USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 133 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 Single : A 181 ASN :FLIP amide:sc= 0.812 F(o=-0.034,f=0.81) 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= 0 X(o=0,f=-0.0061) USER MOD Single : A 188 THR OG1 : rot 89:sc= 1.26 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 94:sc= 0.974 USER MOD Single : A 193 THR OG1 : rot 180:sc= -0.965 USER MOD Single : A 194 LYS NZ :NH3+ -146:sc= -0.0926 (180deg=-0.739) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 180 -10.742 0.691 -2.257 1.00 0.00 N ATOM 2 CA VAL A 180 -10.263 -0.586 -1.755 1.00 0.00 C ATOM 3 C VAL A 180 -8.958 -0.950 -2.466 1.00 0.00 C ATOM 4 O VAL A 180 -8.686 -2.124 -2.709 1.00 0.00 O ATOM 5 CB VAL A 180 -11.348 -1.652 -1.916 1.00 0.00 C ATOM 6 CG1 VAL A 180 -11.064 -2.862 -1.022 1.00 0.00 C ATOM 7 CG2 VAL A 180 -12.734 -1.072 -1.629 1.00 0.00 C ATOM 0 HA VAL A 180 -10.046 -0.521 -0.689 1.00 0.00 H new ATOM 0 HB VAL A 180 -11.335 -1.990 -2.952 1.00 0.00 H new ATOM 0 HG11 VAL A 180 -11.850 -3.605 -1.155 1.00 0.00 H new ATOM 0 HG12 VAL A 180 -10.103 -3.298 -1.294 1.00 0.00 H new ATOM 0 HG13 VAL A 180 -11.037 -2.546 0.021 1.00 0.00 H new ATOM 0 HG21 VAL A 180 -13.487 -1.851 -1.751 1.00 0.00 H new ATOM 0 HG22 VAL A 180 -12.766 -0.693 -0.607 1.00 0.00 H new ATOM 0 HG23 VAL A 180 -12.939 -0.258 -2.324 1.00 0.00 H new ATOM 17 N ASN A 181 -8.184 0.080 -2.778 1.00 0.00 N ATOM 18 CA ASN A 181 -6.914 -0.117 -3.456 1.00 0.00 C ATOM 19 C ASN A 181 -5.839 0.728 -2.770 1.00 0.00 C ATOM 20 O ASN A 181 -4.769 0.956 -3.335 1.00 0.00 O ATOM 21 CB ASN A 181 -6.996 0.320 -4.920 1.00 0.00 C ATOM 22 CG ASN A 181 -6.049 -0.506 -5.792 1.00 0.00 C ATOM 23 OD1 ASN A 181 -6.667 -1.348 -6.615 1.00 0.00 O flip ATOM 24 ND2 ASN A 181 -4.837 -0.385 -5.724 1.00 0.00 N flip ATOM 0 H ASN A 181 -8.412 1.053 -2.574 1.00 0.00 H new ATOM 0 HA ASN A 181 -6.669 -1.178 -3.410 1.00 0.00 H new ATOM 0 HB2 ASN A 181 -8.019 0.208 -5.280 1.00 0.00 H new ATOM 0 HB3 ASN A 181 -6.743 1.377 -5.003 1.00 0.00 H new ATOM 0 HD21 ASN A 181 -4.427 0.281 -5.069 1.00 0.00 H new ATOM 0 HD22 ASN A 181 -4.234 -0.950 -6.322 1.00 0.00 H new ATOM 31 N ILE A 182 -6.160 1.171 -1.563 1.00 0.00 N ATOM 32 CA ILE A 182 -5.235 1.987 -0.795 1.00 0.00 C ATOM 33 C ILE A 182 -4.266 1.077 -0.037 1.00 0.00 C ATOM 34 O ILE A 182 -3.057 1.303 -0.050 1.00 0.00 O ATOM 35 CB ILE A 182 -5.999 2.959 0.107 1.00 0.00 C ATOM 36 CG1 ILE A 182 -6.521 4.154 -0.693 