USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 341 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 84 GLN : amide:sc= 0.732 K(o=1.4,f=0.8) USER MOD Set 1.2: A 121 THR OG1 : rot -129:sc= 0.639 USER MOD Set 2.1: A 87 ASN : amide:sc= 1.93 K(o=2.3,f=-3.1!) USER MOD Set 2.2: A 89 HIS : no HE2:sc= 0.367 K(o=2.3,f=-3.1!) USER MOD Single : A 83 LYS NZ :NH3+ 176:sc= 1.22 (180deg=1.21) USER MOD Single : A 85 TYR OH : rot -165:sc= 1.28 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 THR OG1 : rot 171:sc= 1.15 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.317 USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 100 ASN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 101 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 102 LYS NZ :NH3+ -167:sc= 0.996 (180deg=0.905) USER MOD Single : A 103 THR OG1 : rot 180:sc= 0 USER MOD Single : A 105 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 LYS NZ :NH3+ -120:sc= 0.258 (180deg=0) USER MOD Single : A 118 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 82 4.424 7.952 1.641 1.00 1.00 N ATOM 58 CA VAL A 82 5.128 8.738 2.673 1.00 1.00 C ATOM 59 C VAL A 82 4.886 8.159 4.067 1.00 1.00 C ATOM 60 O VAL A 82 3.740 7.962 4.471 1.00 1.00 O ATOM 61 CB VAL A 82 4.693 10.218 2.651 1.00 1.00 C ATOM 62 CG1 VAL A 82 5.351 11.037 3.773 1.00 1.00 C ATOM 63 CG2 VAL A 82 5.077 10.874 1.318 1.00 1.00 C ATOM 0 HA VAL A 82 6.192 8.682 2.443 1.00 1.00 H new ATOM 0 HB VAL A 82 3.612 10.217 2.791 1.00 1.00 H new ATOM 0 HG11 VAL A 82 5.013 12.072 3.715 1.00 1.00 H new ATOM 0 HG12 VAL A 82 5.073 10.618 4.740 1.00 1.00 H new ATOM 0 HG13 VAL A 82 6.435 11.003 3.661 1.00 1.00 H new ATOM 0 HG21 VAL A 82 4.762 11.917 1.322 1.00 1.00 H new ATOM 0 HG22 VAL A 82 6.158 10.822 1.185 1.00 1.00 H new ATOM 0 HG23 VAL A 82 4.585 10.349 0.499 1.00 1.00 H new ATOM 73 N LYS A 83 5.965 7.964 4.828 1.00 1.00 N ATOM 74 CA LYS A 83 5.946 7.646 6.258 1.00 1.00 C ATOM 75 C LYS A 83 6.325 8.913 7.025 1.00 1.00 C ATOM 76 O LYS A 83 7.411 9.466 6.850 1.00 1.00 O ATOM 77 CB LYS A 83 6.924 6.505 6.599 1.00 1.00 C ATOM 78 CG LYS A 83 6.362 5.118 6.264 1.00 1.00 C ATOM 79 CD LYS A 83 7.347 4.017 6.691 1.00 1.00 C ATOM 80 CE LYS A 83 6.695 2.630 6.605 1.00 1.00 C ATOM 81 NZ LYS A 83 7.680 1.540 6.870 1.00 1.00 N ATOM 0 H LYS A 83 6.911 8.025 4.452 1.00 1.00 H new ATOM 0 HA LYS A 83 4.949 7.306 6.540 1.00 1.00 H new ATOM 0 HB2 LYS A 83 7.855 6.656 6.053 1.00 1.00 H new ATOM 0 HB3 LYS A 83 7.167 6.546 7.661 1.00 1.00 H new ATOM 0 HG2 LYS A 83 5.407 4.975 6.769 1.00 1.00 H new ATOM 0 HG3 LYS A 83 6.170 5.046 5.193 1.00 1.00 H new ATOM 0 HD2 LYS A 83 8.230 4.047 6.053 1.00 1.00 H new ATOM 0 HD3 LYS A 83 7.684 4.201 7.711 1.00 1.00 H new ATOM 0 HE2 LYS A 83 5.879 2.566 7.325 1.00 1.00 H new ATOM 0 HE3 LYS A 83 6.259 2.494 5.616 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 7.191 0.622 6.870 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 8.409 1.543 6.128 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 8.127 1.694 7.796 1.00 1.00 H new ATOM 95 N GLN A 84 5.400 9.379 7.851 1.00 1.00 N ATOM 96 CA GLN A 84 5.613 10.425 8.844 1.00 1.00 C ATOM 97 C GLN A 84 6.151 9.751 10.110 1.00 1.00 C ATOM 98 O GLN A 84 5.742 8.641 10.445 1.00 1.00 O ATOM 99 CB GLN A 84 4.258 11.114 9.085 1.00 1.00 C ATOM 100 CG GLN A 84 4.205 12.061 10.293 1.00 1.00 C ATOM 101 CD GLN A 84 2.794 12.599 10.515 1.00 1.00 C ATOM 102 OE1 GLN A 84 2.506 13.775 10.329 1.00 1.00 O ATOM 103 NE2 GLN A 84 1.861 11.762 10.917 1.00 1.00 N ATOM 0 H GLN A 84 4.443 9.026 7.849 1.00 1.00 H new ATOM 0 HA GLN A 84 6.331 11.180 8.523 1.00 1.00 H new ATOM 0 HB2 GLN A 84 3.993 11.678 8.191 1.00 1.00 H new ATOM 0 HB3 GLN A 84 3.497 10.345 9.214 1.00 1.00 H new ATOM 0 HG2 GLN A 84 4.540 11.534 11.186 1.00 1.00 H new ATOM 0 HG3 GLN A 84 4.893 12.892 10.137 1.00 1.00 H new ATOM 0 HE21 GLN A 84 2.090 10.781 11.075 1.00 1.00 H new ATOM 0 HE22 GLN A 84 0.909 12.095 11.071 1.00 1.00 H new ATOM 112 N TYR A 85 7.033 10.430 10.835 1.00 1.00 N ATOM 113 CA TYR A 85 7.588 9.973 12.112 1.00 1.00 C ATOM 114 C TYR A 85 7.613 11.137 13.106 1.00 1.00 C ATOM 115 O TYR A 85 7.766 12.291 12.702 1.00 1.00 O ATOM 116 CB TYR A 85 9.022 9.447 11.920 1.00 1.00 C ATOM 117 CG TYR A 85 9.205 8.268 10.983 1.00 1.00 C ATOM 118 CD1 TYR A 85 9.292 8.471 9.591 1.00 1.00 C ATOM 119 CD2 TYR A 85 9.397 6.979 11.517 1.00 1.00 C ATOM 120 CE1 TYR A 85 9.579 7.386 8.741 1.00 1.00 C ATOM 121 CE2 TYR A 85 9.697 5.892 10.671 1.00 1.00 C ATOM 122 CZ TYR A 85 9.793 6.096 9.276 1.00 1.00 C ATOM 123 OH TYR A 85 10.113 5.076 8.443 1.00 1.00 O ATOM 0 H TYR A 85 7.394 11.339 10.546 1.00 1.00 H new ATOM 0 HA TYR A 85 6.961 9.168 12.494 1.00 1.00 H new ATOM 0 HB2 TYR A 85 9.638 10.269 11.554 1.00 1.00 H new ATOM 0 HB3 TYR A 85 9.413 9.166 12.898 1.00 1.00 H new ATOM 0 HD1 TYR A 85 9.139 