USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 279 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 9 HIS : no HE2:sc= 1.09 K(o=0.35,f=-9.7!) USER MOD Set 1.2: A 12 GLN : amide:sc= -0.734! C(o=0.35!,f=-6.9!) USER MOD Single : A 4 ASN : amide:sc= 0.193 X(o=0.19,f=-0.23) USER MOD Single : A 6 LYS NZ :NH3+ 163:sc= -0.0468 (180deg=-0.353) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0266 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 164:sc= -0.0416 (180deg=-0.274) USER MOD Single : A 29 ASN : amide:sc= -0.3 X(o=-0.3,f=-0.072) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -106:sc= -0.0808 (180deg=-0.242) USER MOD ----------------------------------------------------------------- ATOM 19 N GLY A 2 -1.059 -5.867 -5.306 1.00 0.00 N ATOM 20 CA GLY A 2 0.187 -5.134 -5.221 1.00 0.00 C ATOM 21 C GLY A 2 0.247 -3.933 -6.141 1.00 0.00 C ATOM 22 O GLY A 2 -0.237 -3.976 -7.275 1.00 0.00 O ATOM 0 HA2 GLY A 2 0.334 -4.802 -4.193 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.011 -5.806 -5.460 1.00 0.00 H new ATOM 26 N ILE A 3 0.840 -2.863 -5.643 1.00 0.00 N ATOM 27 CA ILE A 3 1.020 -1.645 -6.407 1.00 0.00 C ATOM 28 C ILE A 3 2.499 -1.461 -6.734 1.00 0.00 C ATOM 29 O ILE A 3 3.353 -2.190 -6.221 1.00 0.00 O ATOM 30 CB ILE A 3 0.505 -0.416 -5.623 1.00 0.00 C ATOM 31 CG1 ILE A 3 1.109 -0.402 -4.218 1.00 0.00 C ATOM 32 CG2 ILE A 3 -1.019 -0.425 -5.553 1.00 0.00 C ATOM 33 CD1 ILE A 3 0.740 0.817 -3.407 1.00 0.00 C ATOM 0 H ILE A 3 1.211 -2.816 -4.694 1.00 0.00 H new ATOM 0 HA ILE A 3 0.444 -1.729 -7.329 1.00 0.00 H new ATOM 0 HB ILE A 3 0.815 0.489 -6.146 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.783 -1.294 -3.684 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.195 -0.458 -4.299 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.363 0.447 -4.997 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.430 -0.398 -6.562 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.355 -1.331 -5.049 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.206 0.754 -2.423 1.00 0.00 H new ATOM 0 HD12 ILE A 3 1.090 1.714 -3.918 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.343 0.864 -3.293 1.00 0.00 H new ATOM 45 N ASN A 4 2.798 -0.484 -7.573 1.00 0.00 N ATOM 46 CA ASN A 4 4.174 -0.231 -8.010 1.00 0.00 C ATOM 47 C ASN A 4 4.957 0.576 -6.975 1.00 0.00 C ATOM 48 O ASN A 4 5.674 1.521 -7.316 1.00 0.00 O ATOM 49 CB ASN A 4 4.196 0.499 -9.360 1.00 0.00 C ATOM 50 CG ASN A 4 3.280 1.712 -9.400 1.00 0.00 C ATOM 51 OD1 ASN A 4 2.159 1.635 -9.905 1.00 0.00 O ATOM 52 ND2 ASN A 4 3.733 2.827 -8.848 1.00 0.00 N ATOM 0 H ASN A 4 2.108 0.153 -7.971 1.00 0.00 H new ATOM 0 HA ASN A 4 4.656 -1.202 -8.122 1.00 0.00 H new ATOM 0 HB2 ASN A 4 5.216 0.815 -9.578 1.00 0.00 H new ATOM 0 HB3 ASN A 4 3.902 -0.196 -10.146 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.147 3.662 -8.831 1.00 0.00 H new ATOM 0 HD22 ASN A 4 4.668 2.851 -8.440 1.00 0.00 H new ATOM 59 N VAL A 5 4.829 0.189 -5.716 1.00 0.00 N ATOM 60 CA VAL A 5 5.500 0.874 -4.624 1.00 0.00 C ATOM 61 C VAL A 5 6.317 -0.123 -3.806 1.00 0.00 C ATOM 62 O VAL A 5 5.913 -1.278 -3.633 1.00 0.00 O ATOM 63 CB VAL A 5 4.484 1.599 -3.713 1.00 0.00 C ATOM 64 CG1 VAL A 5 5.186 2.392 -2.622 1.00 0.00 C ATOM 65 CG2 VAL A 5 3.590 2.513 -4.535 1.00 0.00 C ATOM 0 H VAL A 5 4.260 -0.605 -5.424 1.00 0.00 H new ATOM 0 HA VAL A 5 6.167 1.623 -5.051 1.00 0.00 H new ATOM 0 HB VAL A 5 3.867 0.839 -3.233 1.00 0.00 H new ATOM 0 HG11 VAL A 5 4.443 2.890 -1.999 1.00 0.00 H new ATOM 0 HG12 VAL A 5 5.782 1.717 -2.007 1.00 0.00 H new ATOM 0 HG13 VAL A 5 5.837 3.139 -3.077 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.881 3.016 -3.877 1.00 0.00 H new ATOM 0 HG22 VAL A 5 4.201 3.257 -5.046 1.00 0.00 H new ATOM 0 HG23 VAL A 5 3.046 1.923 -5.272 1.00 0.00 H new ATOM 75 N LYS A 6 7.467 0.326 -3.318 1.00 0.00 N ATOM 76 CA LYS A 6 8.390 -0.536 -2.597 1.00 0.00 C ATOM 77 C LYS A 6 8.129 -0.468 -1.094 1.00 0.00 C ATOM 78 O LYS A 6 7.750 0.580 -0.564 1.00 0.00 O ATOM 79 CB LYS A 6 9.828 -0.117 -2.909 1.00 0.00 C ATOM 80 CG LYS