1.00 0.00 C ATOM 37 CG2 ILE A 182 -5.138 3.396 1.295 1.00 0.00 C ATOM 38 CD1 ILE A 182 -7.950 3.906 -1.179 1.00 0.00 C ATOM 0 H ILE A 182 -7.048 0.980 -1.098 1.00 0.00 H new ATOM 0 HA ILE A 182 -4.635 2.609 -1.459 1.00 0.00 H new ATOM 0 HB ILE A 182 -6.867 2.439 0.512 1.00 0.00 H new ATOM 0 HG12 ILE A 182 -6.494 5.051 -0.074 1.00 0.00 H new ATOM 0 HG13 ILE A 182 -5.869 4.337 -1.547 1.00 0.00 H new ATOM 0 HG21 ILE A 182 -5.704 4.086 1.920 1.00 0.00 H new ATOM 0 HG22 ILE A 182 -4.857 2.522 1.882 1.00 0.00 H new ATOM 0 HG23 ILE A 182 -4.239 3.892 0.930 1.00 0.00 H new ATOM 0 HD11 ILE A 182 -8.297 4.771 -1.745 1.00 0.00 H new ATOM 0 HD12 ILE A 182 -7.969 3.023 -1.818 1.00 0.00 H new ATOM 0 HD13 ILE A 182 -8.604 3.748 -0.321 1.00 0.00 H new ATOM 50 N THR A 183 -4.834 0.066 0.605 1.00 0.00 N ATOM 51 CA THR A 183 -4.037 -0.880 1.366 1.00 0.00 C ATOM 52 C THR A 183 -3.050 -1.606 0.449 1.00 0.00 C ATOM 53 O THR A 183 -1.904 -1.843 0.828 1.00 0.00 O ATOM 54 CB THR A 183 -4.994 -1.824 2.098 1.00 0.00 C ATOM 55 OG1 THR A 183 -5.328 -1.122 3.292 1.00 0.00 O ATOM 56 CG2 THR A 183 -4.298 -3.093 2.594 1.00 0.00 C ATOM 0 H THR A 183 -5.837 -0.118 0.613 1.00 0.00 H new ATOM 0 HA THR A 183 -3.425 -0.372 2.111 1.00 0.00 H new ATOM 0 HB THR A 183 -5.815 -2.096 1.434 1.00 0.00 H new ATOM 0 HG1 THR A 183 -5.947 -1.662 3.826 1.00 0.00 H new ATOM 0 HG21 THR A 183 -5.021 -3.728 3.106 1.00 0.00 H new ATOM 0 HG22 THR A 183 -3.878 -3.633 1.745 1.00 0.00 H new ATOM 0 HG23 THR A 183 -3.499 -2.823 3.284 1.00 0.00 H new ATOM 64 N ILE A 184 -3.531 -1.938 -0.740 1.00 0.00 N ATOM 65 CA ILE A 184 -2.705 -2.631 -1.713 1.00 0.00 C ATOM 66 C ILE A 184 -1.535 -1.732 -2.118 1.00 0.00 C ATOM 67 O ILE A 184 -0.382 -2.158 -2.086 1.00 0.00 O ATOM 68 CB ILE A 184 -3.554 -3.104 -2.897 1.00 0.00 C ATOM 69 CG1 ILE A 184 -4.654 -4.061 -2.434 1.00 0.00 C ATOM 70 CG2 ILE A 184 -2.678 -3.720 -3.989 1.00 0.00 C ATOM 71 CD1 ILE A 184 -6.040 -3.513 -2.779 1.00 0.00 C ATOM 0 H ILE A 184 -4.482 -1.740 -1.051 1.00 0.00 H new ATOM 0 HA ILE A 184 -2.278 -3.533 -1.274 1.00 0.00 H new ATOM 0 HB ILE A 184 -4.047 -2.235 -3.334 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -4.516 -5.034 -2.906 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -4.578 -4.215 -1.358 1.00 0.00 H new ATOM 0 HG21 ILE A 184 -3.306 -4.047 -4.818 1.00 0.00 H new ATOM 0 HG22 ILE A 184 -1.965 -2.977 -4.346 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -2.138 -4.575 -3.583 