 179 -7.201 -9.442 0.386 1.00 0.00 H new ATOM 0 HB3 CYS A 179 -7.865 -8.536 1.730 1.00 0.00 H new ATOM 0 HG CYS A 179 -9.888 -10.333 0.798 1.00 0.00 H new ATOM 108 N VAL A 180 -6.894 -5.255 0.873 1.00 0.00 N ATOM 109 CA VAL A 180 -7.028 -4.046 1.668 1.00 0.00 C ATOM 110 C VAL A 180 -6.812 -2.824 0.772 1.00 0.00 C ATOM 111 O VAL A 180 -7.553 -1.847 0.859 1.00 0.00 O ATOM 112 CB VAL A 180 -6.066 -4.092 2.856 1.00 0.00 C ATOM 113 CG1 VAL A 180 -5.664 -2.682 3.292 1.00 0.00 C ATOM 114 CG2 VAL A 180 -6.674 -4.873 4.023 1.00 0.00 C ATOM 0 H VAL A 180 -6.004 -5.348 0.384 1.00 0.00 H new ATOM 0 HA VAL A 180 -8.033 -3.972 2.083 1.00 0.00 H new ATOM 0 HB VAL A 180 -5.164 -4.614 2.536 1.00 0.00 H new ATOM 0 HG11 VAL A 180 -4.980 -2.744 4.138 1.00 0.00 H new ATOM 0 HG12 VAL A 180 -5.172 -2.172 2.464 1.00 0.00 H new ATOM 0 HG13 VAL A 180 -6.554 -2.124 3.585 1.00 0.00 H new ATOM 0 HG21 VAL A 180 -5.970 -4.891 4.855 1.00 0.00 H new ATOM 0 HG22 VAL A 180 -7.599 -4.391 4.341 1.00 0.00 H new ATOM 0 HG23 VAL A 180 -6.887 -5.894 3.706 1.00 0.00 H new ATOM 124 N ASN A 181 -5.794 -2.921 -0.071 1.00 0.00 N ATOM 125 CA ASN A 181 -5.471 -1.836 -0.982 1.00 0.00 C ATOM 126 C ASN A 181 -6.711 -1.484 -1.807 1.00 0.00 C ATOM 127 O ASN A 181 -6.793 -0.398 -2.379 1.00 0.00 O ATOM 128 CB ASN A 181 -4.359 -2.243 -1.951 1.00 0.00 C ATOM 129 CG ASN A 181 -3.712 -1.014 -2.590 1.00 0.00 C ATOM 130 OD1 ASN A 181 -3.203 -0.153 -1.713 1.00 0.00 O flip ATOM 131 ND2 ASN A 181 -3.677 -0.856 -3.800 1.00 0.00 N flip ATOM 0 H ASN A 181 -5.182 -3.734 -0.142 1.00 0.00 H new ATOM 0 HA ASN A 181 -5.138 -0.984 -0.389 1.00 0.00 H new ATOM 0 HB2 ASN A 181 -3.603 -2.822 -1.420 1.00 0.00 H new ATOM 0 HB3 ASN A 181 -4.767 -2.889 -2.728 1.00 0.00 H new ATOM 0 HD21 ASN A 181 -4.087 -1.556 -4.418 1.00 0.00 H new ATOM 0 HD22 ASN A 181 -3.238 -0.024 -4.193 1.00 0.00 H new ATOM 138 N ILE A 182 -7.646 -2.422 -1.842 1.00 0.00 N ATOM 139 CA ILE A 182 -8.878 -2.224 -2.588 1.00 0.00 C ATOM 140 C ILE A 182 -9.792 -1.276 -1.809 1.00 0.00 C ATOM 141 O ILE A 182 -10.761 -0.754 -2.358 1.00 0.00 O ATOM 142 CB ILE A 182 -9.525 -3.570 -2.920 1.00 0.00 C ATOM 143 CG1 ILE A 182 -8.715 -4.322 -3.977 1.00 0.00 C ATOM 144 CG2 ILE A 182 -10.985 -3.386 -3.339 1.00 0.00 C ATOM 145 CD1 ILE A 182 -7.385 -4.814 -3.402 1.00 0.00 C ATOM 0 H ILE A 182 -7.576 -3.321 -1.366 1.00 0.00 H new ATOM 0 HA ILE A 182 -8.672 -1.751 -3.548 1.00 0.00 H new ATOM 0 HB ILE A 182 -9.523 -4.183 -2.018 1.00 0.00 H new ATOM 0 HG12 ILE A 182 -9.291 -5.170 -4.346 1.00 0.00 H new ATOM 0 HG13 ILE A 182 -8.527 -3.669 -4.829 1.00 0.00 H new ATOM 0 HG21 ILE A 182 -11.422 -4.357 -3.570 1.00 0.00 H new ATOM 0 HG22 ILE A 182 -11.541 -2.922 -2.525 1.00 0.00 H new ATOM 0 HG23 ILE A 182 -11.033 -2.748 -4.221 1.00 0.00 H new ATOM 0 HD11 ILE A 182 -6.829 -5.345 -4.174 1.00 0.00 H new ATOM 0 HD12 ILE A 182 -6.801 -3.961 -3.056 1.00 0.00 H new ATOM 0 HD13 ILE A 182 -7.577 -5.486 -2.566 1.00 0.00 H new ATOM 157 N THR A 183 -9.452 -1.082 -0.543 1.00 0.00 N ATOM 158 CA THR A 183 -10.231 -0.208 0.316 1.00 0.00 C ATOM 159 C THR A 183 -9.400 1.009 0.732 1.00 0.00 C ATOM 160 O THR A 183 -9.951 2.063 1.045 1.00 0.00 O ATOM 161 CB THR A 183 -10.734 -1.033 1.501 1.00 0.00 C ATOM 162 OG1 THR A 183 -11.590 -2.006 0.909 1.00 0.00 O ATOM 163 CG2 THR A 183 -11.659 -0.234 2.422 1.00 0.00 C ATOM 0 H THR A 183 -8.647 -1.516 -0.092 1.00 0.00 H new ATOM 0 HA THR A 183 -11.098 0.193 -0.210 1.00 0.00 H new ATOM 0 HB THR A 183 -9.882 -1.401 2.073 1.00 0.00 H new ATOM 0 HG1 THR A 183 -11.959 -2.586 1.608 1.00 0.00 H new ATOM 0 HG21 THR A 183 -11.987 -0.867 3.246 1.00 0.00 H new ATOM 0 HG22 THR A 183 -11.122 0.628 2.818 1.00 0.00 H new ATOM 0 HG23 THR A 183 -12.528 0.107 1.859 1.00 0.00 H new ATOM 171 N ILE A 184 -8.089 0.821 0.719 1.00 0.00 N ATOM 172 CA ILE A 184 -7.177 1.890 1.091 1.00 0.00 C ATOM 173 C ILE A 184 -6.619 2.541 -0.176 1.00 0.00 C ATOM 174 O ILE A 184 -6.440 3.757 -0.226 1.00 0.00 O ATOM 175 CB ILE A 184 -6.098 1.368 2.041 1.00 0.00 C ATOM 176 CG1 ILE A 184 -6.654 1.184 3.454 1.00 0.00 C ATOM 177 CG2 ILE A 184 -4.865 2.274 2.022 1.00 0.00 C ATOM 178 CD1 ILE A 184 -7.705 0.073 3.490 1.00 0.00 C ATOM 0 H ILE A 184 -7.636 -0.055 0.457 1.00 0.00 H new ATOM 0 HA ILE A 184 -7.705 2.667 1.643 1.00 0.00 H new ATOM 0 HB ILE A 184 -5.780 0.386 1.690 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -5.842 0.943 4.140 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -7.096 2.119 3.799 1.00 0.00 H new ATOM 0 HG21 ILE A 184 -4.113 1.880 2.706 1.00 0.00 H new ATOM 0 HG22 ILE A 184 -4.455 2.309 1.013 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -5.148 3.280 2.334 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -8.084 -0.037 4.506 1.00 0.00 H new ATOM 0 HD12 ILE A 184 -8.527 0.328 2.822 1.00 0.00 H new ATOM 0 HD13 ILE A 184 -7.254 -0.865 3.168 1.00 0.00 H new ATOM 190 N LYS A 185 -6.358 1.703 -1.169 1.00 0.00 N ATOM 191 CA LYS A 185 -5.824 2.183 -2.432 1.00 0.00 C ATOM 192 C LYS A 185 -4.538 2.968 -2.171 1.00 0.00 C ATOM 193 O LYS A 185 -4.294 3.995 -2.804 1.00 0.00 O ATOM 194 CB LYS A 185 -6.885 2.976 -3.197 1.00 0.00 C ATOM 195 CG LYS A 185 -6.488 3.149 -4.664 1.00 0.00 C ATOM 196 CD LYS A 185 -7.242 2.161 -5.557 1.00 0.00 C ATOM 197 CE LYS A 185 -6.287 1.458 -6.524 1.00 0.00 C ATOM 198 NZ LYS A 185 -6.238 0.006 -6.241 1.00 0.00 N ATOM 0 H LYS A 185 -6.506 0.695 -1.124 1.00 0.00 H new ATOM 0 HA LYS A 185 -5.561 1.345 -3.077 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -7.844 2.462 -3.134 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -7.017 3.954 -2.734 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -6.701 4.169 -4.984 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -5.414 2.998 -4.774 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -7.750 1.421 -4.939 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -8.012 2.688 -6.120 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -6.613 1.623 -7.551 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -5.289 1.886 -6.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -5.585 -0.456 -6.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -5.906 -0.147 -5.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -7.189 -0.401 -6.350 1.00 0.00 H new ATOM 212 N GLN A 186 -3.749 2.457 -1.238 1.00 0.00 N ATOM 213 CA GLN A 186 -2.493 3.099 -0.886 1.00 0.00 C ATOM 214 C GLN A 186 -1.522 2.076 -0.292 1.00 0.00 C ATOM 215 O GLN A 186 -0.340 2.067 -0.632 1.00 0.00 O ATOM 216 CB GLN A 186 -2.725 4.261 0.083 1.00 0.00 C ATOM 217 CG GLN A 186 -3.570 5.357 -0.569 1.00 0.00 C ATOM 218 CD GLN A 186 -3.709 6.566 0.359 1.00 0.00 C ATOM 219 OE1 GLN A 186 -3.233 7.655 0.078 1.00 0.00 O ATOM 220 NE2 GLN A 186 -4.385 6.316 1.477 1.00 0.00 N ATOM 0 H GLN A 186 -3.954 1.606 -0.715 1.00 0.00 H new ATOM 0 HA GLN A 186 -2.049 3.508 -1.794 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -3.225 3.897 0.980 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -1.767 4.674 0.397 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -3.110 5.666 -1.508 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -4.558 4.964 -0.811 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -4.757 5.382 1.650 1.00 0.00 H new ATOM 0 HE22 GLN A 186 -4.532 7.058 2.161 1.00 0.00 H new ATOM 229 N HIS A 187 -2.057 1.239 0.584 1.00 0.00 