A 6 10.878 -1.119 -2.461 1.00 0.00 C ATOM 81 CD LYS A 6 12.273 -0.676 -2.869 1.00 0.00 C ATOM 82 CE LYS A 6 13.313 -1.742 -2.561 1.00 0.00 C ATOM 83 NZ LYS A 6 13.062 -2.999 -3.312 1.00 0.00 N ATOM 0 H LYS A 6 7.783 1.291 -3.411 1.00 0.00 H new ATOM 0 HA LYS A 6 8.238 -1.566 -2.919 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.925 0.038 -3.984 1.00 0.00 H new ATOM 0 HB3 LYS A 6 10.028 0.841 -2.429 1.00 0.00 H new ATOM 0 HG2 LYS A 6 10.833 -1.236 -1.378 1.00 0.00 H new ATOM 0 HG3 LYS A 6 10.662 -2.095 -2.896 1.00 0.00 H new ATOM 0 HD2 LYS A 6 12.286 -0.452 -3.936 1.00 0.00 H new ATOM 0 HD3 LYS A 6 12.530 0.245 -2.346 1.00 0.00 H new ATOM 0 HE2 LYS A 6 14.305 -1.363 -2.809 1.00 0.00 H new ATOM 0 HE3 LYS A 6 13.311 -1.952 -1.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 13.922 -3.584 -3.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 12.284 -3.522 -2.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 12.805 -2.771 -4.294 1.00 0.00 H new ATOM 97 N CYS A 7 8.343 -1.588 -0.412 1.00 0.00 N ATOM 98 CA CYS A 7 8.077 -1.688 1.020 1.00 0.00 C ATOM 99 C CYS A 7 9.176 -1.009 1.837 1.00 0.00 C ATOM 100 O CYS A 7 10.072 -1.666 2.370 1.00 0.00 O ATOM 101 CB CYS A 7 7.957 -3.160 1.428 1.00 0.00 C ATOM 102 SG CYS A 7 7.655 -3.446 3.207 1.00 0.00 S ATOM 0 H CYS A 7 8.703 -2.446 -0.831 1.00 0.00 H new ATOM 0 HA CYS A 7 7.137 -1.176 1.226 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.145 -3.614 0.860 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.874 -3.676 1.143 1.00 0.00 H new ATOM 107 N LYS A 8 9.125 0.314 1.909 1.00 0.00 N ATOM 108 CA LYS A 8 10.045 1.057 2.744 1.00 0.00 C ATOM 109 C LYS A 8 9.441 1.257 4.131 1.00 0.00 C ATOM 110 O LYS A 8 10.078 0.972 5.145 1.00 0.00 O ATOM 111 CB LYS A 8 10.377 2.402 2.096 1.00 0.00 C ATOM 112 CG LYS A 8 10.909 2.269 0.677 1.00 0.00 C ATOM 113 CD LYS A 8 11.177 3.624 0.040 1.00 0.00 C ATOM 114 CE LYS A 8 12.362 4.329 0.681 1.00 0.00 C ATOM 115 NZ LYS A 8 12.633 5.644 0.042 1.00 0.00 N ATOM 0 H LYS A 8 8.456 0.890 1.398 1.00 0.00 H new ATOM 0 HA LYS A 8 10.971 0.492 2.848 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.481 3.023 2.085 1.00 0.00 H new ATOM 0 HB3 LYS A 8 11.116 2.920 2.707 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.829 1.685 0.688 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.190 1.719 0.070 1.00 0.00 H new ATOM 0 HD2 LYS A 8 11.366 3.493 -1.025 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.289 4.250 0.132 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.167 4.474 1.744 1.00 0.00 H new ATOM 0 HE3 LYS A 8 13.247 3.697 0.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.448 6.094 0.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.844 5.503 -0.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.798 6.256 0.139 1.00 0.00 H new ATOM 129 N HIS A 9 8.200 1.740 4.164 1.00 0.00 N ATOM 130 CA HIS A 9 7.502 2.015 5.423 1.00 0.00 C ATOM 131 C HIS A 9 6.025 1.681 5.264 1.00 0.00 C ATOM 132 O HIS A 9 5.412 2.016 4.252 1.00 0.00 O ATOM 133 CB HIS A 9 7.641 3.494 5.819 1.00 0.00 C ATOM 134 CG HIS A 9 9.037 4.024 5.730 1.00 0.00 C ATOM 135 ND1 HIS A 9 9.565 4.518 4.559 1.00 0.00 N ATOM 136 CD2 HIS A 9 10.026 4.104 6.652 1.00 0.00 C ATOM 137 CE1 HIS A 9 10.817 4.868 4.758 1.00 0.00 C ATOM 138 NE2 HIS A 9 11.122 4.634 6.019 1.00 0.00 N ATOM 0 H HIS A 9 7.653 1.951 3.329 1.00 0.00 H new ATOM 0 HA HIS A 9 7.949 1.400 6.205 1.00 0.00 H new ATOM 0 HB2 HIS A 9 6.995 4.093 5.177 1.00 0.00 H new ATOM 0 HB3 HIS A 9 7.281 3.621 6.840 1.00 0.00 H new ATOM 0 HD1 HIS A 9 9.063 4.600 3.675 1.00 0.00 H new ATOM 0 HD2 HIS A 9 9.964 3.807 7.689 1.00 0.00 H new ATOM 0 HE1 HIS A 9 11.483 5.278 4.014 1.00 0.00 H new ATOM 147 N SER A 10 5.460 1.026 6.269 1.00 0.00 N ATOM 148 CA SER A 10 4.057 0.635 6.247 1.00 0.00 C ATOM 149 C SER A 10 3.139 1.855 6.287 1.00 0.00 C ATOM 150 O SER A 10 2.078 1.865 5.666 1.00 0.00 O ATOM 151 CB SER A 10 3.772 -0.292 7.424 1.00 0.00 C ATOM 152 OG SER A 10 4.377 0.199 8.610 1.00 0.00 O ATOM 0 H SER A 10 5.957 0.752 7.117 1.00 0.00 H new ATOM 0 HA