9.457 9.177 1.00 1.00 H new ATOM 0 HD2 TYR A 85 9.314 6.822 12.582 1.00 1.00 H new ATOM 0 HE1 TYR A 85 9.636 7.541 7.674 1.00 1.00 H new ATOM 0 HE2 TYR A 85 9.853 4.908 11.087 1.00 1.00 H new ATOM 0 HH TYR A 85 9.996 4.223 8.911 1.00 1.00 H new ATOM 133 N LYS A 86 7.540 10.831 14.403 1.00 1.00 N ATOM 134 CA LYS A 86 7.636 11.794 15.514 1.00 1.00 C ATOM 135 C LYS A 86 8.597 11.260 16.579 1.00 1.00 C ATOM 136 O LYS A 86 8.611 10.059 16.826 1.00 1.00 O ATOM 137 CB LYS A 86 6.222 12.035 16.086 1.00 1.00 C ATOM 138 CG LYS A 86 6.176 13.054 17.237 1.00 1.00 C ATOM 139 CD LYS A 86 4.729 13.360 17.656 1.00 1.00 C ATOM 140 CE LYS A 86 4.709 14.402 18.787 1.00 1.00 C ATOM 141 NZ LYS A 86 3.318 14.720 19.217 1.00 1.00 N ATOM 0 H LYS A 86 7.408 9.872 14.725 1.00 1.00 H new ATOM 0 HA LYS A 86 8.033 12.746 15.163 1.00 1.00 H new ATOM 0 HB2 LYS A 86 5.571 12.380 15.283 1.00 1.00 H new ATOM 0 HB3 LYS A 86 5.818 11.086 16.439 1.00 1.00 H new ATOM 0 HG2 LYS A 86 6.730 12.665 18.092 1.00 1.00 H new ATOM 0 HG3 LYS A 86 6.670 13.976 16.929 1.00 1.00 H new ATOM 0 HD2 LYS A 86 4.166 13.732 16.800 1.00 1.00 H new ATOM 0 HD3 LYS A 86 4.238 12.445 17.987 1.00 1.00 H new ATOM 0 HE2 LYS A 86 5.276 14.026 19.638 1.00 1.00 H new ATOM 0 HE3 LYS A 86 5.204 15.313 18.451 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 3.343 15.426 19.981 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 2.784 15.102 18.410 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 2.854 13.855 19.561 1.00 1.00 H new ATOM 155 N ASN A 87 9.355 12.142 17.228 1.00 1.00 N ATOM 156 CA ASN A 87 10.371 11.781 18.227 1.00 1.00 C ATOM 157 C ASN A 87 10.086 12.437 19.596 1.00 1.00 C ATOM 158 O ASN A 87 10.554 13.549 19.852 1.00 1.00 O ATOM 159 CB ASN A 87 11.772 12.111 17.679 1.00 1.00 C ATOM 160 CG ASN A 87 12.894 11.583 18.556 1.00 1.00 C ATOM 161 OD1 ASN A 87 12.695 11.059 19.647 1.00 1.00 O ATOM 162 ND2 ASN A 87 14.116 11.674 18.096 1.00 1.00 N ATOM 0 H ASN A 87 9.282 13.148 17.075 1.00 1.00 H new ATOM 0 HA ASN A 87 10.330 10.707 18.408 1.00 1.00 H new ATOM 0 HB2 ASN A 87 11.873 11.691 16.678 1.00 1.00 H new ATOM 0 HB3 ASN A 87 11.872 13.192 17.582 1.00 1.00 H new ATOM 0 HD21 ASN A 87 14.896 11.310 18.644 1.00 1.00 H new ATOM 0 HD22 ASN A 87 14.289 12.109 17.189 1.00 1.00 H new ATOM 169 N PRO A 88 9.346 11.761 20.502 1.00 1.00 N ATOM 170 CA PRO A 88 9.052 12.232 21.862 1.00 1.00 C ATOM 171 C PRO A 88 10.241 12.771 22.687 1.00 1.00 C ATOM 172 O PRO A 88 10.037 13.603 23.572 1.00 1.00 O ATOM 173 CB PRO A 88 8.401 11.037 22.567 1.00 1.00 C ATOM 174 CG PRO A 88 7.705 10.293 21.433 1.00 1.00 C ATOM 175 CD PRO A 88 8.642 10.505 20.248 1.00 1.00 C ATOM 0 HA PRO A 88 8.413 13.112 21.782 1.00 1.00 H new ATOM 0 HB2 PRO A 88 9.142 10.411 23.063 1.00 1.00 H new ATOM 0 HB3 PRO A 88 7.693 11.358 23.331 1.00 1.00 H new ATOM 0 HG2 PRO A 88 7.580 9.235 21.663 1.00 1.00 H new ATOM 0 HG3 PRO A 88 6.711 10.696 21.237 1.00 1.00 H new ATOM 0 HD2 PRO A 88 9.345 9.677 20.155 1.00 1.00 H new ATOM 0 HD3 PRO A 88 8.083 10.555 19.314 1.00 1.00 H new ATOM 183 N HIS A 89 11.479 12.337 22.398 1.00 1.00 N ATOM 184 CA HIS A 89 12.701 12.805 23.080 1.00 1.00 C ATOM 185 C HIS A 89 13.018 14.293 22.839 1.00 1.00 C ATOM 186 O HIS A 89 13.643 14.926 23.690 1.00 1.00 O ATOM 187 CB HIS A 89 13.894 11.924 22.670 1.00 1.00 C ATOM 188 CG HIS A 89 13.644 10.458 22.913 1.00 1.00 C ATOM 189 ND1 HIS A 89 13.248 9.535 21.963 1.00 1.00 N ATOM 190 CD2 HIS A 89 13.703 9.822 24.120 1.00 1.00 C ATOM 191 CE1 HIS A 89 13.062 8.351 22.586 1.00 1.00 C ATOM 192 NE2 HIS A 89 13.341 8.504 23.900 1.00 1.00 N ATOM 0 H HIS A 89 11.664 11.642 21.675 1.00 1.00 H new ATOM 0 HA HIS A 89 12.516 12.713 24.150 1.00 1.00 H new ATOM 0 HB2 HIS A 89 14.111 12.081 21.613 1.00 1.00 H new ATOM 0 HB3 HIS A 89 14.778 12.235 23.226 1.00 1.00 H new ATOM 0 HD1 HIS A 89 13.119 9.716 20.968 1.00 1.00 H new ATOM 0 HD2 HIS A 89 13.979 10.263 25.066 1.00 1.00 H new ATOM 0 HE1 HIS A 89 12.743 7.434 22.113 1.00 1.00 H new ATOM 201 N THR A 90 12.576 14.851 21.705 1.00 1.00 N ATOM 202 CA THR A 90 12.843 16.244 21.286 1.00 1.00 C ATOM 203 C THR A 90 11.586 17.020 20.863 1.00 1.00 C ATOM 204 O THR A 90 11.616 18.251 20.797 1.00 1.00 O ATOM 205 CB THR A 90 13.838 16.269 20.113 1.00 1.00 C ATOM 206 OG1 THR A 90 13.263 15.664 18.984 1.00 1.00 O ATOM 207 CG2 THR A 90 15.125 15.508 20.413 1.00 1.00 C ATOM 0 H THR A 90 12.007 14.337 21.032 1.00 1.00 H new ATOM 0 HA THR A 90 13.254 16.736 22.168 1.00 1.00 H new ATOM 0 HB THR A 90 14.074 17.319 19.941 1.00 1.00 H new ATOM 0 HG1 THR A 90 13.839 15.812 18.205 1.00 1.00 H new ATOM 0 HG21 THR A 90 15.788 15.560 19.550 1.00 1.00 H new ATOM 0 HG22 THR A 90 15.618 15.954 21.277 1.00 1.00 H new ATOM 0 HG23 THR A 90 14.890 14.465 20.627 1.00 1.00 H new ATOM 215 N GLY A 91 10.482 16.321 20.572 1.00 1.00 N ATOM 216 CA GLY A 91 9.247 