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -6.803 -4.213 -2.439 1.00 0.00 H new ATOM 0 HD12 ILE A 184 -6.184 -2.551 -2.286 1.00 0.00 H new ATOM 0 HD13 ILE A 184 -6.122 -3.384 -3.858 1.00 0.00 H new ATOM 83 N LYS A 185 -1.873 -0.505 -2.486 1.00 0.00 N ATOM 84 CA LYS A 185 -0.865 0.458 -2.895 1.00 0.00 C ATOM 85 C LYS A 185 0.085 0.724 -1.725 1.00 0.00 C ATOM 86 O LYS A 185 1.239 1.094 -1.931 1.00 0.00 O ATOM 87 CB LYS A 185 -1.526 1.722 -3.451 1.00 0.00 C ATOM 88 CG LYS A 185 -1.446 1.756 -4.979 1.00 0.00 C ATOM 89 CD LYS A 185 -2.107 3.019 -5.533 1.00 0.00 C ATOM 90 CE LYS A 185 -1.131 3.810 -6.406 1.00 0.00 C ATOM 91 NZ LYS A 185 -1.861 4.556 -7.456 1.00 0.00 N ATOM 0 H LYS A 185 -2.831 -0.156 -2.509 1.00 0.00 H new ATOM 0 HA LYS A 185 -0.263 0.056 -3.710 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -2.569 1.759 -3.137 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -1.037 2.604 -3.038 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -0.403 1.719 -5.293 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -1.935 0.874 -5.392 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -2.986 2.747 -6.118 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -2.453 3.644 -4.710 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -0.562 4.504 -5.788 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -0.413 3.131 -6.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -1.183 5.087 -8.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -2.385 3.888 -8.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -2.528 5.218 -7.011 1.00 0.00 H new ATOM 105 N GLN A 186 -0.437 0.523 -0.524 1.00 0.00 N ATOM 106 CA GLN A 186 0.350 0.737 0.678 1.00 0.00 C ATOM 107 C GLN A 186 1.347 -0.409 0.871 1.00 0.00 C ATOM 108 O GLN A 186 2.549 -0.178 0.986 1.00 0.00 O ATOM 109 CB GLN A 186 -0.553 0.889 1.904 1.00 0.00 C ATOM 110 CG GLN A 186 -0.502 2.320 2.447 1.00 0.00 C ATOM 111 CD GLN A 186 0.289 2.381 3.756 1.00 0.00 C ATOM 112 OE1 GLN A 186 -0.215 2.091 4.828 1.00 0.00 O ATOM 113 NE2 GLN A 186 1.550 2.775 3.608 1.00 0.00 N ATOM 0 H GLN A 186 -1.395 0.214 -0.358 1.00 0.00 H new ATOM 0 HA GLN A 186 0.910 1.665 0.562 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -1.579 0.633 1.639 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -0.240 0.190 2.680 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -0.042 2.977 1.709 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -1.515 2.687 2.612 1.00 0.00 H new ATOM 0 HE21 GLN A 186 