SER A 10 3.856 0.108 5.314 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.696 -0.382 7.570 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.148 -1.291 7.205 1.00 0.00 H new ATOM 0 HG SER A 10 4.181 -0.409 9.353 1.00 0.00 H new ATOM 158 N GLY A 11 3.563 2.886 7.011 1.00 0.00 N ATOM 159 CA GLY A 11 2.805 4.122 7.063 1.00 0.00 C ATOM 160 C GLY A 11 2.932 4.908 5.775 1.00 0.00 C ATOM 161 O GLY A 11 2.122 5.788 5.484 1.00 0.00 O ATOM 0 H GLY A 11 4.420 2.887 7.564 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.755 3.898 7.251 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.156 4.730 7.897 1.00 0.00 H new ATOM 165 N GLN A 12 3.954 4.575 5.000 1.00 0.00 N ATOM 166 CA GLN A 12 4.179 5.200 3.708 1.00 0.00 C ATOM 167 C GLN A 12 3.317 4.527 2.651 1.00 0.00 C ATOM 168 O GLN A 12 2.870 5.165 1.706 1.00 0.00 O ATOM 169 CB GLN A 12 5.660 5.103 3.332 1.00 0.00 C ATOM 170 CG GLN A 12 6.002 5.653 1.965 1.00 0.00 C ATOM 171 CD GLN A 12 7.485 5.567 1.678 1.00 0.00 C ATOM 172 OE1 GLN A 12 8.178 4.678 2.181 1.00 0.00 O ATOM 173 NE2 GLN A 12 7.983 6.491 0.881 1.00 0.00 N ATOM 0 H GLN A 12 4.646 3.868 5.248 1.00 0.00 H new ATOM 0 HA GLN A 12 3.903 6.253 3.766 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.247 5.636 4.080 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.964 4.057 3.374 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.452 5.100 1.203 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.679 6.692 1.900 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.373 7.207 0.487 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.978 6.490 0.658 1.00 0.00 H new ATOM 182 N CYS A 13 3.066 3.235 2.845 1.00 0.00 N ATOM 183 CA CYS A 13 2.248 2.453 1.923 1.00 0.00 C ATOM 184 C CYS A 13 0.794 2.908 1.944 1.00 0.00 C ATOM 185 O CYS A 13 0.036 2.648 1.012 1.00 0.00 O ATOM 186 CB CYS A 13 2.332 0.967 2.273 1.00 0.00 C ATOM 187 SG CYS A 13 3.472 0.025 1.216 1.00 0.00 S ATOM 0 H CYS A 13 3.421 2.704 3.640 1.00 0.00 H new ATOM 0 HA CYS A 13 2.638 2.611 0.917 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.647 0.866 3.311 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.337 0.529 2.198 1.00 0.00 H new ATOM 192 N LEU A 14 0.415 3.595 3.008 1.00 0.00 N ATOM 193 CA LEU A 14 -0.936 4.117 3.145 1.00 0.00 C ATOM 194 C LEU A 14 -1.250 5.103 2.025 1.00 0.00 C ATOM 195 O LEU A 14 -2.289 5.017 1.364 1.00 0.00 O ATOM 196 CB LEU A 14 -1.078 4.819 4.493 1.00 0.00 C ATOM 197 CG LEU A 14 -0.855 3.935 5.724 1.00 0.00 C ATOM 198 CD1 LEU A 14 -1.076 4.728 6.998 1.00 0.00 C ATOM 199 CD2 LEU A 14 -1.766 2.718 5.689 1.00 0.00 C ATOM 0 H LEU A 14 1.028 3.806 3.795 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.637 3.285 3.084 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.369 5.646 4.528 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.077 5.252 4.554 1.00 0.00 H new ATOM 0 HG LEU A 14 0.178 3.587 5.709 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.913 4.083 7.861 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.377 5.564 7.032 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.097 5.108 7.017 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.589 2.106 6.573 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.806 3.043 5.674 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.556 2.132 4.794 1.00 0.00 H new ATOM 211 N LYS A 15 -0.323 6.026 1.829 1.00 0.00 N ATOM 212 CA LYS A 15 -0.468 7.126 0.877 1.00 0.00 C ATOM 213 C LYS A 15 -0.831 6.658 -0.545 1.00 0.00 C ATOM 214 O LYS A 15 -1.843 7.097 -1.084 1.00 0.00 O ATOM 215 CB LYS A 15 0.813 7.963 0.858 1.00 0.00 C ATOM 216 CG LYS A 15 1.167 8.547 2.217 1.00 0.00 C ATOM 217 CD LYS A 15 2.565 9.144 2.229 1.00 0.00 C ATOM 218 CE LYS A 15 2.697 10.297 1.250 1.00 0.00 C ATOM 219 NZ LYS A 15 4.045 10.917 1.313 1.00 0.00 N ATOM 0 H LYS A 15 0.565 6.037 2.331 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.306 7.735 1.217 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.639 7.343 0.510 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.698 8.775 0.140 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.441 9.316 2.482 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.098 7.768 2.976 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.802 9.492 3.234 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.292 8.371 1.980 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.508 9.939 0.238 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.939 11.049 1.