16.890 20.021 1.00 1.00 C ATOM 217 C GLY A 91 9.237 17.000 18.485 1.00 1.00 C ATOM 218 O GLY A 91 8.261 17.487 17.913 1.00 1.00 O ATOM 0 H GLY A 91 10.422 15.313 20.718 1.00 1.00 H new ATOM 0 HA2 GLY A 91 8.404 16.275 20.336 1.00 1.00 H new ATOM 0 HA3 GLY A 91 9.095 17.882 20.447 1.00 1.00 H new ATOM 222 N GLU A 92 10.312 16.572 17.811 1.00 1.00 N ATOM 223 CA GLU A 92 10.445 16.620 16.348 1.00 1.00 C ATOM 224 C GLU A 92 9.452 15.748 15.578 1.00 1.00 C ATOM 225 O GLU A 92 9.019 14.693 16.044 1.00 1.00 O ATOM 226 CB GLU A 92 11.853 16.178 15.939 1.00 1.00 C ATOM 227 CG GLU A 92 12.755 17.386 15.759 1.00 1.00 C ATOM 228 CD GLU A 92 14.246 16.998 15.806 1.00 1.00 C ATOM 229 OE1 GLU A 92 14.717 16.532 16.873 1.00 1.00 O ATOM 230 OE2 GLU A 92 14.954 17.180 14.784 1.00 1.00 O ATOM 0 H GLU A 92 11.129 16.175 18.275 1.00 1.00 H new ATOM 0 HA GLU A 92 10.236 17.657 16.086 1.00 1.00 H new ATOM 0 HB2 GLU A 92 12.268 15.516 16.699 1.00 1.00 H new ATOM 0 HB3 GLU A 92 11.807 15.609 15.011 1.00 1.00 H new ATOM 0 HG2 GLU A 92 12.534 17.866 14.806 1.00 1.00 H new ATOM 0 HG3 GLU A 92 12.545 18.117 16.540 1.00 1.00 H new ATOM 237 N VAL A 93 9.197 16.153 14.331 1.00 1.00 N ATOM 238 CA VAL A 93 8.421 15.437 13.314 1.00 1.00 C ATOM 239 C VAL A 93 9.139 15.531 11.965 1.00 1.00 C ATOM 240 O VAL A 93 9.664 16.592 11.614 1.00 1.00 O ATOM 241 CB VAL A 93 7.026 16.070 13.186 1.00 1.00 C ATOM 242 CG1 VAL A 93 6.117 15.300 12.219 1.00 1.00 C ATOM 243 CG2 VAL A 93 6.325 16.185 14.542 1.00 1.00 C ATOM 0 H VAL A 93 9.549 17.045 13.983 1.00 1.00 H new ATOM 0 HA VAL A 93 8.322 14.392 13.608 1.00 1.00 H new ATOM 0 HB VAL A 93 7.196 17.068 12.783 1.00 1.00 H new ATOM 0 HG11 VAL A 93 5.145 15.790 12.166 1.00 1.00 H new ATOM 0 HG12 VAL A 93 6.570 15.285 11.228 1.00 1.00 H new ATOM 0 HG13 VAL A 93 5.990 14.278 12.575 1.00 1.00 H new ATOM 0 HG21 VAL A 93 5.343 16.637 14.407 1.00 1.00 H new ATOM 0 HG22 VAL A 93 6.211 15.192 14.978 1.00 1.00 H new ATOM 0 HG23 VAL A 93 6.922 16.807 15.209 1.00 1.00 H new ATOM 253 N ILE A 94 9.128 14.443 11.196 1.00 1.00 N ATOM 254 CA ILE A 94 9.702 14.333 9.846 1.00 1.00 C ATOM 255 C ILE A 94 8.815 13.469 8.944 1.00 1.00 C ATOM 256 O ILE A 94 7.973 12.704 9.408 1.00 1.00 O ATOM 257 CB ILE A 94 11.148 13.768 9.876 1.00 1.00 C ATOM 258 CG1 ILE A 94 11.211 12.373 10.536 1.00 1.00 C ATOM 259 CG2 ILE A 94 12.114 14.767 10.535 1.00 1.00 C ATOM 260 CD1 ILE A 94 12.596 11.713 10.533 1.00 1.00 C ATOM 0 H ILE A 94 8.700 13.571 11.507 1.00 1.00 H new ATOM 0 HA ILE A 94 9.747 15.341 9.434 1.00 1.00 H new ATOM 0 HB ILE A 94 11.472 13.632 8.844 1.00 1.00 H new ATOM 0 HG12 ILE A 94 10.870 12.461 11.567 1.00 1.00 H new ATOM 0 HG13 ILE A 94 10.510 11.714 10.023 1.00 1.00 H new ATOM 0 HG21 ILE A 94 13.120 14.348 10.544 1.00 1.00 H new ATOM 0 HG22 ILE A 94 12.114 15.699 9.971 1.00 1.00 H new ATOM 0 HG23 ILE A 94 11.793 14.962 11.558 1.00 1.00 H new ATOM 0 HD11 ILE A 94 12.536 10.739 11.018 1.00 1.00 H new ATOM 0 HD12 ILE A 94 12.936 11.586 9.505 1.00 1.00 H new ATOM 0 HD13 ILE A 94 13.301 12.345 11.073 1.00 1.00 H new ATOM 272 N GLU A 95 9.054 13.561 7.640 1.00 1.00 N ATOM 273 CA GLU A 95 8.386 12.799 6.575 1.00 1.00 C ATOM 274 C GLU A 95 9.394 12.371 5.491 1.00 1.00 C ATOM 275 O GLU A 95 10.253 13.153 5.077 1.00 1.00 O ATOM 276 CB GLU A 95 7.299 13.667 5.919 1.00 1.00 C ATOM 277 CG GLU A 95 6.033 13.843 6.767 1.00 1.00 C ATOM 278 CD GLU A 95 5.126 14.947 6.177 1.00 1.00 C ATOM 279 OE1 GLU A 95 4.731 14.854 4.991 1.00 1.00 O ATOM 280 OE2 GLU A 95 4.804 15.921 6.901 1.00 1.00 O ATOM 0 H GLU A 95 9.756 14.202 7.271 1.00 1.00 H new ATOM 0 HA GLU A 95 7.942 11.910 7.023 1.00 1.00 H new ATOM 0 HB2 GLU A 95 7.717 14.650 5.703 1.00 1.00 H new ATOM 0 HB3 GLU A 95 7.023 13.222 4.963 1.00 1.00 H new ATOM 0 HG2 GLU A 95 5.486 12.901 6.811 1.00 1.00 H new ATOM 0 HG3 GLU A 95 6.308 14.100 7.790 1.00 1.00 H new ATOM 287 N THR A 96 9.272 11.129 5.018 1.00 1.00 N ATOM 288 CA THR A 96 10.083 10.542 3.930 1.00 1.00 C ATOM 289 C THR A 96 9.295 9.463 3.177 1.00 1.00 C ATOM 290 O THR A 96 8.366 8.878 3.727 1.00 1.00 O ATOM 291 CB THR A 96 11.408 9.986 4.493 1.00 1.00 C ATOM 292 OG1 THR A 96 12.058 9.197 3.518 1.00 1.00 O ATOM 293 CG2 THR A 96 11.245 9.097 5.729 1.00 1.00 C ATOM 0 H THR A 96 8.584 10.475 5.390 1.00 1.00 H new ATOM 0 HA THR A 96 10.323 11.327 3.212 1.00 1.00 H new ATOM 0 HB THR A 96 11.981 10.870 4.774 1.00 1.00 H new ATOM 0 HG1 THR A 96 12.898 8.851 3.885 1.00 1.00 H new ATOM 0 HG21 THR A 96 12.224 8.749 6.059 1.00 1.00 H new ATOM 0 HG22 THR A 96 10.775 9.669 6.529 1.00 1.00 H new ATOM 0 HG23 THR A 96 10.620 8.239 5.480 1.00 1.00 H new ATOM 301 N LYS A 97 9.655 9.163 1.920 1.00 1.00 N ATOM 302 CA LYS A 97 9.094 8.040 1.131 1.00 1.00 C ATOM 303 C LYS A 97 9.792 6.690 1.393 1.00 1.00 C ATOM 304 O LYS A 97 9.383 5.676 0.831 1.00 1.00 O ATOM 305 CB LYS