1.908 3.003 2.680 1.00 0.00 H new ATOM 0 HE22 GLN A 186 2.160 2.850 4.422 1.00 0.00 H new ATOM 122 N HIS A 187 0.808 -1.620 0.900 1.00 0.00 N ATOM 123 CA HIS A 187 1.635 -2.802 1.076 1.00 0.00 C ATOM 124 C HIS A 187 2.685 -2.865 -0.035 1.00 0.00 C ATOM 125 O HIS A 187 3.685 -3.569 0.090 1.00 0.00 O ATOM 126 CB HIS A 187 0.772 -4.063 1.148 1.00 0.00 C ATOM 127 CG HIS A 187 0.820 -4.764 2.484 1.00 0.00 C ATOM 128 ND1 HIS A 187 1.431 -5.993 2.664 1.00 0.00 N ATOM 129 CD2 HIS A 187 0.328 -4.398 3.702 1.00 0.00 C ATOM 130 CE1 HIS A 187 1.305 -6.341 3.936 1.00 0.00 C ATOM 131 NE2 HIS A 187 0.622 -5.351 4.578 1.00 0.00 N ATOM 0 H HIS A 187 -0.190 -1.808 0.805 1.00 0.00 H new ATOM 0 HA HIS A 187 2.166 -2.740 2.026 1.00 0.00 H new ATOM 0 HB2 HIS A 187 -0.261 -3.797 0.926 1.00 0.00 H new ATOM 0 HB3 HIS A 187 1.096 -4.757 0.373 1.00 0.00 H new ATOM 0 HD2 HIS A 187 -0.210 -3.487 3.918 1.00 0.00 H new ATOM 0 HE1 HIS A 187 1.678 -7.249 4.386 1.00 0.00 H new ATOM 0 HE2 HIS A 187 0.377 -5.344 5.568 1.00 0.00 H new ATOM 140 N THR A 188 2.420 -2.118 -1.097 1.00 0.00 N ATOM 141 CA THR A 188 3.329 -2.080 -2.230 1.00 0.00 C ATOM 142 C THR A 188 4.465 -1.088 -1.969 1.00 0.00 C ATOM 143 O THR A 188 5.519 -1.166 -2.599 1.00 0.00 O ATOM 144 CB THR A 188 2.513 -1.753 -3.482 1.00 0.00 C ATOM 145 OG1 THR A 188 1.612 -2.851 -3.605 1.00 0.00 O ATOM 146 CG2 THR A 188 3.350 -1.814 -4.760 1.00 0.00 C ATOM 0 H THR A 188 1.589 -1.535 -1.197 1.00 0.00 H new ATOM 0 HA THR A 188 3.811 -3.046 -2.382 1.00 0.00 H new ATOM 0 HB THR A 188 2.077 -0.759 -3.381 1.00 0.00 H new ATOM 0 HG1 THR A 188 0.795 -2.662 -3.097 1.00 0.00 H new ATOM 0 HG21 THR A 188 2.722 -1.574 -5.618 1.00 0.00 H new ATOM 0 HG22 THR A 188 4.166 -1.095 -4.695 1.00 0.00 H new ATOM 0 HG23 THR A 188 3.759 -2.817 -4.879 1.00 0.00 H new ATOM 154 N VAL A 189 4.211 -0.178 -1.041 1.00 0.00 N ATOM 155 CA VAL A 189 5.198 0.829 -0.689 1.00 0.00 C ATOM 156 C VAL A 189 6.298 0.184 0.157 1.00 0.00 C ATOM 157 O VAL A 189 7.455 0.598 0.097 1.00 0.00 O ATOM 158 CB VAL A 189 4.518 2.007 0.012 1.00 0.00 C ATOM 159 CG1 VAL A 189 5.545 2.882 0.733 1.00 0.00 C ATOM 160 CG2 VAL A 189 3.693 2.831 -0.979 1.00 0.00 C ATOM 0 H VAL A 189 3.335 -0.117 -0.521 1.00 0.00 H new ATOM 0 HA VAL A 189 5.670 1.231 -1.586 1.00 0.00 H new ATOM 0 HB VAL A 189 3.837 1.605 0.762 1.00 0.00 H new ATOM 0 HG11 VAL A 189 5.036 3.712 1.223 1.00 0.00 H new ATOM 0 HG12 VAL A 189 6.070 2.287 1.480 1.00 0.00 H new ATOM 0 HG13 VAL A 189 6.262 