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.099 11.701 0.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.215 11.280 2.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.766 10.205 1.080 1.00 0.00 H new ATOM 233 N PRO A 16 -0.038 5.777 -1.192 1.00 0.00 N ATOM 234 CA PRO A 16 -0.341 5.340 -2.557 1.00 0.00 C ATOM 235 C PRO A 16 -1.543 4.396 -2.626 1.00 0.00 C ATOM 236 O PRO A 16 -2.260 4.366 -3.627 1.00 0.00 O ATOM 237 CB PRO A 16 0.934 4.619 -2.996 1.00 0.00 C ATOM 238 CG PRO A 16 1.551 4.137 -1.731 1.00 0.00 C ATOM 239 CD PRO A 16 1.199 5.152 -0.681 1.00 0.00 C ATOM 0 HA PRO A 16 -0.612 6.181 -3.195 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.709 3.790 -3.667 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.604 5.291 -3.532 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.171 3.151 -1.463 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.632 4.044 -1.836 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.038 4.683 0.290 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.994 5.886 -0.553 1.00 0.00 H new ATOM 247 N CYS A 17 -1.773 3.644 -1.557 1.00 0.00 N ATOM 248 CA CYS A 17 -2.837 2.663 -1.532 1.00 0.00 C ATOM 249 C CYS A 17 -4.215 3.312 -1.457 1.00 0.00 C ATOM 250 O CYS A 17 -5.167 2.833 -2.073 1.00 0.00 O ATOM 251 CB CYS A 17 -2.626 1.712 -0.367 1.00 0.00 C ATOM 252 SG CYS A 17 -1.373 0.432 -0.685 1.00 0.00 S ATOM 0 H CYS A 17 -1.231 3.699 -0.695 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.802 2.105 -2.467 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.331 2.287 0.511 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.573 1.229 -0.128 1.00 0.00 H new ATOM 257 N LYS A 18 -4.328 4.409 -0.718 1.00 0.00 N ATOM 258 CA LYS A 18 -5.593 5.123 -0.630 1.00 0.00 C ATOM 259 C LYS A 18 -5.931 5.749 -1.982 1.00 0.00 C ATOM 260 O LYS A 18 -7.098 5.958 -2.310 1.00 0.00 O ATOM 261 CB LYS A 18 -5.528 6.208 0.445 1.00 0.00 C ATOM 262 CG LYS A 18 -4.552 7.317 0.113 1.00 0.00 C ATOM 263 CD LYS A 18 -4.613 8.451 1.119 1.00 0.00 C ATOM 264 CE LYS A 18 -3.664 9.574 0.737 1.00 0.00 C ATOM 265 NZ LYS A 18 -3.629 10.648 1.761 1.00 0.00 N ATOM 0 H LYS A 18 -3.567 4.819 -0.177 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.373 4.413 -0.356 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.521 6.635 0.582 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.243 5.754 1.394 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.540 6.912 0.084 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.769 7.704 -0.883 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.631 8.835 1.177 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.357 8.076 2.110 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.661 9.170 0.602 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.969 9.996 -0.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.969 11.393 1.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.581 11.052 1.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.313 10.252 2.669 1.00 0.00 H new ATOM 279 N LYS A 19 -4.893 6.022 -2.769 1.00 0.00 N ATOM 280 CA LYS A 19 -5.061 6.613 -4.091 1.00 0.00 C ATOM 281 C LYS A 19 -5.458 5.530 -5.079 1.00 0.00 C ATOM 282 O LYS A 19 -5.994 5.804 -6.152 1.00 0.00 O ATOM 283 CB LYS A 19 -3.763 7.286 -4.548 1.00 0.00 C ATOM 284 CG LYS A 19 -3.274 8.372 -3.604 1.00 0.00 C ATOM 285 CD LYS A 19 -1.958 8.968 -4.079 1.00 0.00 C ATOM 286 CE LYS A 19 -1.433 10.007 -3.101 1.00 0.00 C ATOM 287 NZ LYS A 19 -0.203 10.672 -3.602 1.00 0.00 N ATOM 0 H LYS A 19 -3.923 5.842 -2.511 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.843 7.371 -4.044 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.987 6.528 -4.649 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.917 7.718 -5.537 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.026 9.158 -3.530 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.148 7.957 -2.604 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.220 8.175 -4.200 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.097 9.426 -5.058 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.203 10.757 -2.921 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.223 9.530 -2.