A 97 9.117 8.404 -0.366 1.00 1.00 C ATOM 306 CG LYS A 97 8.138 9.553 -0.673 1.00 1.00 C ATOM 307 CD LYS A 97 8.125 9.978 -2.152 1.00 1.00 C ATOM 308 CE LYS A 97 7.567 8.889 -3.083 1.00 1.00 C ATOM 309 NZ LYS A 97 7.494 9.357 -4.496 1.00 1.00 N ATOM 0 H LYS A 97 10.356 9.699 1.408 1.00 1.00 H new ATOM 0 HA LYS A 97 8.065 7.896 1.459 1.00 1.00 H new ATOM 0 HB2 LYS A 97 10.126 8.695 -0.657 1.00 1.00 H new ATOM 0 HB3 LYS A 97 8.853 7.529 -0.960 1.00 1.00 H new ATOM 0 HG2 LYS A 97 7.132 9.249 -0.383 1.00 1.00 H new ATOM 0 HG3 LYS A 97 8.400 10.415 -0.059 1.00 1.00 H new ATOM 0 HD2 LYS A 97 7.526 10.882 -2.260 1.00 1.00 H new ATOM 0 HD3 LYS A 97 9.140 10.229 -2.462 1.00 1.00 H new ATOM 0 HE2 LYS A 97 8.198 8.002 -3.025 1.00 1.00 H new ATOM 0 HE3 LYS A 97 6.573 8.595 -2.745 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 7.113 8.596 -5.094 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 6.872 10.188 -4.555 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 8.446 9.614 -4.826 1.00 1.00 H new ATOM 323 N GLY A 98 10.839 6.671 2.231 1.00 1.00 N ATOM 324 CA GLY A 98 11.576 5.458 2.632 1.00 1.00 C ATOM 325 C GLY A 98 13.053 5.423 2.202 1.00 1.00 C ATOM 326 O GLY A 98 13.733 4.426 2.444 1.00 1.00 O ATOM 0 H GLY A 98 11.208 7.519 2.661 1.00 1.00 H new ATOM 0 HA2 GLY A 98 11.527 5.363 3.717 1.00 1.00 H new ATOM 0 HA3 GLY A 98 11.070 4.588 2.212 1.00 1.00 H new ATOM 330 N GLY A 99 13.552 6.486 1.558 1.00 1.00 N ATOM 331 CA GLY A 99 14.954 6.622 1.140 1.00 1.00 C ATOM 332 C GLY A 99 15.921 6.910 2.295 1.00 1.00 C ATOM 333 O GLY A 99 15.518 7.029 3.458 1.00 1.00 O ATOM 0 H GLY A 99 12.980 7.293 1.308 1.00 1.00 H new ATOM 0 HA2 GLY A 99 15.264 5.705 0.639 1.00 1.00 H new ATOM 0 HA3 GLY A 99 15.028 7.426 0.408 1.00 1.00 H new ATOM 337 N ASN A 100 17.215 7.031 1.978 1.00 1.00 N ATOM 338 CA ASN A 100 18.286 7.348 2.933 1.00 1.00 C ATOM 339 C ASN A 100 18.164 8.789 3.484 1.00 1.00 C ATOM 340 O ASN A 100 18.797 9.723 2.984 1.00 1.00 O ATOM 341 CB ASN A 100 19.648 7.068 2.259 1.00 1.00 C ATOM 342 CG ASN A 100 20.832 7.281 3.192 1.00 1.00 C ATOM 343 OD1 ASN A 100 20.719 7.287 4.411 1.00 1.00 O ATOM 344 ND2 ASN A 100 22.017 7.459 2.650 1.00 1.00 N ATOM 0 H ASN A 100 17.557 6.908 1.025 1.00 1.00 H new ATOM 0 HA ASN A 100 18.197 6.706 3.810 1.00 1.00 H new ATOM 0 HB2 ASN A 100 19.661 6.041 1.894 1.00 1.00 H new ATOM 0 HB3 ASN A 100 19.757 7.717 1.390 1.00 1.00 H new ATOM 0 HD21 ASN A 100 22.834 7.601 3.244 1.00 1.00 H new ATOM 0 HD22 ASN A 100 22.119 7.455 1.635 1.00 1.00 H new ATOM 351 N HIS A 101 17.331 8.963 4.519 1.00 1.00 N ATOM 352 CA HIS A 101 17.023 10.250 5.163 1.00 1.00 C ATOM 353 C HIS A 101 17.793 10.369 6.484 1.00 1.00 C ATOM 354 O HIS A 101 17.324 9.885 7.512 1.00 1.00 O ATOM 355 CB HIS A 101 15.488 10.365 5.313 1.00 1.00 C ATOM 356 CG HIS A 101 15.026 11.742 5.725 1.00 1.00 C ATOM 357 ND1 HIS A 101 14.797 12.181 7.017 1.00 1.00 N ATOM 358 CD2 HIS A 101 14.785 12.791 4.883 1.00 1.00 C ATOM 359 CE1 HIS A 101 14.470 13.491 6.969 1.00 1.00 C ATOM 360 NE2 HIS A 101 14.447 13.878 5.673 1.00 1.00 N ATOM 0 H HIS A 101 16.834 8.183 4.948 1.00 1.00 H new ATOM 0 HA HIS A 101 17.351 11.093 4.555 1.00 1.00 H new ATOM 0 HB2 HIS A 101 15.017 10.100 4.366 1.00 1.00 H new ATOM 0 HB3 HIS A 101 15.147 9.640 6.052 1.00 1.00 H new ATOM 0 HD2 HIS A 101 14.846 12.776 3.805 1.00 1.00 H new ATOM 0 HE1 HIS A 101 14.262 14.122 7.821 1.00 1.00 H new ATOM 0 HE2 HIS A 101 14.219 14.813 5.334 1.00 1.00 H new ATOM 369 N LYS A 102 18.977 10.997 6.464 1.00 1.00 N ATOM 370 CA LYS A 102 19.987 11.058 7.555 1.00 1.00 C ATOM 371 C LYS A 102 19.418 11.226 8.972 1.00 1.00 C ATOM 372 O LYS A 102 19.789 10.473 9.866 1.00 1.00 O ATOM 373 CB LYS A 102 20.985 12.180 7.193 1.00 1.00 C ATOM 374 CG LYS A 102 22.200 12.335 8.124 1.00 1.00 C ATOM 375 CD LYS A 102 23.165 11.138 8.078 1.00 1.00 C ATOM 376 CE LYS A 102 24.525 11.481 8.706 1.00 1.00 C ATOM 377 NZ LYS A 102 24.482 11.526 10.195 1.00 1.00 N ATOM 0 H LYS A 102 19.284 11.511 5.638 1.00 1.00 H new ATOM 0 HA LYS A 102 20.479 10.087 7.610 1.00 1.00 H new ATOM 0 HB2 LYS A 102 21.349 12.001 6.181 1.00 1.00 H new ATOM 0 HB3 LYS A 102 20.445 13.126 7.175 1.00 1.00 H new ATOM 0 HG2 LYS A 102 22.743 13.240 7.852 1.00 1.00 H new ATOM 0 HG3 LYS A 102 21.849 12.469 9.147 1.00 1.00 H new ATOM 0 HD2 LYS A 102 22.723 10.293 8.606 1.00 1.00 H new ATOM 0 HD3 LYS A 102 23.310 10.827 7.044 1.00 1.00 H new ATOM 0 HE2 LYS A 102 25.262 10.742 8.391 1.00 1.00 H new ATOM 0 HE3 LYS A 102 24.861 12.447 8.328 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 25.351 11.970 10.554 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 23.657 12.080 10.502 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 24.408 10.559 10.570 1.00 1.00 H new ATOM 391 N THR A 103 18.460 12.134 9.160 1.00 1.00 N ATOM 392 CA THR A 103 17.788 12.379 