3.272 0.011 1.00 0.00 H new ATOM 0 HG21 VAL A 189 3.220 3.662 -0.456 1.00 0.00 H new ATOM 0 HG22 VAL A 189 4.345 3.219 -1.761 1.00 0.00 H new ATOM 0 HG23 VAL A 189 2.925 2.200 -1.427 1.00 0.00 H new ATOM 170 N THR A 190 5.898 -0.819 0.926 1.00 0.00 N ATOM 171 CA THR A 190 6.835 -1.525 1.783 1.00 0.00 C ATOM 172 C THR A 190 7.928 -2.192 0.944 1.00 0.00 C ATOM 173 O THR A 190 9.114 -2.042 1.231 1.00 0.00 O ATOM 174 CB THR A 190 6.042 -2.511 2.641 1.00 0.00 C ATOM 175 OG1 THR A 190 5.343 -1.682 3.566 1.00 0.00 O ATOM 176 CG2 THR A 190 6.942 -3.377 3.524 1.00 0.00 C ATOM 0 H THR A 190 4.938 -1.159 0.973 1.00 0.00 H new ATOM 0 HA THR A 190 7.355 -0.837 2.450 1.00 0.00 H new ATOM 0 HB THR A 190 5.443 -3.153 1.995 1.00 0.00 H new ATOM 0 HG1 THR A 190 4.801 -2.241 4.161 1.00 0.00 H new ATOM 0 HG21 THR A 190 6.328 -4.059 4.112 1.00 0.00 H new ATOM 0 HG22 THR A 190 7.623 -3.952 2.896 1.00 0.00 H new ATOM 0 HG23 THR A 190 7.518 -2.738 4.194 1.00 0.00 H new ATOM 184 N THR A 191 7.487 -2.913 -0.077 1.00 0.00 N ATOM 185 CA THR A 191 8.412 -3.603 -0.959 1.00 0.00 C ATOM 186 C THR A 191 9.068 -2.613 -1.924 1.00 0.00 C ATOM 187 O THR A 191 10.267 -2.699 -2.187 1.00 0.00 O ATOM 188 CB THR A 191 7.645 -4.722 -1.666 1.00 0.00 C ATOM 189 OG1 THR A 191 7.344 -5.648 -0.626 1.00 0.00 O ATOM 190 CG2 THR A 191 8.527 -5.519 -2.630 1.00 0.00 C ATOM 0 H THR A 191 6.502 -3.034 -0.312 1.00 0.00 H new ATOM 0 HA THR A 191 9.231 -4.054 -0.399 1.00 0.00 H new ATOM 0 HB THR A 191 6.804 -4.295 -2.212 1.00 0.00 H new ATOM 0 HG1 THR A 191 6.845 -6.405 -0.997 1.00 0.00 H new ATOM 0 HG21 THR A 191 7.933 -6.300 -3.105 1.00 0.00 H new ATOM 0 HG22 THR A 191 8.926 -4.852 -3.394 1.00 0.00 H new ATOM 0 HG23 THR A 191 9.350 -5.973 -2.079 1.00 0.00 H new ATOM 198 N THR A 192 8.254 -1.696 -2.425 1.00 0.00 N ATOM 199 CA THR A 192 8.741 -0.691 -3.354 1.00 0.00 C ATOM 200 C THR A 192 9.468 0.425 -2.601 1.00 0.00 C ATOM 201 O THR A 192 9.946 1.381 -3.210 1.00 0.00 O ATOM 202 CB THR A 192 7.551 -0.192 -4.177 1.00 0.00 C ATOM 203 OG1 THR A 192 7.006 -1.377 -4.753 1.00 0.00 O ATOM 204 CG2 THR A 192 7.982 0.644 -5.384 1.00 0.00 C ATOM 0 H THR A 192 7.260 -1.628 -2.205 1.00 0.00 H new ATOM 0 HA THR A 192 9.477 -1.111 -4.040 1.00 0.00 H new ATOM 0 HB THR A 192 6.894 0.401 -3.541 1.00 0.00 H new ATOM 0 HG1 THR A 192 6.285 -1.716 -4.183 1.00 0.00 H new ATOM 0 HG21 THR A 192 7.099 0.973 -5.933 1.00 0.00 H new ATOM 0 HG22 THR A 192 8.542 1.515 -5.042 1.00 0.00 H new ATOM 0 HG23 