USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=7 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= 0.518 F(o=-1.4,f=0.52) 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= -0.143 K(o=-0.14,f=-1.3) USER MOD Single : A 187 HIS : no HD1:sc= -1.2 K(o=-1.2,f=-2.9!) USER MOD Single : A 188 THR OG1 : rot 79:sc= 0.933 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 93:sc= 0.0114 USER MOD Single : A 193 THR OG1 : rot -69:sc= 1.16 USER MOD Single : A 194 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 180 -11.108 -2.132 -2.471 1.00 0.00 N ATOM 2 CA VAL A 180 -10.149 -1.177 -1.943 1.00 0.00 C ATOM 3 C VAL A 180 -8.795 -1.392 -2.622 1.00 0.00 C ATOM 4 O VAL A 180 -8.389 -2.529 -2.861 1.00 0.00 O ATOM 5 CB VAL A 180 -10.078 -1.295 -0.419 1.00 0.00 C ATOM 6 CG1 VAL A 180 -8.953 -0.425 0.146 1.00 0.00 C ATOM 7 CG2 VAL A 180 -11.420 -0.939 0.222 1.00 0.00 C ATOM 0 HA VAL A 180 -10.465 -0.157 -2.163 1.00 0.00 H new ATOM 0 HB VAL A 180 -9.855 -2.333 -0.174 1.00 0.00 H new ATOM 0 HG11 VAL A 180 -8.924 -0.527 1.231 1.00 0.00 H new ATOM 0 HG12 VAL A 180 -8.000 -0.745 -0.274 1.00 0.00 H new ATOM 0 HG13 VAL A 180 -9.133 0.618 -0.116 1.00 0.00 H new ATOM 0 HG21 VAL A 180 -11.342 -1.031 1.305 1.00 0.00 H new ATOM 0 HG22 VAL A 180 -11.686 0.086 -0.037 1.00 0.00 H new ATOM 0 HG23 VAL A 180 -12.190 -1.618 -0.145 1.00 0.00 H new ATOM 17 N ASN A 181 -8.133 -0.282 -2.916 1.00 0.00 N ATOM 18 CA ASN A 181 -6.834 -0.335 -3.564 1.00 0.00 C ATOM 19 C ASN A 181 -5.864 0.593 -2.830 1.00 0.00 C ATOM 20 O ASN A 181 -4.806 0.932 -3.355 1.00 0.00 O ATOM 21 CB ASN A 181 -6.924 0.132 -5.018 1.00 0.00 C ATOM 22 CG ASN A 181 -5.739 -0.386 -5.836 1.00 0.00 C ATOM 23 OD1 ASN A 181 -6.085 -0.998 -6.965 1.00 0.00 O flip ATOM 24 ND2 ASN A 181 -4.585 -0.240 -5.464 1.00 0.00 N flip ATOM 0 H ASN A 181 -8.472 0.659 -2.717 1.00 0.00 H new ATOM 0 HA ASN A 181 -6.486 -1.368 -3.537 1.00 0.00 H new ATOM 0 HB2 ASN A 181 -7.856 -0.220 -5.459 1.00 0.00 H new ATOM 0 HB3 ASN A 181 -6.946 1.221 -5.053 1.00 0.00 H new ATOM 0 HD21 ASN A 181 -4.389 0.240 -4.586 1.00 0.00 H new ATOM 0 HD22 ASN A 181 -3.817 -0.598 -6.032 1.00 0.00 H new ATOM 31 N ILE A 182 -6.261 0.977 -1.625 1.00 0.00 N ATOM 32 CA ILE A 182 -5.441 1.858 -0.813 1.00 0.00 C ATOM 33 C ILE A 182 -4.410 1.026 -0.045 1.00 0.00 C ATOM 34 O ILE A 182 -3.214 1.304 -0.105 1.00 0.00 O ATOM 35 CB ILE A 182 -6.319 2.730 0.087 1.00 0.00 C ATOM 36 CG1 ILE A 182 -6.904 3.908 -0.696 