10.457 1.00 1.00 C ATOM 393 C THR A 103 17.057 11.144 10.996 1.00 1.00 C ATOM 394 O THR A 103 17.144 10.841 12.180 1.00 1.00 O ATOM 395 CB THR A 103 16.810 13.563 10.321 1.00 1.00 C ATOM 396 OG1 THR A 103 17.498 14.666 9.767 1.00 1.00 O ATOM 397 CG2 THR A 103 16.183 14.013 11.637 1.00 1.00 C ATOM 0 H THR A 103 18.117 12.734 8.410 1.00 1.00 H new ATOM 0 HA THR A 103 18.566 12.619 11.182 1.00 1.00 H new ATOM 0 HB THR A 103 15.999 13.212 9.683 1.00 1.00 H new ATOM 0 HG1 THR A 103 16.882 15.423 9.676 1.00 1.00 H new ATOM 0 HG21 THR A 103 15.509 14.849 11.452 1.00 1.00 H new ATOM 0 HG22 THR A 103 15.624 13.186 12.075 1.00 1.00 H new ATOM 0 HG23 THR A 103 16.968 14.325 12.326 1.00 1.00 H new ATOM 405 N LEU A 104 16.397 10.368 10.124 1.00 1.00 N ATOM 406 CA LEU A 104 15.738 9.112 10.508 1.00 1.00 C ATOM 407 C LEU A 104 16.793 8.054 10.852 1.00 1.00 C ATOM 408 O LEU A 104 16.668 7.380 11.865 1.00 1.00 O ATOM 409 CB LEU A 104 14.833 8.626 9.358 1.00 1.00 C ATOM 410 CG LEU A 104 13.960 7.409 9.736 1.00 1.00 C ATOM 411 CD1 LEU A 104 12.812 7.803 10.661 1.00 1.00 C ATOM 412 CD2 LEU A 104 13.365 6.757 8.492 1.00 1.00 C ATOM 0 H LEU A 104 16.305 10.594 9.133 1.00 1.00 H new ATOM 0 HA LEU A 104 15.119 9.281 11.389 1.00 1.00 H new ATOM 0 HB2 LEU A 104 14.185 9.445 9.044 1.00 1.00 H new ATOM 0 HB3 LEU A 104 15.455 8.366 8.502 1.00 1.00 H new ATOM 0 HG LEU A 104 14.615 6.707 10.251 1.00 1.00 H new ATOM 0 HD11 LEU A 104 12.221 6.920 10.904 1.00 1.00 H new ATOM 0 HD12 LEU A 104 13.215 8.234 11.578 1.00 1.00 H new ATOM 0 HD13 LEU A 104 12.179 8.537 10.163 1.00 1.00 H new ATOM 0 HD21 LEU A 104 12.755 5.903 8.785 1.00 1.00 H new ATOM 0 HD22 LEU A 104 12.745 7.481 7.963 1.00 1.00 H new ATOM 0 HD23 LEU A 104 14.169 6.421 7.838 1.00 1.00 H new ATOM 424 N LYS A 105 17.860 7.934 10.050 1.00 1.00 N ATOM 425 CA LYS A 105 18.976 7.009 10.318 1.00 1.00 C ATOM 426 C LYS A 105 19.603 7.254 11.684 1.00 1.00 C ATOM 427 O LYS A 105 19.816 6.317 12.447 1.00 1.00 O ATOM 428 CB LYS A 105 20.028 7.132 9.209 1.00 1.00 C ATOM 429 CG LYS A 105 20.897 5.871 9.098 1.00 1.00 C ATOM 430 CD LYS A 105 21.910 5.996 7.949 1.00 1.00 C ATOM 431 CE LYS A 105 22.700 4.699 7.699 1.00 1.00 C ATOM 432 NZ LYS A 105 23.671 4.385 8.787 1.00 1.00 N ATOM 0 H LYS A 105 17.976 8.476 9.194 1.00 1.00 H new ATOM 0 HA LYS A 105 18.578 5.994 10.327 1.00 1.00 H new ATOM 0 HB2 LYS A 105 19.531 7.315 8.256 1.00 1.00 H new ATOM 0 HB3 LYS A 105 20.664 7.995 9.407 1.00 1.00 H new ATOM 0 HG2 LYS A 105 21.426 5.706 10.037 1.00 1.00 H new ATOM 0 HG3 LYS A 105 20.261 5.001 8.933 1.00 1.00 H new ATOM 0 HD2 LYS A 105 21.383 6.275 7.037 1.00 1.00 H new ATOM 0 HD3 LYS A 105 22.608 6.802 8.174 1.00 1.00 H new ATOM 0 HE2 LYS A 105 22.001 3.869 7.594 1.00 1.00 H new ATOM 0 HE3 LYS A 105 23.237 4.784 6.754 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 24.171 3.502 8.561 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 24.359 5.160 8.873 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 23.161 4.274 9.686 1.00 1.00 H new ATOM 446 N GLU A 106 19.807 8.526 12.018 1.00 1.00 N ATOM 447 CA GLU A 106 20.243 8.932 13.353 1.00 1.00 C ATOM 448 C GLU A 106 19.269 8.475 14.437 1.00 1.00 C ATOM 449 O GLU A 106 19.689 7.865 15.411 1.00 1.00 O ATOM 450 CB GLU A 106 20.461 10.450 13.428 1.00 1.00 C ATOM 451 CG GLU A 106 21.871 10.791 12.953 1.00 1.00 C ATOM 452 CD GLU A 106 22.137 12.308 12.915 1.00 1.00 C ATOM 453 OE1 GLU A 106 21.883 13.000 13.932 1.00 1.00 O ATOM 454 OE2 GLU A 106 22.664 12.793 11.883 1.00 1.00 O ATOM 0 H GLU A 106 19.675 9.304 11.372 1.00 1.00 H new ATOM 0 HA GLU A 106 21.197 8.438 13.539 1.00 1.00 H new ATOM 0 HB2 GLU A 106 19.724 10.964 12.810 1.00 1.00 H new ATOM 0 HB3 GLU A 106 20.317 10.798 14.451 1.00 1.00 H new ATOM 0 HG2 GLU A 106 22.597 10.316 13.613 1.00 1.00 H new ATOM 0 HG3 GLU A 106 22.025 10.375 11.957 1.00 1.00 H new ATOM 461 N TRP A 107 17.970 8.691 14.253 1.00 1.00 N ATOM 462 CA TRP A 107 16.953 8.235 15.207 1.00 1.00 C ATOM 463 C TRP A 107 16.961 6.706 15.375 1.00 1.00 C ATOM 464 O TRP A 107 16.908 6.219 16.505 1.00 1.00 O ATOM 465 CB TRP A 107 15.560 8.765 14.814 1.00 1.00 C ATOM 466 CG TRP A 107 15.348 10.257 14.839 1.00 1.00 C ATOM 467 CD1 TRP A 107 16.283 11.200 15.114 1.00 1.00 C ATOM 468 CD2 TRP A 107 14.121 11.004 14.554 1.00 1.00 C ATOM 469 NE1 TRP A 107 15.725 12.459 15.041 1.00 1.00 N ATOM 470 CE2 TRP A 107 14.402 12.399 14.678 1.00 1.00 C ATOM 471 CE3 TRP A 107 12.796 10.656 14.204 1.00 1.00 C ATOM 472 CZ2 TRP A 107 13.439 13.388 14.460 1.00 1.00 C ATOM 473 CZ3 TRP A 107 11.809 11.646 14.007 1.00 1.00 C ATOM 474 CH2 TRP A 107 12.131 13.012 14.127 1.00 1.00 C ATOM 0 H TRP A 107 17.590 9.184 13.445 1.00 1.00 H new ATOM 0 HA TRP A 107 17.205 8.651 16.183 1.00 1.00 H new ATOM 0 HB2 TRP A 107 15.338 8.411 13.807 1.00 1.00 H new ATOM 0 HB3 TRP A 107 14.827 8.310 