N ATOM 230 CA HIS A 187 -1.253 0.214 1.228 1.00 0.00 C ATOM 231 C HIS A 187 -0.237 -0.343 0.229 1.00 0.00 C ATOM 232 O HIS A 187 -0.462 -0.301 -0.979 1.00 0.00 O ATOM 233 CB HIS A 187 -2.141 -0.871 1.838 1.00 0.00 C ATOM 234 CG HIS A 187 -2.466 -0.651 3.296 1.00 0.00 C ATOM 235 ND1 HIS A 187 -2.454 0.600 3.887 1.00 0.00 N ATOM 236 CD2 HIS A 187 -2.811 -1.536 4.276 1.00 0.00 C ATOM 237 CE1 HIS A 187 -2.778 0.463 5.164 1.00 0.00 C ATOM 238 NE2 HIS A 187 -2.998 -0.862 5.402 1.00 0.00 N ATOM 0 H HIS A 187 -3.038 1.249 0.863 1.00 0.00 H new ATOM 0 HA HIS A 187 -0.695 0.651 2.056 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -3.072 -0.925 1.273 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -1.646 -1.836 1.728 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -2.914 -2.604 4.155 1.00 0.00 H new ATOM 0 HE1 HIS A 187 -2.855 1.260 5.889 1.00 0.00 H new ATOM 0 HE2 HIS A 187 -3.263 -1.268 6.300 1.00 0.00 H new ATOM 247 N THR A 188 0.860 -0.853 0.771 1.00 0.00 N ATOM 248 CA THR A 188 1.910 -1.419 -0.059 1.00 0.00 C ATOM 249 C THR A 188 2.754 -0.305 -0.683 1.00 0.00 C ATOM 250 O THR A 188 3.978 -0.306 -0.562 1.00 0.00 O ATOM 251 CB THR A 188 1.255 -2.338 -1.091 1.00 0.00 C ATOM 252 OG1 THR A 188 2.052 -3.519 -1.060 1.00 0.00 O ATOM 253 CG2 THR A 188 1.415 -1.819 -2.521 1.00 0.00 C ATOM 0 H THR A 188 1.044 -0.886 1.774 1.00 0.00 H new ATOM 0 HA THR A 188 2.604 -2.016 0.533 1.00 0.00 H new ATOM 0 HB THR A 188 0.195 -2.446 -0.860 1.00 0.00 H new ATOM 0 HG1 THR A 188 1.696 -4.170 -1.700 1.00 0.00 H new ATOM 0 HG21 THR A 188 0.932 -2.508 -3.214 1.00 0.00 H new ATOM 0 HG22 THR A 188 0.952 -0.836 -2.605 1.00 0.00 H new ATOM 0 HG23 THR A 188 2.475 -1.743 -2.764 1.00 0.00 H new ATOM 261 N VAL A 189 2.065 0.617 -1.340 1.00 0.00 N ATOM 262 CA VAL A 189 2.736 1.733 -1.985 1.00 0.00 C ATOM 263 C VAL A 189 3.298 2.672 -0.915 1.00 0.00 C ATOM 264 O VAL A 189 4.116 3.541 -1.214 1.00 0.00 O ATOM 265 CB VAL A 189 1.776 2.432 -2.950 1.00 0.00 C ATOM 266 CG1 VAL A 189 2.324 3.798 -3.374 1.00 0.00 C ATOM 267 CG2 VAL A 189 1.488 1.554 -4.168 1.00 0.00 C ATOM 0 H VAL A 189 1.050 0.614 -1.439 1.00 0.00 H new ATOM 0 HA VAL A 189 3.577 1.381 -2.582 1.00 0.00 H new ATOM 0 HB VAL A 189 0.834 2.597 -2.427 1.00 0.00 H new ATOM 0 HG11 VAL A 189 1.623 4.274 -4.060 1.00 0.00 H new ATOM 0 HG12 VAL A 189 2.454 4.427 -2.493 1.00 0.00 H new ATOM 0 HG13 VAL A 189 3.285 3.666 -3.871 1.00 0.00 H new ATOM 0 HG21 VAL