THR A 192 8.612 0.041 -6.038 1.00 0.00 H new ATOM 212 N THR A 193 9.528 0.266 -1.287 1.00 0.00 N ATOM 213 CA THR A 193 10.189 1.248 -0.444 1.00 0.00 C ATOM 214 C THR A 193 9.903 2.663 -0.948 1.00 0.00 C ATOM 215 O THR A 193 10.820 3.465 -1.113 1.00 0.00 O ATOM 216 CB THR A 193 11.681 0.908 -0.404 1.00 0.00 C ATOM 217 OG1 THR A 193 12.078 0.924 -1.771 1.00 0.00 O ATOM 218 CG2 THR A 193 11.941 -0.532 0.044 1.00 0.00 C ATOM 0 H THR A 193 9.130 -0.528 -0.785 1.00 0.00 H new ATOM 0 HA THR A 193 9.805 1.216 0.576 1.00 0.00 H new ATOM 0 HB THR A 193 12.192 1.596 0.270 1.00 0.00 H new ATOM 0 HG1 THR A 193 13.033 0.715 -1.837 1.00 0.00 H new ATOM 0 HG21 THR A 193 13.014 -0.721 0.055 1.00 0.00 H new ATOM 0 HG22 THR A 193 11.536 -0.680 1.045 1.00 0.00 H new ATOM 0 HG23 THR A 193 11.458 -1.221 -0.649 1.00 0.00 H new ATOM 226 N LYS A 194 8.624 2.927 -1.178 1.00 0.00 N ATOM 227 CA LYS A 194 8.204 4.231 -1.661 1.00 0.00 C ATOM 228 C LYS A 194 8.047 5.183 -0.473 1.00 0.00 C ATOM 229 O LYS A 194 6.944 5.641 -0.182 1.00 0.00 O ATOM 230 CB LYS A 194 6.943 4.106 -2.519 1.00 0.00 C ATOM 231 CG LYS A 194 6.708 5.378 -3.336 1.00 0.00 C ATOM 232 CD LYS A 194 7.553 5.375 -4.611 1.00 0.00 C ATOM 233 CE LYS A 194 8.760 6.303 -4.471 1.00 0.00 C ATOM 234 NZ LYS A 194 10.021 5.533 -4.568 1.00 0.00 N ATOM 0 H LYS A 194 7.866 2.259 -1.039 1.00 0.00 H new ATOM 0 HA LYS A 194 8.965 4.657 -2.315 1.00 0.00 H new ATOM 0 HB2 LYS A 194 7.038 3.251 -3.189 1.00 0.00 H new ATOM 0 HB3 LYS A 194 6.081 3.916 -1.880 1.00 0.00 H new ATOM 0 HG2 LYS A 194 5.652 5.458 -3.595 1.00 0.00 H new ATOM 0 HG3 LYS A 194 6.955 6.252 -2.734 1.00 0.00 H new ATOM 0 HD2 LYS A 194 7.892 4.361 -4.824 1.00 0.00 H new ATOM 0 HD3 LYS A 194 6.943 5.692 -5.457 1.00 0.00 H new ATOM 0 HE2 LYS A 194 8.732 7.065 -5.249 1.00 0.00 H new ATOM 0 HE3 LYS A 194 8.717 6.823 -3.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 194 10.738 5.962 -3.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 194 9.851 4.550 -4.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 194 10.361 5.546 -5.551 1.00 0.00 H new ATOM 248 N GLY A 195 9.168 5.453 0.180 1.00 0.00 N ATOM 249 CA GLY A 195 9.169 6.342 1.330 1.00 0.00 C ATOM 250 C GLY A 195 10.398 7.252 1.318 1.00 0.00 C ATOM 251 O GLY A 195 10.667 7.951 2.294 1.00 0.00 O ATOM 0 H GLY A 195 10.082 5.072 -0.065 1.00 0.00 H new ATOM 0 HA2 GLY A 195 8.263 6.948 1.326 1.00 0.00 H new ATOM 0 HA3 GLY A 195 9.156 5.755 2.248 1.00 0.00 H new TER 255 GLY A 195