1.00 0.00 C ATOM 37 CG2 ILE A 182 -5.549 3.192 1.326 1.00 0.00 C ATOM 38 CD1 ILE A 182 -8.307 3.580 -1.213 1.00 0.00 C ATOM 0 H ILE A 182 -7.140 0.693 -1.192 1.00 0.00 H new ATOM 0 HA ILE A 182 -4.886 2.550 -1.446 1.00 0.00 H new ATOM 0 HB ILE A 182 -7.156 2.126 0.436 1.00 0.00 H new ATOM 0 HG12 ILE A 182 -6.945 4.790 -0.057 1.00 0.00 H new ATOM 0 HG13 ILE A 182 -6.251 4.152 -1.534 1.00 0.00 H new ATOM 0 HG21 ILE A 182 -6.197 3.810 1.948 1.00 0.00 H new ATOM 0 HG22 ILE A 182 -5.221 2.323 1.896 1.00 0.00 H new ATOM 0 HG23 ILE A 182 -4.680 3.773 1.018 1.00 0.00 H new ATOM 0 HD11 ILE A 182 -8.700 4.433 -1.766 1.00 0.00 H new ATOM 0 HD12 ILE A 182 -8.259 2.713 -1.871 1.00 0.00 H new ATOM 0 HD13 ILE A 182 -8.963 3.360 -0.371 1.00 0.00 H new ATOM 50 N THR A 183 -4.914 0.023 0.659 1.00 0.00 N ATOM 51 CA THR A 183 -4.052 -0.851 1.437 1.00 0.00 C ATOM 52 C THR A 183 -3.036 -1.545 0.528 1.00 0.00 C ATOM 53 O THR A 183 -1.884 -1.738 0.913 1.00 0.00 O ATOM 54 CB THR A 183 -4.943 -1.827 2.208 1.00 0.00 C ATOM 55 OG1 THR A 183 -5.390 -1.075 3.332 1.00 0.00 O ATOM 56 CG2 THR A 183 -4.150 -2.982 2.825 1.00 0.00 C ATOM 0 H THR A 183 -5.907 -0.204 0.707 1.00 0.00 H new ATOM 0 HA THR A 183 -3.462 -0.286 2.159 1.00 0.00 H new ATOM 0 HB THR A 183 -5.706 -2.226 1.540 1.00 0.00 H new ATOM 0 HG1 THR A 183 -5.976 -1.632 3.886 1.00 0.00 H new ATOM 0 HG21 THR A 183 -4.830 -3.645 3.361 1.00 0.00 H new ATOM 0 HG22 THR A 183 -3.646 -3.540 2.036 1.00 0.00 H new ATOM 0 HG23 THR A 183 -3.409 -2.585 3.519 1.00 0.00 H new ATOM 64 N ILE A 184 -3.498 -1.900 -0.661 1.00 0.00 N ATOM 65 CA ILE A 184 -2.644 -2.568 -1.628 1.00 0.00 C ATOM 66 C ILE A 184 -1.488 -1.641 -2.006 1.00 0.00 C ATOM 67 O ILE A 184 -0.323 -1.973 -1.785 1.00 0.00 O ATOM 68 CB ILE A 184 -3.464 -3.048 -2.828 1.00 0.00 C ATOM 69 CG1 ILE A 184 -4.310 -4.269 -2.460 1.00 0.00 C ATOM 70 CG2 ILE A 184 -2.564 -3.317 -4.035 1.00 0.00 C ATOM 71 CD1 ILE A 184 -5.793 -3.902 -2.369 1.00 0.00 C ATOM 0 H ILE A 184 -4.454 -1.738 -0.977 1.00 0.00 H new ATOM 0 HA ILE A 184 -2.205 -3.466 -1.192 1.00 0.00 H new ATOM 0 HB ILE A 184 -4.153 -2.252 -3.112 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -4.170 -5.051 -3.207 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -3.973 -4.675 -1.506 1.00 0.00 H new ATOM 0 HG21 ILE A 184 -3.172 -3.657 -4.874 1.00 0.00 H new ATOM 0 HG22 ILE A 184 -2.043 -2.400 -4.312 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -1.834 -4.086 -3.781 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -6.372 -4.788 -2.106 1.00 0.00 H new ATOM 0 HD12 ILE A 184 -5.932 -3.137 -1.605 1.00 0.00 H new ATOM 0 HD13 ILE A 184 -6.133 -3.519 -3.331 1.00 0.00 H new ATOM 83 N LYS A 185 -1.848 -0.497 -2.570 1.00 0.00 N ATOM 84 CA LYS A 185 -0.854 0.481 -2.980 1.00 0.00 C ATOM 85 C LYS A 185 0.091 0.763 -1.811 1.00 0.00 C ATOM 86 O LYS A 185 1.257 1.098 -2.017 1.00 0.00 O ATOM 87 CB LYS A 185 -1.533 1.733 -3.539 1.00 0.00 C ATOM 88 CG LYS A 185 -0.505 2.689 -4.146 1.00 0.00 C ATOM 89 CD LYS A 185 -1.179 3.697 -5.080 1.00 0.00 C ATOM 90 CE LYS A 185 -0.260 4.063 -6.247 1.00 0.00 C ATOM 91 NZ LYS A 185 0.751 5.056 -5.818 1.00 0.00 N ATOM 0 H LYS A 185 -2.814 -0.226 -2.753 1.00 0.00 H new ATOM 0 HA LYS A 185 -0.245 0.087 -3.794 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -2.262 1.448 -4.297 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -2.081 2.239 -2.744 1.00 0.00 H new ATOM 0 HG2 LYS A 185 0.019 3.219 -3.350 1.00 0.00 H new ATOM 0 HG3 LYS A 185 0.244 2.121 -4.698 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -2.109 3.278 -5.463 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -1.440 4.596 -4.522 1.00 0.00 H new ATOM 0 HE2 LYS A 185 0.237 3.168 -6.621 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -0.850 4.468 -7.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 1.367 5.294 -6.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 0.272 5.916 -5.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 1.325 4.657 -5.048 1.00 0.00 H new ATOM 105 N GLN A 186 -0.446 0.617 -0.609 1.00 0.00 N ATOM 106 CA GLN A 186 0.335 0.852 0.593 1.00 0.00 C ATOM 107 C GLN A 186 1.301 -0.309 0.834 1.00 0.00 C ATOM 108 O GLN A 186 2.502 -0.098 0.995 1.00 0.00 O ATOM 109 CB GLN A 186 -0.575 1.069 1.805 1.00 0.00 C ATOM 110 CG GLN A 186 -0.498 2.516 2.296 1.00 0.00 C ATOM 111 CD GLN A 186 0.348 2.619 3.567 1.00 0.00 C ATOM 112 OE1 GLN A 186 1.146 1.753 3.885 1.00 0.00 O ATOM 113 NE2 GLN A 186 0.129 3.724 4.275 1.00 0.00 N ATOM 0 H GLN A 186 -1.413 0.339 -0.442 1.00 0.00 H new ATOM 0 HA GLN A 186 0.919 1.761 0.451 1.00 0.00 H new ATOM 0 HB2 GLN A 186 -1.604 0.825 1.540 1.00 0.00 H new ATOM 0 HB3 GLN A 186 -0.284 0.392 2.609 1.00 0.00 H new ATOM 0 HG2 GLN A 186 -0.069 3.146 1.517 1.00 0.00 H new ATOM 0 HG3 GLN A 186 -1.502 2.891 2.492 1.00 0.00 H new ATOM 0 HE21 GLN A 186 -0.554 4.410 3.952 1.00 0.00 H new ATOM 0 HE22 GLN A 186 0.644 3.886 