15.481 1.00 1.00 H new ATOM 0 HD1 TRP A 107 17.315 10.995 15.355 1.00 1.00 H new ATOM 0 HE1 TRP A 107 16.230 13.324 15.232 1.00 1.00 H new ATOM 0 HE3 TRP A 107 12.534 9.615 14.085 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 13.701 14.432 14.547 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 10.799 11.354 13.762 1.00 1.00 H new ATOM 0 HH2 TRP A 107 11.374 13.765 13.963 1.00 1.00 H new ATOM 485 N LYS A 108 17.093 5.938 14.281 1.00 1.00 N ATOM 486 CA LYS A 108 17.170 4.461 14.306 1.00 1.00 C ATOM 487 C LYS A 108 18.408 3.995 15.074 1.00 1.00 C ATOM 488 O LYS A 108 18.317 3.080 15.884 1.00 1.00 O ATOM 489 CB LYS A 108 17.144 3.889 12.867 1.00 1.00 C ATOM 490 CG LYS A 108 15.818 4.183 12.134 1.00 1.00 C ATOM 491 CD LYS A 108 15.827 3.759 10.651 1.00 1.00 C ATOM 492 CE LYS A 108 15.102 2.422 10.435 1.00 1.00 C ATOM 493 NZ LYS A 108 15.107 2.006 8.997 1.00 1.00 N ATOM 0 H LYS A 108 17.150 6.327 13.340 1.00 1.00 H new ATOM 0 HA LYS A 108 16.295 4.078 14.831 1.00 1.00 H new ATOM 0 HB2 LYS A 108 17.971 4.312 12.297 1.00 1.00 H new ATOM 0 HB3 LYS A 108 17.302 2.811 12.906 1.00 1.00 H new ATOM 0 HG2 LYS A 108 15.007 3.666 12.646 1.00 1.00 H new ATOM 0 HG3 LYS A 108 15.606 5.250 12.197 1.00 1.00 H new ATOM 0 HD2 LYS A 108 15.350 4.532 10.049 1.00 1.00 H new ATOM 0 HD3 LYS A 108 16.857 3.674 10.303 1.00 1.00 H new ATOM 0 HE2 LYS A 108 15.580 1.649 11.037 1.00 1.00 H new ATOM 0 HE3 LYS A 108 14.073 2.507 10.784 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 14.608 1.099 8.896 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 14.628 2.730 8.424 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 16.088 1.899 8.670 1.00 1.00 H new ATOM 507 N ALA A 109 19.539 4.673 14.895 1.00 1.00 N ATOM 508 CA ALA A 109 20.777 4.399 15.626 1.00 1.00 C ATOM 509 C ALA A 109 20.691 4.779 17.122 1.00 1.00 C ATOM 510 O ALA A 109 21.200 4.056 17.981 1.00 1.00 O ATOM 511 CB ALA A 109 21.916 5.147 14.923 1.00 1.00 C ATOM 0 H ALA A 109 19.624 5.440 14.228 1.00 1.00 H new ATOM 0 HA ALA A 109 20.962 3.325 15.615 1.00 1.00 H new ATOM 0 HB1 ALA A 109 22.853 4.960 15.448 1.00 1.00 H new ATOM 0 HB2 ALA A 109 22.001 4.797 13.894 1.00 1.00 H new ATOM 0 HB3 ALA A 109 21.705 6.216 14.926 1.00 1.00 H new ATOM 517 N LYS A 110 20.036 5.907 17.432 1.00 1.00 N ATOM 518 CA LYS A 110 19.946 6.485 18.790 1.00 1.00 C ATOM 519 C LYS A 110 18.901 5.809 19.693 1.00 1.00 C ATOM 520 O LYS A 110 19.131 5.701 20.901 1.00 1.00 O ATOM 521 CB LYS A 110 19.668 7.997 18.683 1.00 1.00 C ATOM 522 CG LYS A 110 20.902 8.772 18.185 1.00 1.00 C ATOM 523 CD LYS A 110 20.558 10.232 17.843 1.00 1.00 C ATOM 524 CE LYS A 110 21.791 10.934 17.247 1.00 1.00 C ATOM 525 NZ LYS A 110 21.564 12.390 17.021 1.00 1.00 N ATOM 0 H LYS A 110 19.541 6.459 16.732 1.00 1.00 H new ATOM 0 HA LYS A 110 20.907 6.304 19.272 1.00 1.00 H new ATOM 0 HB2 LYS A 110 18.834 8.166 18.002 1.00 1.00 H new ATOM 0 HB3 LYS A 110 19.367 8.381 19.658 1.00 1.00 H new ATOM 0 HG2 LYS A 110 21.678 8.751 18.950 1.00 1.00 H new ATOM 0 HG3 LYS A 110 21.310 8.278 17.303 1.00 1.00 H new ATOM 0 HD2 LYS A 110 19.732 10.263 17.133 1.00 1.00 H new ATOM 0 HD3 LYS A 110 20.228 10.757 18.739 1.00 1.00 H new ATOM 0 HE2 LYS A 110 22.640 10.802 17.917 1.00 1.00 H new ATOM 0 HE3 LYS A 110 22.054 10.459 16.302 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 21.683 12.607 16.011 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 20.599 12.641 17.318 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 22.251 12.939 17.576 1.00 1.00 H new ATOM 539 N TRP A 111 17.793 5.322 19.121 1.00 1.00 N ATOM 540 CA TRP A 111 16.631 4.800 19.870 1.00 1.00 C ATOM 541 C TRP A 111 16.126 3.416 19.421 1.00 1.00 C ATOM 542 O TRP A 111 15.253 2.842 20.077 1.00 1.00 O ATOM 543 CB TRP A 111 15.514 5.855 19.846 1.00 1.00 C ATOM 544 CG TRP A 111 15.886 7.102 20.598 1.00 1.00 C ATOM 545 CD1 TRP A 111 16.063 7.168 21.938 1.00 1.00 C ATOM 546 CD2 TRP A 111 16.253 8.423 20.091 1.00 1.00 C ATOM 547 NE1 TRP A 111 16.521 8.421 22.292 1.00 1.00 N ATOM 548 CE2 TRP A 111 16.692 9.225 21.187 1.00 1.00 C ATOM 549 CE3 TRP A 111 16.296 9.013 18.812 1.00 1.00 C ATOM 550 CZ2 TRP A 111 17.179 10.530 21.018 1.00 1.00 C ATOM 551 CZ3 TRP A 111 16.801 10.316 18.629 1.00 1.00 C ATOM 552 CH2 TRP A 111 17.238 11.077 19.726 1.00 1.00 C ATOM 0 H TRP A 111 17.671 5.277 18.109 1.00 1.00 H new ATOM 0 HA TRP A 111 16.968 4.623 20.891 1.00 1.00 H new ATOM 0 HB2 TRP A 111 15.284 6.113 18.812 1.00 1.00 H new ATOM 0 HB3 TRP A 111 14.608 5.430 20.278 1.00 1.00 H new ATOM 0 HD1 TRP A 111 15.874 6.359 22.629 1.00 1.00 H new ATOM 0 HE1 TRP A 111 16.709 8.714 23.251 1.00 1.00 H new ATOM 0 HE3 TRP A 111 15.936 8.458 17.958 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 17.504 11.107 21.871 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 16.853 10.734 17.635 1.00 1.00 