USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=9 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= 0.742 K(o=1.4,f=0.84) USER MOD Set 1.2: A 121 THR OG1 : rot -130:sc= 0.652 USER MOD Set 2.1: A 87 ASN : amide:sc= 1.73 K(o=2.4,f=-3.6!) USER MOD Set 2.2: A 89 HIS : no HE2:sc= 0.628 K(o=2.4,f=-2.8!) USER MOD Single : A 83 LYS NZ :NH3+ 169:sc= 1.22 (180deg=1.15) USER MOD Single : A 85 TYR OH : rot 150:sc= 1.27 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 THR OG1 : rot 180:sc= 0.0161 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.349 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=-0.52) USER MOD Single : A 101 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 102 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 103 THR OG1 : rot 180:sc= 0.00374 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+ 149:sc= 1.28 (180deg=0.899) USER MOD Single : A 118 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 82 4.079 7.919 1.733 1.00 1.00 N ATOM 58 CA VAL A 82 4.971 8.628 2.674 1.00 1.00 C ATOM 59 C VAL A 82 4.803 8.084 4.091 1.00 1.00 C ATOM 60 O VAL A 82 3.676 7.917 4.556 1.00 1.00 O ATOM 61 CB VAL A 82 4.645 10.141 2.671 1.00 1.00 C ATOM 62 CG1 VAL A 82 5.382 10.946 3.754 1.00 1.00 C ATOM 63 CG2 VAL A 82 5.002 10.754 1.312 1.00 1.00 C ATOM 0 HA VAL A 82 6.000 8.470 2.352 1.00 1.00 H new ATOM 0 HB VAL A 82 3.577 10.204 2.880 1.00 1.00 H new ATOM 0 HG11 VAL A 82 5.098 11.996 3.683 1.00 1.00 H new ATOM 0 HG12 VAL A 82 5.113 10.563 4.738 1.00 1.00 H new ATOM 0 HG13 VAL A 82 6.458 10.851 3.609 1.00 1.00 H new ATOM 0 HG21 VAL A 82 4.769 11.819 1.321 1.00 1.00 H new ATOM 0 HG22 VAL A 82 6.066 10.617 1.119 1.00 1.00 H new ATOM 0 HG23 VAL A 82 4.425 10.263 0.528 1.00 1.00 H new ATOM 73 N LYS A 83 5.911 7.884 4.807 1.00 1.00 N ATOM 74 CA LYS A 83 5.932 7.593 6.247 1.00 1.00 C ATOM 75 C LYS A 83 6.331 8.866 6.995 1.00 1.00 C ATOM 76 O LYS A 83 7.417 9.413 6.798 1.00 1.00 O ATOM 77 CB LYS A 83 6.903 6.446 6.585 1.00 1.00 C ATOM 78 CG LYS A 83 6.301 5.065 6.287 1.00 1.00 C ATOM 79 CD LYS A 83 7.262 3.947 6.718 1.00 1.00 C ATOM 80 CE LYS A 83 6.569 2.577 6.685 1.00 1.00 C ATOM 81 NZ LYS A 83 7.532 1.467 6.945 1.00 1.00 N ATOM 0 H LYS A 83 6.843 7.920 4.394 1.00 1.00 H new ATOM 0 HA LYS A 83 4.938 7.269 6.555 1.00 1.00 H new ATOM 0 HB2 LYS A 83 7.822 6.570 6.012 1.00 1.00 H new ATOM 0 HB3 LYS A 83 7.174 6.502 7.639 1.00 1.00 H new ATOM 0 HG2 LYS A 83 5.351 4.956 6.811 1.00 1.00 H new ATOM 0 HG3 LYS A 83 6.089 4.978 5.221 1.00 1.00 H new ATOM 0 HD2 LYS A 83 8.129 3.935 6.058 1.00 1.00 H new ATOM 0 HD3 LYS A 83 7.630 4.148 7.724 1.00 1.00 H new ATOM 0 HE2 LYS A 83 5.775 2.552 7.431 1.00 1.00 H new ATOM 0 HE3 LYS A 83 6.098 2.430 5.713 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 7.008 0.582 7.100 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 8.164 1.356 6.126 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 8.096 1.688 7.790 1.00 1.00 H new ATOM 95 N GLN A 84 5.423 9.346 7.833 1.00 1.00 N ATOM 96 CA GLN A 84 5.657 10.399 8.813 1.00 1.00 C ATOM 97 C GLN A 84 6.195 9.735 10.089 1.00 1.00 C ATOM 98 O GLN A 84 5.775 8.635 10.436 1.00 1.00 O ATOM 99 CB GLN A 84 4.316 11.113 9.050 1.00 1.00 C ATOM 100 CG GLN A 84 4.293 12.083 10.240 1.00 1.00 C ATOM 101 CD GLN A 84 2.891 12.648 10.462 1.00 1.00 C ATOM 102 OE1 GLN A 84 2.623 13.825 10.256 1.00 1.00 O ATOM 103 NE2 GLN A 84 1.944 11.838 10.889 1.00 1.00 N ATOM 0 H GLN A 84 4.464 8.999 7.850 1.00 1.00 H new ATOM 0 HA GLN A 84 6.386 11.137 8.479 1.00 1.00 H new ATOM 0 HB2 GLN A 84 4.052 