A 189 0.803 2.074 -4.838 1.00 0.00 H new ATOM 0 HG22 VAL A 189 2.420 1.344 -4.693 1.00 0.00 H new ATOM 0 HG23 VAL A 189 1.035 0.617 -3.842 1.00 0.00 H new ATOM 277 N THR A 190 2.835 2.466 0.309 1.00 0.00 N ATOM 278 CA THR A 190 3.281 3.283 1.425 1.00 0.00 C ATOM 279 C THR A 190 4.803 3.441 1.396 1.00 0.00 C ATOM 280 O THR A 190 5.331 4.469 1.817 1.00 0.00 O ATOM 281 CB THR A 190 2.762 2.645 2.716 1.00 0.00 C ATOM 282 OG1 THR A 190 2.891 1.245 2.488 1.00 0.00 O ATOM 283 CG2 THR A 190 1.259 2.854 2.908 1.00 0.00 C ATOM 0 H THR A 190 2.156 1.745 0.553 1.00 0.00 H new ATOM 0 HA THR A 190 2.879 4.294 1.360 1.00 0.00 H new ATOM 0 HB THR A 190 3.299 3.062 3.568 1.00 0.00 H new ATOM 0 HG1 THR A 190 2.578 0.755 3.277 1.00 0.00 H new ATOM 0 HG21 THR A 190 0.942 2.382 3.838 1.00 0.00 H new ATOM 0 HG22 THR A 190 1.043 3.921 2.950 1.00 0.00 H new ATOM 0 HG23 THR A 190 0.720 2.407 2.073 1.00 0.00 H new ATOM 291 N THR A 191 5.464 2.409 0.895 1.00 0.00 N ATOM 292 CA THR A 191 6.914 2.419 0.805 1.00 0.00 C ATOM 293 C THR A 191 7.371 1.793 -0.513 1.00 0.00 C ATOM 294 O THR A 191 7.808 2.498 -1.422 1.00 0.00 O ATOM 295 CB THR A 191 7.470 1.709 2.040 1.00 0.00 C ATOM 296 OG1 THR A 191 6.790 0.457 2.057 1.00 0.00 O ATOM 297 CG2 THR A 191 7.042 2.382 3.346 1.00 0.00 C ATOM 0 H THR A 191 5.022 1.559 0.546 1.00 0.00 H new ATOM 0 HA THR A 191 7.302 3.438 0.796 1.00 0.00 H new ATOM 0 HB THR A 191 8.558 1.684 1.984 1.00 0.00 H new ATOM 0 HG1 THR A 191 7.092 -0.069 2.826 1.00 0.00 H new ATOM 0 HG21 THR A 191 7.464 1.838 4.191 1.00 0.00 H new ATOM 0 HG22 THR A 191 7.402 3.411 3.360 1.00 0.00 H new ATOM 0 HG23 THR A 191 5.954 2.377 3.418 1.00 0.00 H new ATOM 305 N THR A 192 7.255 0.475 -0.577 1.00 0.00 N ATOM 306 CA THR A 192 7.651 -0.255 -1.769 1.00 0.00 C ATOM 307 C THR A 192 7.320 -1.741 -1.619 1.00 0.00 C ATOM 308 O THR A 192 6.618 -2.312 -2.453 1.00 0.00 O ATOM 309 CB THR A 192 9.137 0.015 -2.018 1.00 0.00 C ATOM 310 OG1 THR A 192 9.144 1.141 -2.891 1.00 0.00 O ATOM 311 CG2 THR A 192 9.805 -1.094 -2.833 1.00 0.00 C ATOM 0 H THR A 192 6.892 -0.107 0.178 1.00 0.00 H new ATOM 0 HA THR A 192 7.094 0.083 -2.643 1.00 0.00 H new ATOM 0 HB THR A 192 9.651 0.123 -1.063 1.00 0.00 H new ATOM 0 HG1 THR A 192 8.590 1.854 -2.510 1.00 0.00 H new ATOM 0 HG21 THR A 192 10.858 -0.853 -2.981 1.00 0.00 H new ATOM 0 HG22 THR A 192 9.721 -2.040 -2.298 1.00 0.00 H new ATOM 0 HG23 THR A 192 9.313 -1.180 -3.802 1.00 0.00 H new