H new ATOM 0 HH2 TRP A 111 17.617 12.077 19.577 1.00 1.00 H new ATOM 563 N GLY A 112 16.705 2.848 18.358 1.00 1.00 N ATOM 564 CA GLY A 112 16.419 1.500 17.853 1.00 1.00 C ATOM 565 C GLY A 112 15.506 1.536 16.622 1.00 1.00 C ATOM 566 O GLY A 112 14.453 2.175 16.668 1.00 1.00 O ATOM 0 H GLY A 112 17.412 3.332 17.805 1.00 1.00 H new ATOM 0 HA2 GLY A 112 17.354 1.001 17.598 1.00 1.00 H new ATOM 0 HA3 GLY A 112 15.947 0.910 18.639 1.00 1.00 H new ATOM 570 N PRO A 113 15.839 0.837 15.520 1.00 1.00 N ATOM 571 CA PRO A 113 15.049 0.877 14.289 1.00 1.00 C ATOM 572 C PRO A 113 13.614 0.363 14.468 1.00 1.00 C ATOM 573 O PRO A 113 12.692 0.909 13.872 1.00 1.00 O ATOM 574 CB PRO A 113 15.830 0.058 13.254 1.00 1.00 C ATOM 575 CG PRO A 113 16.809 -0.772 14.072 1.00 1.00 C ATOM 576 CD PRO A 113 17.052 0.064 15.320 1.00 1.00 C ATOM 0 HA PRO A 113 14.918 1.909 13.963 1.00 1.00 H new ATOM 0 HB2 PRO A 113 15.165 -0.578 12.669 1.00 1.00 H new ATOM 0 HB3 PRO A 113 16.353 0.706 12.550 1.00 1.00 H new ATOM 0 HG2 PRO A 113 16.393 -1.748 14.321 1.00 1.00 H new ATOM 0 HG3 PRO A 113 17.735 -0.950 13.525 1.00 1.00 H new ATOM 0 HD2 PRO A 113 17.258 -0.571 16.182 1.00 1.00 H new ATOM 0 HD3 PRO A 113 17.915 0.717 15.191 1.00 1.00 H new ATOM 584 N GLU A 114 13.402 -0.639 15.326 1.00 1.00 N ATOM 585 CA GLU A 114 12.074 -1.195 15.608 1.00 1.00 C ATOM 586 C GLU A 114 11.177 -0.192 16.344 1.00 1.00 C ATOM 587 O GLU A 114 9.998 -0.044 16.024 1.00 1.00 O ATOM 588 CB GLU A 114 12.211 -2.484 16.432 1.00 1.00 C ATOM 589 CG GLU A 114 12.869 -3.621 15.638 1.00 1.00 C ATOM 590 CD GLU A 114 12.911 -4.922 16.467 1.00 1.00 C ATOM 591 OE1 GLU A 114 13.889 -5.134 17.225 1.00 1.00 O ATOM 592 OE2 GLU A 114 11.964 -5.742 16.369 1.00 1.00 O ATOM 0 H GLU A 114 14.152 -1.091 15.849 1.00 1.00 H new ATOM 0 HA GLU A 114 11.599 -1.420 14.653 1.00 1.00 H new ATOM 0 HB2 GLU A 114 12.801 -2.280 17.325 1.00 1.00 H new ATOM 0 HB3 GLU A 114 11.225 -2.803 16.768 1.00 1.00 H new ATOM 0 HG2 GLU A 114 12.316 -3.792 14.714 1.00 1.00 H new ATOM 0 HG3 GLU A 114 13.881 -3.333 15.355 1.00 1.00 H new ATOM 599 N ALA A 115 11.756 0.547 17.297 1.00 1.00 N ATOM 600 CA ALA A 115 11.067 1.628 18.005 1.00 1.00 C ATOM 601 C ALA A 115 10.704 2.773 17.044 1.00 1.00 C ATOM 602 O ALA A 115 9.558 3.216 17.000 1.00 1.00 O ATOM 603 CB ALA A 115 11.961 2.121 19.146 1.00 1.00 C ATOM 0 H ALA A 115 12.721 0.410 17.599 1.00 1.00 H new ATOM 0 HA ALA A 115 10.131 1.253 18.420 1.00 1.00 H new ATOM 0 HB1 ALA A 115 11.458 2.927 19.680 1.00 1.00 H new ATOM 0 HB2 ALA A 115 12.160 1.299 19.833 1.00 1.00 H new ATOM 0 HB3 ALA A 115 12.902 2.489 18.738 1.00 1.00 H new ATOM 609 N VAL A 116 11.660 3.210 16.219 1.00 1.00 N ATOM 610 CA VAL A 116 11.435 4.273 15.233 1.00 1.00 C ATOM 611 C VAL A 116 10.404 3.870 14.171 1.00 1.00 C ATOM 612 O VAL A 116 9.540 4.673 13.834 1.00 1.00 O ATOM 613 CB VAL A 116 12.765 4.711 14.603 1.00 1.00 C ATOM 614 CG1 VAL A 116 12.568 5.774 13.514 1.00 1.00 C ATOM 615 CG2 VAL A 116 13.680 5.317 15.675 1.00 1.00 C ATOM 0 H VAL A 116 12.610 2.838 16.215 1.00 1.00 H new ATOM 0 HA VAL A 116 11.011 5.129 15.758 1.00 1.00 H new ATOM 0 HB VAL A 116 13.207 3.819 14.159 1.00 1.00 H new ATOM 0 HG11 VAL A 116 13.536 6.052 13.098 1.00 1.00 H new ATOM 0 HG12 VAL A 116 11.935 5.372 12.723 1.00 1.00 H new ATOM 0 HG13 VAL A 116 12.092 6.654 13.947 1.00 1.00 H new ATOM 0 HG21 VAL A 116 14.621 5.625 15.219 1.00 1.00 H new ATOM 0 HG22 VAL A 116 13.193 6.184 16.122 1.00 1.00 H new ATOM 0 HG23 VAL A 116 13.877 4.574 16.447 1.00 1.00 H new ATOM 625 N GLU A 117 10.398 2.631 13.678 1.00 1.00 N ATOM 626 CA GLU A 117 9.329 2.168 12.780 1.00 1.00 C ATOM 627 C GLU A 117 7.968 2.082 13.493 1.00 1.00 C ATOM 628 O GLU A 117 6.931 2.258 12.853 1.00 1.00 O ATOM 629 CB GLU A 117 9.682 0.809 12.156 1.00 1.00 C ATOM 630 CG GLU A 117 10.710 0.917 11.024 1.00 1.00 C ATOM 631 CD GLU A 117 10.187 1.773 9.853 1.00 1.00 C ATOM 632 OE1 GLU A 117 9.216 1.366 9.169 1.00 1.00 O ATOM 633 OE2 GLU A 117 10.733 2.878 9.623 1.00 1.00 O ATOM 0 H GLU A 117 11.113 1.932 13.881 1.00 1.00 H new ATOM 0 HA GLU A 117 9.243 2.911 11.987 1.00 1.00 H new ATOM 0 HB2 GLU A 117 10.072 0.150 12.932 1.00 1.00 H new ATOM 0 HB3 GLU A 117 8.774 0.346 11.771 1.00 1.00 H new ATOM 0 HG2 GLU A 117 11.631 1.354 11.410 1.00 1.00 H new ATOM 0 HG3 GLU A 117 10.958 -0.081 10.662 1.00 1.00 H new ATOM 640 N SER A 118 7.938 1.871 14.815 1.00 1.00 N ATOM 641 CA SER A 118 6.707 1.991 15.610 1.00 1.00 C ATOM 642 C SER A 118 6.204 3.449 15.694 1.00 1.00 C ATOM 643 O SER A 118 4.993 3.683 15.776 1.00 1.00 O ATOM 644 CB SER A 118 6.891 1.375 16.996 1.00 1.00 C ATOM 645 OG SER A 118 5.649 1.272 17.677 1.00 1.00 O ATOM 0 H SER A 118 8.760 1.614 15.362 1.00 1.00 H new ATOM 0 HA SER A 118 5.931 1.427 15.093 1.00 1.00 H new ATOM 0 HB2 SER A 118 7.341 0.387 16.902 1.00 1.00 H new ATOM 0 HB3 