5.141 1.00 0.00 H new ATOM 122 N HIS A 187 0.740 -1.510 0.851 1.00 0.00 N ATOM 123 CA HIS A 187 1.537 -2.705 1.070 1.00 0.00 C ATOM 124 C HIS A 187 2.613 -2.809 -0.012 1.00 0.00 C ATOM 125 O HIS A 187 3.581 -3.553 0.139 1.00 0.00 O ATOM 126 CB HIS A 187 0.647 -3.946 1.142 1.00 0.00 C ATOM 127 CG HIS A 187 1.401 -5.251 1.038 1.00 0.00 C ATOM 128 ND1 HIS A 187 1.968 -5.696 -0.143 1.00 0.00 N ATOM 129 CD2 HIS A 187 1.675 -6.198 1.979 1.00 0.00 C ATOM 130 CE1 HIS A 187 2.554 -6.861 0.088 1.00 0.00 C ATOM 131 NE2 HIS A 187 2.371 -7.171 1.403 1.00 0.00 N ATOM 0 H HIS A 187 -0.257 -1.681 0.717 1.00 0.00 H new ATOM 0 HA HIS A 187 2.044 -2.637 2.033 1.00 0.00 H new ATOM 0 HB2 HIS A 187 0.096 -3.931 2.082 1.00 0.00 H new ATOM 0 HB3 HIS A 187 -0.090 -3.899 0.340 1.00 0.00 H new ATOM 0 HD2 HIS A 187 1.377 -6.163 3.016 1.00 0.00 H new ATOM 0 HE1 HIS A 187 3.084 -7.460 -0.638 1.00 0.00 H new ATOM 0 HE2 HIS A 187 2.713 -8.012 1.868 1.00 0.00 H new ATOM 140 N THR A 188 2.409 -2.052 -1.080 1.00 0.00 N ATOM 141 CA THR A 188 3.349 -2.050 -2.187 1.00 0.00 C ATOM 142 C THR A 188 4.510 -1.095 -1.899 1.00 0.00 C ATOM 143 O THR A 188 5.577 -1.212 -2.499 1.00 0.00 O ATOM 144 CB THR A 188 2.578 -1.702 -3.462 1.00 0.00 C ATOM 145 OG1 THR A 188 1.662 -2.782 -3.618 1.00 0.00 O ATOM 146 CG2 THR A 188 3.454 -1.773 -4.715 1.00 0.00 C ATOM 0 H THR A 188 1.606 -1.435 -1.202 1.00 0.00 H new ATOM 0 HA THR A 188 3.803 -3.032 -2.322 1.00 0.00 H new ATOM 0 HB THR A 188 2.157 -0.701 -3.370 1.00 0.00 H new ATOM 0 HG1 THR A 188 0.900 -2.654 -3.016 1.00 0.00 H new ATOM 0 HG21 THR A 188 2.858 -1.517 -5.591 1.00 0.00 H new ATOM 0 HG22 THR A 188 4.281 -1.069 -4.621 1.00 0.00 H new ATOM 0 HG23 THR A 188 3.848 -2.783 -4.827 1.00 0.00 H new ATOM 154 N VAL A 189 4.261 -0.172 -0.982 1.00 0.00 N ATOM 155 CA VAL A 189 5.271 0.802 -0.608 1.00 0.00 C ATOM 156 C VAL A 189 6.325 0.126 0.272 1.00 0.00 C ATOM 157 O VAL A 189 7.451 0.608 0.380 1.00 0.00 O ATOM 158 CB VAL A 189 4.613 2.007 0.067 1.00 0.00 C ATOM 159 CG1 VAL A 189 5.624 2.781 0.915 1.00 0.00 C ATOM 160 CG2 VAL A 189 3.949 2.919 -0.965 1.00 0.00 C ATOM 0 H VAL A 189 3.374 -0.078 -0.487 1.00 0.00 H new ATOM 0 HA VAL A 189 5.781 1.181 -1.494 1.00 0.00 H new ATOM 0 HB VAL A 189 3.835 1.634 0.733 1.00 0.00 H new ATOM 0 HG11 VAL A 189 5.130 3.632 1.383 1.00 0.00 H new ATOM 0 HG12 VAL A 189 6.028 2.126 1.687 1.00 0.00 H new ATOM 0 HG13 VAL A 189 6.435 3.137 0.280 1.00 0.00 H new ATOM 0 HG21 