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.121 11.373 -2.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.541 9.960 -3.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.409 11.149 -4.503 1.00 0.00 H new ATOM 301 N ALA A 20 -5.201 4.293 -4.683 1.00 0.00 N ATOM 302 CA ALA A 20 -5.553 3.130 -5.484 1.00 0.00 C ATOM 303 C ALA A 20 -6.976 2.682 -5.160 1.00 0.00 C ATOM 304 O ALA A 20 -7.426 1.620 -5.594 1.00 0.00 O ATOM 305 CB ALA A 20 -4.553 2.003 -5.240 1.00 0.00 C ATOM 0 H ALA A 20 -4.744 4.067 -3.800 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.513 3.396 -6.540 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.826 1.138 -5.844 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.553 2.338 -5.516 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.565 1.728 -4.185 1.00 0.00 H new ATOM 311 N GLY A 21 -7.675 3.509 -4.390 1.00 0.00 N ATOM 312 CA GLY A 21 -9.042 3.213 -4.017 1.00 0.00 C ATOM 313 C GLY A 21 -9.120 2.136 -2.961 1.00 0.00 C ATOM 314 O GLY A 21 -10.166 1.514 -2.772 1.00 0.00 O ATOM 0 H GLY A 21 -7.313 4.386 -4.016 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.521 4.119 -3.646 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -9.598 2.896 -4.899 1.00 0.00 H new ATOM 318 N MET A 22 -8.015 1.916 -2.267 1.00 0.00 N ATOM 319 CA MET A 22 -7.939 0.857 -1.279 1.00 0.00 C ATOM 320 C MET A 22 -8.169 1.389 0.125 1.00 0.00 C ATOM 321 O MET A 22 -8.307 2.595 0.326 1.00 0.00 O ATOM 322 CB MET A 22 -6.595 0.140 -1.365 1.00 0.00 C ATOM 323 CG MET A 22 -6.414 -0.635 -2.655 1.00 0.00 C ATOM 324 SD MET A 22 -7.706 -1.867 -2.902 1.00 0.00 S ATOM 325 CE MET A 22 -7.162 -2.619 -4.434 1.00 0.00 C ATOM 0 H MET A 22 -7.158 2.459 -2.371 1.00 0.00 H new ATOM 0 HA MET A 22 -8.732 0.142 -1.498 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.793 0.872 -1.273 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.500 -0.544 -0.521 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.412 0.059 -3.496 1.00 0.00 H new ATOM 0 HG3 MET A 22 -5.442 -1.128 -2.646 1.00 0.00 H new ATOM 0 HE1 MET A 22 -7.860 -3.405 -4.722 1.00 0.00 H new ATOM 0 HE2 MET A 22 -7.124 -1.862 -5.218 1.00 0.00 H new ATOM 0 HE3 MET A 22 -6.170 -3.048 -4.296 1.00 0.00 H new ATOM 335 N ARG A 23 -8.215 0.490 1.089 1.00 0.00 N ATOM 336 CA ARG A 23 -8.499 0.864 2.464 1.00 0.00 C ATOM 337 C ARG A 23 -7.228 1.379 3.144 1.00 0.00 C ATOM 338 O ARG A 23 -7.132 2.558 3.493 1.00 0.00 O ATOM 339 CB ARG A 23 -9.082 -0.341 3.205 1.00 0.00 C ATOM 340 CG ARG A 23 -9.628 -0.032 4.580 1.00 0.00 C ATOM 341 CD ARG A 23 -10.719 -1.020 4.970 1.00 0.00 C ATOM 342 NE ARG A 23 -10.426 -2.382 4.515 1.00 0.00 N ATOM 343 CZ ARG A 23 -10.594 -3.474 5.260 1.00 0.00 C ATOM 344 NH1 ARG A 23 -10.951 -3.370 6.534 1.00 0.00 N ATOM 345 NH2 ARG A 23 -10.390 -4.672 4.727 1.00 0.00 N ATOM 0 H ARG A 23 -8.059 -0.508 0.946 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.232 1.670 2.484 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.880 -0.771 2.600 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.308 -1.102 3.299 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.821 -0.068 5.312 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -10.028 0.982 4.597 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.836 -1.019 6.054 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.669 -0.694 4.546 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.070 -2.502 3.567 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.099 -2.450 6.949 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.078 -4.210 7.098 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.106 -4.754 3.751 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.517 -5.511 5.293 1.00 0.00 H new ATOM 359 N PHE A 24 -6.260 0.489 3.318 1.00 0.00 N ATOM 360 CA PHE A 24 -4.937 0.869 3.808 1.00 0.00 C ATOM 361 C PHE A 24 -3.873 0.262 2.906 1.00 0.00 C ATOM 362 O PHE A 24 -4.190 -0.402 1.917 1.00 0.00 O ATOM 363 CB PHE A 24 -4.685 0.394 5.250 1.00 0.00 C ATOM 364 CG PHE A 24 -5.876 -0.183 5.946 1.00 0.00 C ATOM 365 CD1 PHE A 24 -6.229 -1.490 5.716 1.00 0.00 C ATOM 366 CD2 PHE A 24 -6.635 0.572 6.822 1.00 0.00 C ATOM 367 CE1 PHE A 24 -7.316 -2.050 6.335 1.00 0.00 C ATOM 368 CE2 PHE A 24 -7.732 0.019 7.455 1.00 0.00 C ATOM 369 CZ PHE A 24 -8.073 -1.298 7.212 1.00 0.00 C ATOM 0 H PHE A 24 -6.365 -0.507 3.126 1.00 0.00 H new ATOM 0 HA PHE A 24 -4.889 1.958 3.798 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -3.894 -0.355 5.236 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.315 1.237 5.834 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -5.640 -2.087 5.036 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -6.368 1.601 7.013 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -7.580 -3.078 6.137 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -8.321 0.614 8.137 1.00 0.00 H new ATOM 0 HZ PHE A 24 -8.927 -1.737 7.706 1.00 0.00 H new ATOM 379 N GLY A 25 -2.620 0.482 3.261 1.00 0.00 N ATOM 380 CA GLY A 25 -1.520 -0.072 2.508 1.00 0.00 C ATOM 381 C GLY A 25 -0.596 -0.879 3.388 1.00 0.00 C ATOM 382 O GLY A 25 -0.005 -0.343 4.327 1.00 0.00 O ATOM 0 H GLY A 25 -2.343 1.042 4.068 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.907 -0.704 1.709 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.960 0.734 2.034 1.00 0.00 H new ATOM 386 N LYS A 26 -0.497 -2.170 3.119 1.00 0.00 N ATOM 387 CA LYS A 26 0.360 -3.039 3.903 1.00 0.00 C ATOM 388 C LYS A 26 1.738 -3.122 3.273 1.00 0.00 C ATOM 389 O LYS A 26 1.885 -3.086 2.050 1.00 0.00 O ATOM 390 CB LYS A 26 -0.238 -4.439 4.013 1.00 0.00 C ATOM 391 CG LYS A 26 0.310 -5.254 5.172 1.00 0.00 C ATOM 392 CD LYS A 26 -0.321 -6.635 5.229 1.00 0.00 C ATOM 393 CE LYS A 26 0.153 -7.416 6.445 1.00 0.00 C ATOM 394 NZ LYS A 26 -0.227 -6.752 7.722 1.00 0.00 N ATOM 0 H LYS A 26 -0.999 -2.638 2.364 1.00 0.00 H new ATOM 0 HA LYS A 26 0.444 -2.616 4.904 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.319 -4.354 4.121 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.052 -4.977 3.083 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.391 -5.351 5.071 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.123 -4.728 6.108 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.406 -6.539 5.258 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.074 -7.187 4.322 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.272 -8.419 6.419 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.237 -7.527 6.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.133 -7.428 8.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.399 -5.938 7.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.212 -6.425 7.663 1.00 0.00 H new ATOM 408 N CYS A 27 2.740 -3.250 4.109 1.00 0.00 N ATOM 409 CA CYS A 27 4.104 -3.382 3.640 1.00 0.00 C ATOM 410 C CYS A 27 4.434 -4.864 3.536 1.00 0.00 C ATOM 411 O CYS A 27 4.500 -5.566 4.545 1.00 0.00 O ATOM 412 CB CYS A 27 5.066 -2.671 4.596 1.00 0.00 C ATOM 413 SG CYS A 27 6.495 -1.885 3.779 1.00 0.00 S ATOM 0 H CYS A 27 2.638 -3.266 5.124 1.00 0.00 H new ATOM 0 HA CYS A 27 4.212 -2.916 2.660 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.514 -1.910 5.148 1.00 0.00 H new ATOM 0 HB3 CYS A 27 5.432 -3.392 5.327 1.00 0.00 H new ATOM 418 N ILE A 28 4.611 -5.347 2.318 1.00 0.00 N ATOM 419 CA ILE A 28 4.755 -6.770 2.082 1.00 0.00 C ATOM 420 C ILE A 28 6.197 -7.095 1.701 1.00 0.00 C ATOM 421 O ILE A 28 7.022 -6.191 1.654 1.00 0.00 O ATOM 422 CB ILE A 28 3.733 -7.239 1.007 1.00 0.00 C ATOM 423 CG1 ILE A 28 3.132 -8.599 1.370 1.00 0.00 C ATOM 424 CG2 ILE A 28 4.349 -7.286 -0.381 1.00 0.00 C ATOM 425 CD1 ILE A 28 