ATOM 319 N THR A 193 7.843 -2.326 -0.552 1.00 0.00 N ATOM 320 CA THR A 193 7.613 -3.735 -0.282 1.00 0.00 C ATOM 321 C THR A 193 8.086 -4.093 1.127 1.00 0.00 C ATOM 322 O THR A 193 7.350 -4.709 1.896 1.00 0.00 O ATOM 323 CB THR A 193 8.304 -4.546 -1.380 1.00 0.00 C ATOM 324 OG1 THR A 193 7.546 -5.751 -1.451 1.00 0.00 O ATOM 325 CG2 THR A 193 9.703 -5.010 -0.971 1.00 0.00 C ATOM 0 H THR A 193 8.426 -1.850 0.136 1.00 0.00 H new ATOM 0 HA THR A 193 6.549 -3.973 -0.303 1.00 0.00 H new ATOM 0 HB THR A 193 8.371 -3.946 -2.287 1.00 0.00 H new ATOM 0 HG1 THR A 193 7.925 -6.335 -2.141 1.00 0.00 H new ATOM 0 HG21 THR A 193 10.149 -5.581 -1.785 1.00 0.00 H new ATOM 0 HG22 THR A 193 10.325 -4.142 -0.753 1.00 0.00 H new ATOM 0 HG23 THR A 193 9.633 -5.638 -0.083 1.00 0.00 H new ATOM 333 N LYS A 194 9.313 -3.690 1.426 1.00 0.00 N ATOM 334 CA LYS A 194 9.893 -3.960 2.729 1.00 0.00 C ATOM 335 C LYS A 194 9.746 -5.449 3.049 1.00 0.00 C ATOM 336 O LYS A 194 9.465 -6.254 2.163 1.00 0.00 O ATOM 337 CB LYS A 194 9.283 -3.041 3.788 1.00 0.00 C ATOM 338 CG LYS A 194 10.373 -2.403 4.654 1.00 0.00 C ATOM 339 CD LYS A 194 9.771 -1.405 5.645 1.00 0.00 C ATOM 340 CE LYS A 194 10.135 0.032 5.265 1.00 0.00 C ATOM 341 NZ LYS A 194 10.996 0.641 6.304 1.00 0.00 N ATOM 0 H LYS A 194 9.921 -3.178 0.787 1.00 0.00 H new ATOM 0 HA LYS A 194 10.960 -3.738 2.724 1.00 0.00 H new ATOM 0 HB2 LYS A 194 8.696 -2.261 3.303 1.00 0.00 H new ATOM 0 HB3 LYS A 194 8.599 -3.610 4.418 1.00 0.00 H new ATOM 0 HG2 LYS A 194 10.912 -3.179 5.197 1.00 0.00 H new ATOM 0 HG3 LYS A 194 11.098 -1.896 4.017 1.00 0.00 H new ATOM 0 HD2 LYS A 194 8.687 -1.516 5.665 1.00 0.00 H new ATOM 0 HD3 LYS A 194 10.133 -1.622 6.650 1.00 0.00 H new ATOM 0 HE2 LYS A 194 10.652 0.041 4.305 1.00 0.00 H new ATOM 0 HE3 LYS A 194 9.227 0.623 5.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 194 11.234 1.616 6.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 194 10.490 0.650 7.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 194 11.870 0.086 6.400 1.00 0.00 H new ATOM 355 N GLY A 195 9.943 -5.771 4.320 1.00 0.00 N ATOM 356 CA GLY A 195 9.835 -7.149 4.768 1.00 0.00 C ATOM 357 C GLY A 195 11.217 -7.741 5.056 1.00 0.00 C ATOM 358 O GLY A 195 11.326 -8.802 5.669 1.00 0.00 O ATOM 0 H GLY A 195 10.177 -5.101 5.053 1.00 0.00 H new ATOM 0 HA2 GLY A 195 9.221 -7.196 5.667 1.00 0.00 H new ATOM 0 HA3 GLY A 195 9.332 -7.745 4.006 1.00 0.00 H new TER 362 GLY A 195