VAL A 189 3.489 3.767 -0.458 1.00 0.00 H new ATOM 0 HG22 VAL A 189 4.700 3.280 -1.668 1.00 0.00 H new ATOM 0 HG23 VAL A 189 3.184 2.361 -1.505 1.00 0.00 H new ATOM 170 N THR A 190 5.921 -0.981 0.878 1.00 0.00 N ATOM 171 CA THR A 190 6.817 -1.729 1.745 1.00 0.00 C ATOM 172 C THR A 190 7.959 -2.339 0.932 1.00 0.00 C ATOM 173 O THR A 190 9.125 -2.224 1.309 1.00 0.00 O ATOM 174 CB THR A 190 5.986 -2.767 2.500 1.00 0.00 C ATOM 175 OG1 THR A 190 5.094 -1.989 3.293 1.00 0.00 O ATOM 176 CG2 THR A 190 6.813 -3.547 3.523 1.00 0.00 C ATOM 0 H THR A 190 4.986 -1.378 0.786 1.00 0.00 H new ATOM 0 HA THR A 190 7.294 -1.078 2.478 1.00 0.00 H new ATOM 0 HB THR A 190 5.540 -3.462 1.788 1.00 0.00 H new ATOM 0 HG1 THR A 190 4.516 -2.584 3.815 1.00 0.00 H new ATOM 0 HG21 THR A 190 6.175 -4.270 4.031 1.00 0.00 H new ATOM 0 HG22 THR A 190 7.622 -4.071 3.014 1.00 0.00 H new ATOM 0 HG23 THR A 190 7.232 -2.856 4.255 1.00 0.00 H new ATOM 184 N THR A 191 7.586 -2.974 -0.169 1.00 0.00 N ATOM 185 CA THR A 191 8.567 -3.603 -1.039 1.00 0.00 C ATOM 186 C THR A 191 9.228 -2.558 -1.938 1.00 0.00 C ATOM 187 O THR A 191 10.450 -2.549 -2.091 1.00 0.00 O ATOM 188 CB THR A 191 7.861 -4.717 -1.817 1.00 0.00 C ATOM 189 OG1 THR A 191 7.522 -5.676 -0.820 1.00 0.00 O ATOM 190 CG2 THR A 191 8.812 -5.470 -2.749 1.00 0.00 C ATOM 0 H THR A 191 6.619 -3.067 -0.479 1.00 0.00 H new ATOM 0 HA THR A 191 9.378 -4.051 -0.465 1.00 0.00 H new ATOM 0 HB THR A 191 7.042 -4.292 -2.398 1.00 0.00 H new ATOM 0 HG1 THR A 191 7.059 -6.432 -1.237 1.00 0.00 H new ATOM 0 HG21 THR A 191 8.263 -6.249 -3.277 1.00 0.00 H new ATOM 0 HG22 THR A 191 9.240 -4.775 -3.471 1.00 0.00 H new ATOM 0 HG23 THR A 191 9.612 -5.923 -2.164 1.00 0.00 H new ATOM 198 N THR A 192 8.395 -1.703 -2.512 1.00 0.00 N ATOM 199 CA THR A 192 8.885 -0.656 -3.393 1.00 0.00 C ATOM 200 C THR A 192 9.550 0.456 -2.580 1.00 0.00 C ATOM 201 O THR A 192 10.108 1.395 -3.146 1.00 0.00 O ATOM 202 CB THR A 192 7.712 -0.168 -4.244 1.00 0.00 C ATOM 203 OG1 THR A 192 7.322 -1.317 -4.992 1.00 0.00 O ATOM 204 CG2 THR A 192 8.141 0.841 -5.310 1.00 0.00 C ATOM 0 H THR A 192 7.383 -1.714 -2.384 1.00 0.00 H new ATOM 0 HA THR A 192 9.658 -1.032 -4.064 1.00 0.00 H new ATOM 0 HB THR A 192 6.960 0.284 -3.598 1.00 0.00 H new ATOM 0 HG1 THR A 192 6.610 -1.792 -4.515 1.00 0.00 H new ATOM 0 HG21 THR A 192 7.270 1.155 -5.885 1.00 0.00 H new ATOM 0 HG22 THR A 192 8.590 1.710 -4.829 1.00 0.00 H new ATOM 0 HG23 THR A 192 8.869 