2.374 -8.603 2.681 1.00 0.00 C ATOM 0 H ILE A 28 4.658 -4.772 1.477 1.00 0.00 H new ATOM 0 HA ILE A 28 4.533 -7.320 2.997 1.00 0.00 H new ATOM 0 HB ILE A 28 2.932 -6.500 0.990 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.460 -8.913 0.572 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.932 -9.337 1.422 1.00 0.00 H new ATOM 0 HG21 ILE A 28 3.600 -7.618 -1.100 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.701 -6.292 -0.657 1.00 0.00 H new ATOM 0 HG23 ILE A 28 5.188 -7.981 -0.383 1.00 0.00 H new ATOM 0 HD11 ILE A 28 1.978 -9.601 2.869 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.047 -8.321 3.491 1.00 0.00 H new ATOM 0 HD13 ILE A 28 1.551 -7.890 2.628 1.00 0.00 H new ATOM 437 N ASN A 29 6.496 -8.375 1.477 1.00 0.00 N ATOM 438 CA ASN A 29 7.851 -8.835 1.139 1.00 0.00 C ATOM 439 C ASN A 29 8.464 -8.016 0.006 1.00 0.00 C ATOM 440 O ASN A 29 8.327 -8.358 -1.170 1.00 0.00 O ATOM 441 CB ASN A 29 7.832 -10.312 0.734 1.00 0.00 C ATOM 442 CG ASN A 29 7.209 -11.207 1.785 1.00 0.00 C ATOM 443 OD1 ASN A 29 7.884 -11.679 2.702 1.00 0.00 O ATOM 444 ND2 ASN A 29 5.919 -11.474 1.644 1.00 0.00 N ATOM 0 H ASN A 29 5.807 -9.126 1.524 1.00 0.00 H new ATOM 0 HA ASN A 29 8.463 -8.703 2.031 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.280 -10.420 -0.200 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.852 -10.643 0.542 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.450 -12.090 2.308 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.395 -11.064 0.871 1.00 0.00 H new ATOM 451 N GLY A 30 9.115 -6.921 0.372 1.00 0.00 N ATOM 452 CA GLY A 30 9.784 -6.075 -0.595 1.00 0.00 C ATOM 453 C GLY A 30 8.832 -5.167 -1.359 1.00 0.00 C ATOM 454 O GLY A 30 9.259 -4.185 -1.965 1.00 0.00 O ATOM 0 H GLY A 30 9.192 -6.600 1.337 1.00 0.00 H new ATOM 0 HA2 GLY A 30 10.525 -5.463 -0.081 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.325 -6.702 -1.304 1.00 0.00 H new ATOM 458 N LYS A 31 7.540 -5.467 -1.308 1.00 0.00 N ATOM 459 CA LYS A 31 6.568 -4.784 -2.155 1.00 0.00 C ATOM 460 C LYS A 31 5.494 -4.108 -1.316 1.00 0.00 C ATOM 461 O LYS A 31 5.455 -4.267 -0.099 1.00 0.00 O ATOM 462 CB LYS A 31 5.922 -5.782 -3.120 1.00 0.00 C ATOM 463 CG LYS A 31 6.892 -6.410 -4.108 1.00 0.00 C ATOM 464 CD LYS A 31 7.400 -5.395 -5.118 1.00 0.00 C ATOM 465 CE LYS A 31 8.325 -6.039 -6.138 1.00 0.00 C ATOM 466 NZ LYS A 31 8.770 -5.071 -7.176 1.00 0.00 N ATOM 0 H LYS A 31 7.141 -6.176 -0.692 1.00 0.00 H new ATOM 0 HA LYS A 31 7.092 -4.017 -2.725 1.00 0.00 H new ATOM 0 HB2 LYS A 31 5.446 -6.574 -2.541 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.133 -5.275 -3.675 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.736 -6.839 -3.567 1.00 0.00 H new ATOM 0 HG3 LYS A 31 6.399 -7.229 -4.632 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.555 -4.936 -5.631 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.929 -4.597 -4.598 1.00 0.00 H new ATOM 0 HE2 LYS A 31 9.196 -6.450 -5.628 1.00 0.00 H new ATOM 0 HE3 LYS A 31 7.812 -6.873 -6.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.399 -5.551 -7.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 7.941 -4.697 -7.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.282 -4.287 -6.723 1.00 0.00 H new ATOM 480 N CYS A 32 4.624 -3.355 -1.965 1.00 0.00 N ATOM 481 CA CYS A 32 3.498 -2.746 -1.280 1.00 0.00 C ATOM 482 C CYS A 32 2.193 -3.389 -1.739 1.00 0.00 C ATOM 483 O CYS A 32 1.802 -3.256 -2.901 1.00 0.00 O ATOM 484 CB CYS A 32 3.466 -1.236 -1.541 1.00 0.00 C ATOM 485 SG CYS A 32 2.350 -0.319 -0.439 1.00 0.00 S ATOM 0 H CYS A 32 4.675 -3.151 -2.963 1.00 0.00 H new ATOM 0 HA CYS A 32 3.613 -2.910 -0.208 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.475 -0.838 -1.433 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.164 -1.063 -2.574 1.00 0.00 H new ATOM 490 N ASP A 33 1.541 -4.118 -0.839 1.00 0.00 N ATOM 491 CA ASP A 33 0.245 -4.717 -1.139 1.00 0.00 C ATOM 492 C ASP A 33 -0.820 -4.113 -0.246 1.00 0.00 C ATOM 493 O ASP A 33 -0.764 -4.216 0.978 1.00 0.00 O ATOM 494 CB ASP A 33 0.277 -6.237 -0.976 1.00 