SER A 118 7.580 1.985 17.580 1.00 1.00 H new ATOM 0 HG SER A 118 5.793 0.874 18.561 1.00 1.00 H new ATOM 651 N TRP A 119 7.096 4.448 15.582 1.00 1.00 N ATOM 652 CA TRP A 119 6.721 5.864 15.435 1.00 1.00 C ATOM 653 C TRP A 119 6.140 6.196 14.043 1.00 1.00 C ATOM 654 O TRP A 119 5.547 7.265 13.874 1.00 1.00 O ATOM 655 CB TRP A 119 7.920 6.801 15.695 1.00 1.00 C ATOM 656 CG TRP A 119 8.735 6.633 16.946 1.00 1.00 C ATOM 657 CD1 TRP A 119 8.363 5.961 18.062 1.00 1.00 C ATOM 658 CD2 TRP A 119 10.067 7.179 17.238 1.00 1.00 C ATOM 659 NE1 TRP A 119 9.380 6.006 18.995 1.00 1.00 N ATOM 660 CE2 TRP A 119 10.455 6.734 18.538 1.00 1.00 C ATOM 661 CE3 TRP A 119 10.987 8.007 16.549 1.00 1.00 C ATOM 662 CZ2 TRP A 119 11.695 7.053 19.108 1.00 1.00 C ATOM 663 CZ3 TRP A 119 12.205 8.391 17.143 1.00 1.00 C ATOM 664 CH2 TRP A 119 12.571 7.902 18.410 1.00 1.00 C ATOM 0 H TRP A 119 8.104 4.294 15.591 1.00 1.00 H new ATOM 0 HA TRP A 119 5.946 6.029 16.184 1.00 1.00 H new ATOM 0 HB2 TRP A 119 8.599 6.705 14.848 1.00 1.00 H new ATOM 0 HB3 TRP A 119 7.543 7.824 15.686 1.00 1.00 H new ATOM 0 HD1 TRP A 119 7.414 5.465 18.201 1.00 1.00 H new ATOM 0 HE1 TRP A 119 9.340 5.556 19.909 1.00 1.00 H new ATOM 0 HE3 TRP A 119 10.751 8.349 15.552 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 11.974 6.652 20.071 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 12.865 9.068 16.620 1.00 1.00 H new ATOM 0 HH2 TRP A 119 13.521 8.178 18.844 1.00 1.00 H new ATOM 675 N ALA A 120 6.321 5.322 13.041 1.00 1.00 N ATOM 676 CA ALA A 120 5.896 5.585 11.664 1.00 1.00 C ATOM 677 C ALA A 120 4.361 5.664 11.497 1.00 1.00 C ATOM 678 O ALA A 120 3.608 4.896 12.107 1.00 1.00 O ATOM 679 CB ALA A 120 6.464 4.518 10.714 1.00 1.00 C ATOM 0 H ALA A 120 6.767 4.413 13.166 1.00 1.00 H new ATOM 0 HA ALA A 120 6.294 6.567 11.408 1.00 1.00 H new ATOM 0 HB1 ALA A 120 6.139 4.728 9.695 1.00 1.00 H new ATOM 0 HB2 ALA A 120 7.553 4.534 10.758 1.00 1.00 H new ATOM 0 HB3 ALA A 120 6.103 3.534 11.014 1.00 1.00 H new ATOM 685 N THR A 121 3.910 6.527 10.582 1.00 1.00 N ATOM 686 CA THR A 121 2.520 6.646 10.106 1.00 1.00 C ATOM 687 C THR A 121 2.491 6.877 8.598 1.00 1.00 C ATOM 688 O THR A 121 3.019 7.861 8.083 1.00 1.00 O ATOM 689 CB THR A 121 1.749 7.775 10.821 1.00 1.00 C ATOM 690 OG1 THR A 121 2.553 8.905 11.099 1.00 1.00 O ATOM 691 CG2 THR A 121 1.158 7.326 12.152 1.00 1.00 C ATOM 0 H THR A 121 4.531 7.197 10.128 1.00 1.00 H new ATOM 0 HA THR A 121 2.023 5.705 10.343 1.00 1.00 H new ATOM 0 HB THR A 121 0.960 8.039 10.117 1.00 1.00 H new ATOM 0 HG1 THR A 121 2.458 9.150 12.043 1.00 1.00 H new ATOM 0 HG21 THR A 121 0.626 8.158 12.613 1.00 1.00 H new ATOM 0 HG22 THR A 121 0.465 6.502 11.983 1.00 1.00 H new ATOM 0 HG23 THR A 121 1.959 6.996 12.813 1.00 1.00 H new ATOM 699 N LEU A 122 1.892 5.931 7.874 1.00 1.00 N ATOM 700 CA LEU A 122 1.677 6.006 6.427 1.00 1.00 C ATOM 701 C LEU A 122 0.605 7.057 6.100 1.00 1.00 C ATOM 702 O LEU A 122 -0.546 6.933 6.529 1.00 1.00 O ATOM 703 CB LEU A 122 1.257 4.603 5.951 1.00 1.00 C ATOM 704 CG LEU A 122 2.431 3.608 5.892 1.00 1.00 C ATOM 705 CD1 LEU A 122 1.903 2.181 5.763 1.00 1.00 C ATOM 706 CD2 LEU A 122 3.334 3.891 4.686 1.00 1.00 C ATOM 0 H LEU A 122 1.534 5.070 8.287 1.00 1.00 H new ATOM 0 HA LEU A 122 2.587 6.313 5.912 1.00 1.00 H new ATOM 0 HB2 LEU A 122 0.491 4.213 6.621 1.00 1.00 H new ATOM 0 HB3 LEU A 122 0.805 4.682 4.962 1.00 1.00 H new ATOM 0 HG LEU A 122 3.004 3.723 6.812 1.00 1.00 H new ATOM 0 HD11 LEU A 122 2.741 1.485 5.722 1.00 1.00 H new ATOM 0 HD12 LEU A 122 1.277 1.945 6.624 1.00 1.00 H new ATOM 0 HD13 LEU A 122 1.313 2.092 4.851 1.00 1.00 H new ATOM 0 HD21 LEU A 122 4.154 3.173 4.669 1.00 1.00 H new ATOM 0 HD22 LEU A 122 2.754 3.800 3.768 1.00 1.00 H new ATOM 0 HD23 LEU A 122 3.737 4.901 4.762 1.00 1.00 H new ATOM 718 N LEU A 123 0.980 8.096 5.350 1.00 1.00 N ATOM 719 CA LEU A 123 0.061 9.157 4.923 1.00 1.00 C ATOM 720 C LEU A 123 -0.767 8.745 3.688 1.00 1.00 C ATOM 721 O LEU A 123 -0.359 7.878 2.912 1.00 1.00 O ATOM 722 CB LEU A 123 0.854 10.449 4.641 1.00 1.00 C ATOM 723 CG LEU A 123 1.735 10.963 5.802 1.00 1.00 C ATOM 724 CD1 LEU A 123 2.265 12.351 5.454 1.00 1.00 C ATOM 725 CD2 LEU A 123 0.971 11.070 7.123 1.00 1.00 C ATOM 0 H LEU A 123 1.936 8.227 5.019 1.00 1.00 H new ATOM 0 HA LEU A 123 -0.646 9.335 5.733 1.00 1.00 H new ATOM 0 HB2 LEU A 123 1.492 10.280 3.773 1.00 1.00 H new ATOM 0 HB3 LEU A 123 0.148 11.234 4.370 1.00 1.00 H new ATOM 0 HG LEU A 123 2.541 10.241 5.931 1.00 1.00 H new ATOM 0 HD11 LEU A 123 2.887 12.718 6.270 1.00 1.00 H new ATOM 0 HD12 LEU A 123 2.859 12.296 4.542 1.00 1.00 H new ATOM 0 HD13 LEU A 123 1.428 13.032 5.301 1.00 1.00 H new ATOM 0 HD21 LEU A 123 1.640 11.436 7.902 1.00 1.00 H new ATOM 0 HD22 LEU A 123 0.137 11.762 7.006 1.00 1.00 H new ATOM 0 HD23 LEU A 123 0.590 10.088 7.404 1.00 1.00 H new