0.379 -5.977 1.00 0.00 H new ATOM 212 N THR A 193 9.470 0.313 -1.265 1.00 0.00 N ATOM 213 CA THR A 193 10.058 1.294 -0.369 1.00 0.00 C ATOM 214 C THR A 193 9.805 2.712 -0.889 1.00 0.00 C ATOM 215 O THR A 193 10.734 3.510 -1.001 1.00 0.00 O ATOM 216 CB THR A 193 11.543 0.962 -0.211 1.00 0.00 C ATOM 217 OG1 THR A 193 12.072 2.067 0.517 1.00 0.00 O ATOM 218 CG2 THR A 193 12.296 0.997 -1.543 1.00 0.00 C ATOM 0 H THR A 193 9.007 -0.467 -0.799 1.00 0.00 H new ATOM 0 HA THR A 193 9.595 1.255 0.617 1.00 0.00 H new ATOM 0 HB THR A 193 11.648 -0.025 0.239 1.00 0.00 H new ATOM 0 HG1 THR A 193 12.063 2.866 -0.050 1.00 0.00 H new ATOM 0 HG21 THR A 193 13.345 0.754 -1.374 1.00 0.00 H new ATOM 0 HG22 THR A 193 11.860 0.268 -2.227 1.00 0.00 H new ATOM 0 HG23 THR A 193 12.220 1.993 -1.978 1.00 0.00 H new ATOM 226 N LYS A 194 8.544 2.979 -1.194 1.00 0.00 N ATOM 227 CA LYS A 194 8.157 4.285 -1.701 1.00 0.00 C ATOM 228 C LYS A 194 8.542 5.357 -0.679 1.00 0.00 C ATOM 229 O LYS A 194 9.373 6.219 -0.962 1.00 0.00 O ATOM 230 CB LYS A 194 6.674 4.296 -2.076 1.00 0.00 C ATOM 231 CG LYS A 194 6.344 5.493 -2.971 1.00 0.00 C ATOM 232 CD LYS A 194 5.760 6.646 -2.152 1.00 0.00 C ATOM 233 CE LYS A 194 4.286 6.869 -2.494 1.00 0.00 C ATOM 234 NZ LYS A 194 3.469 6.917 -1.260 1.00 0.00 N ATOM 0 H LYS A 194 7.777 2.313 -1.100 1.00 0.00 H new ATOM 0 HA LYS A 194 8.696 4.513 -2.621 1.00 0.00 H new ATOM 0 HB2 LYS A 194 6.419 3.370 -2.592 1.00 0.00 H new ATOM 0 HB3 LYS A 194 6.067 4.335 -1.172 1.00 0.00 H new ATOM 0 HG2 LYS A 194 7.246 5.827 -3.484 1.00 0.00 H new ATOM 0 HG3 LYS A 194 5.633 5.192 -3.740 1.00 0.00 H new ATOM 0 HD2 LYS A 194 5.862 6.430 -1.089 1.00 0.00 H new ATOM 0 HD3 LYS A 194 6.324 7.558 -2.347 1.00 0.00 H new ATOM 0 HE2 LYS A 194 4.172 7.800 -3.049 1.00 0.00 H new ATOM 0 HE3 LYS A 194 3.931 6.067 -3.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 194 2.471 7.069 -1.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 194 3.564 6.018 -0.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 194 3.797 7.698 -0.656 1.00 0.00 H new ATOM 248 N GLY A 195 7.919 5.268 0.488 1.00 0.00 N ATOM 249 CA GLY A 195 8.186 6.220 1.552 1.00 0.00 C ATOM 250 C GLY A 195 6.882 6.746 2.157 1.00 0.00 C ATOM 251 O GLY A 195 5.929 7.032 1.434 1.00 0.00 O ATOM 0 H GLY A 195 7.231 4.552 0.719 1.00 0.00 H new ATOM 0 HA2 GLY A 195 8.786 5.745 2.328 1.00 0.00 H new ATOM 0 HA3 GLY A 195 8.772 7.052 1.162 1.00 0.00 H new TER 255 GLY A 195