0.00 C ATOM 495 CG ASP A 33 -1.039 -6.899 -1.352 1.00 0.00 C ATOM 496 OD1 ASP A 33 -1.267 -7.134 -2.558 1.00 0.00 O ATOM 497 OD2 ASP A 33 -1.839 -7.209 -0.445 1.00 0.00 O ATOM 0 H ASP A 33 1.887 -4.308 0.101 1.00 0.00 H new ATOM 0 HA ASP A 33 0.006 -4.503 -2.181 1.00 0.00 H new ATOM 0 HB2 ASP A 33 1.075 -6.647 -1.595 1.00 0.00 H new ATOM 0 HB3 ASP A 33 0.519 -6.482 0.058 1.00 0.00 H new ATOM 502 N CYS A 34 -1.784 -3.488 -0.877 1.00 0.00 N ATOM 503 CA CYS A 34 -2.800 -2.724 -0.169 1.00 0.00 C ATOM 504 C CYS A 34 -3.868 -3.637 0.412 1.00 0.00 C ATOM 505 O CYS A 34 -3.947 -4.813 0.066 1.00 0.00 O ATOM 506 CB CYS A 34 -3.443 -1.733 -1.133 1.00 0.00 C ATOM 507 SG CYS A 34 -2.248 -0.745 -2.085 1.00 0.00 S ATOM 0 H CYS A 34 -1.892 -3.490 -1.891 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.324 -2.192 0.655 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.082 -2.279 -1.827 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.088 -1.059 -0.569 1.00 0.00 H new ATOM 512 N THR A 35 -4.678 -3.105 1.311 1.00 0.00 N ATOM 513 CA THR A 35 -5.813 -3.837 1.812 1.00 0.00 C ATOM 514 C THR A 35 -7.084 -3.283 1.200 1.00 0.00 C ATOM 515 O THR A 35 -7.468 -2.152 1.498 1.00 0.00 O ATOM 516 CB THR A 35 -5.918 -3.712 3.331 1.00 0.00 C ATOM 517 OG1 THR A 35 -4.637 -3.943 3.933 1.00 0.00 O ATOM 518 CG2 THR A 35 -6.941 -4.690 3.884 1.00 0.00 C ATOM 0 H THR A 35 -4.566 -2.171 1.704 1.00 0.00 H new ATOM 0 HA THR A 35 -5.682 -4.886 1.546 1.00 0.00 H new ATOM 0 HB THR A 35 -6.247 -2.701 3.571 1.00 0.00 H new ATOM 0 HG1 THR A 35 -4.713 -3.859 4.906 1.00 0.00 H new ATOM 0 HG21 THR A 35 -6.998 -4.583 4.967 1.00 0.00 H new ATOM 0 HG22 THR A 35 -7.917 -4.481 3.446 1.00 0.00 H new ATOM 0 HG23 THR A 35 -6.642 -5.708 3.636 1.00 0.00 H new ATOM 526 N PRO A 36 -7.733 -4.029 0.308 1.00 0.00 N ATOM 527 CA PRO A 36 -9.031 -3.631 -0.220 1.00 0.00 C ATOM 528 C PRO A 36 -10.099 -3.656 0.869 1.00 0.00 C ATOM 529 O PRO A 36 -9.970 -4.369 1.867 1.00 0.00 O ATOM 530 CB PRO A 36 -9.325 -4.673 -1.299 1.00 0.00 C ATOM 531 CG PRO A 36 -8.478 -5.847 -0.949 1.00 0.00 C ATOM 532 CD PRO A 36 -7.256 -5.296 -0.275 1.00 0.00 C ATOM 0 HA PRO A 36 -9.030 -2.613 -0.608 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.382 -4.940 -1.311 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.080 -4.293 -2.291 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.013 -6.529 -0.288 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -8.209 -6.413 -1.841 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -6.878 -5.974 0.490 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -6.445 -5.132 -0.984 1.00 0.00 H new ATOM 540 N LYS A 37 -11.124 -2.843 0.706 1.00 0.00 N ATOM 541 CA LYS A 37 -12.228 -2.826 1.648 1.00 0.00 C ATOM 542 C LYS A 37 -13.302 -3.818 1.208 1.00 0.00 C ATOM 543 O LYS A 37 -13.861 -3.651 0.102 1.00 0.00 O ATOM 544 CB LYS A 37 -12.791 -1.403 1.818 1.00 0.00 C ATOM 545 CG LYS A 37 -13.357 -0.779 0.550 1.00 0.00 C ATOM 546 CD LYS A 37 -13.769 0.669 0.778 1.00 0.00 C ATOM 547 CE LYS A 37 -12.573 1.609 0.775 1.00 0.00 C ATOM 548 NZ LYS A 37 -11.991 1.767 -0.588 1.00 0.00 N ATOM 549 OXT LYS A 37 -13.565 -4.778 1.959 1.00 0.00 O ATOM 0 H LYS A 37 -11.216 -2.186 -0.069 1.00 0.00 H new ATOM 0 HA LYS A 37 -11.863 -3.137 2.627 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -13.575 -1.427 2.575 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.999 -0.759 2.200 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.612 -0.826 -0.244 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -14.219 -1.355 0.213 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -14.471 0.973 0.001 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -14.292 0.751 1.731 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -12.877 2.584 1.155 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.810 1.227 1.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.095 1.242 -0.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -12.657 1.394 -1.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.815 2.775 -0.776 1.00 0.00 H new