11.664 8.148 1.00 1.00 H new ATOM 0 HB3 GLN A 84 3.543 10.359 9.201 1.00 1.00 H new ATOM 0 HG2 GLN A 84 4.627 11.567 11.140 1.00 1.00 H new ATOM 0 HG3 GLN A 84 4.993 12.899 10.062 1.00 1.00 H new ATOM 0 HE21 GLN A 84 2.154 10.855 11.064 1.00 1.00 H new ATOM 0 HE22 GLN A 84 1.001 12.193 11.044 1.00 1.00 H new ATOM 112 N TYR A 85 7.087 10.412 10.803 1.00 1.00 N ATOM 113 CA TYR A 85 7.645 9.961 12.083 1.00 1.00 C ATOM 114 C TYR A 85 7.685 11.127 13.074 1.00 1.00 C ATOM 115 O TYR A 85 7.864 12.277 12.666 1.00 1.00 O ATOM 116 CB TYR A 85 9.073 9.423 11.883 1.00 1.00 C ATOM 117 CG TYR A 85 9.240 8.242 10.946 1.00 1.00 C ATOM 118 CD1 TYR A 85 9.323 8.442 9.554 1.00 1.00 C ATOM 119 CD2 TYR A 85 9.407 6.948 11.476 1.00 1.00 C ATOM 120 CE1 TYR A 85 9.589 7.359 8.699 1.00 1.00 C ATOM 121 CE2 TYR A 85 9.691 5.860 10.627 1.00 1.00 C ATOM 122 CZ TYR A 85 9.788 6.064 9.233 1.00 1.00 C ATOM 123 OH TYR A 85 10.090 5.038 8.398 1.00 1.00 O ATOM 0 H TYR A 85 7.455 11.315 10.504 1.00 1.00 H new ATOM 0 HA TYR A 85 7.011 9.166 12.475 1.00 1.00 H new ATOM 0 HB2 TYR A 85 9.694 10.239 11.513 1.00 1.00 H new ATOM 0 HB3 TYR A 85 9.468 9.140 12.859 1.00 1.00 H new ATOM 0 HD1 TYR A 85 9.182 9.431 9.143 1.00 1.00 H new ATOM 0 HD2 TYR A 85 9.317 6.789 12.540 1.00 1.00 H new ATOM 0 HE1 TYR A 85 9.642 7.516 7.632 1.00 1.00 H new ATOM 0 HE2 TYR A 85 9.834 4.873 11.041 1.00 1.00 H new ATOM 0 HH TYR A 85 10.642 4.382 8.872 1.00 1.00 H new ATOM 133 N LYS A 86 7.600 10.826 14.371 1.00 1.00 N ATOM 134 CA LYS A 86 7.718 11.791 15.478 1.00 1.00 C ATOM 135 C LYS A 86 8.670 11.240 16.539 1.00 1.00 C ATOM 136 O LYS A 86 8.570 10.068 16.888 1.00 1.00 O ATOM 137 CB LYS A 86 6.320 12.060 16.063 1.00 1.00 C ATOM 138 CG LYS A 86 6.330 13.085 17.212 1.00 1.00 C ATOM 139 CD LYS A 86 4.905 13.447 17.648 1.00 1.00 C ATOM 140 CE LYS A 86 4.939 14.485 18.781 1.00 1.00 C ATOM 141 NZ LYS A 86 3.566 14.862 19.223 1.00 1.00 N ATOM 0 H LYS A 86 7.442 9.872 14.696 1.00 1.00 H new ATOM 0 HA LYS A 86 8.128 12.734 15.116 1.00 1.00 H new ATOM 0 HB2 LYS A 86 5.664 12.419 15.270 1.00 1.00 H new ATOM 0 HB3 LYS A 86 5.898 11.122 16.425 1.00 1.00 H new ATOM 0 HG2 LYS A 86 6.880 12.678 18.061 1.00 1.00 H new ATOM 0 HG3 LYS A 86 6.855 13.986 16.894 1.00 1.00 H new ATOM 0 HD2 LYS A 86 4.348 13.844 16.799 1.00 1.00 H new ATOM 0 HD3 LYS A 86 4.382 12.551 17.982 1.00 1.00 H new ATOM 0 HE2 LYS A 86 5.496 14.083 19.627 1.00 1.00 H new ATOM 0 HE3 LYS A 86 5.470 15.375 18.444 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 3.628 15.564 19.988 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 3.043 15.269 18.422 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 3.068 14.017 19.568 1.00 1.00 H new ATOM 155 N ASN A 87 9.543 12.089 17.078 1.00 1.00 N ATOM 156 CA ASN A 87 10.487 11.725 18.138 1.00 1.00 C ATOM 157 C ASN A 87 10.119 12.433 19.459 1.00 1.00 C ATOM 158 O ASN A 87 10.564 13.557 19.697 1.00 1.00 O ATOM 159 CB ASN A 87 11.928 12.010 17.683 1.00 1.00 C ATOM 160 CG ASN A 87 12.970 11.435 18.632 1.00 1.00 C ATOM 161 OD1 ASN A 87 12.677 10.977 19.733 1.00 1.00 O ATOM 162 ND2 ASN A 87 14.215 11.395 18.224 1.00 1.00 N ATOM 0 H ASN A 87 9.617 13.064 16.788 1.00 1.00 H new ATOM 0 HA ASN A 87 10.422 10.655 18.334 1.00 1.00 H new ATOM 0 HB2 ASN A 87 12.079 11.592 16.688 1.00 1.00 H new ATOM 0 HB3 ASN A 87 12.072 13.087 17.602 1.00 1.00 H new ATOM 0 HD21 ASN A 87 14.934 10.985 18.820 1.00 1.00 H new ATOM 0 HD22 ASN A 87 14.465 11.774 17.310 1.00 1.00 H new ATOM 169 N PRO A 88 9.317 11.810 20.349 1.00 1.00 N ATOM 170 CA PRO A 88 8.855 12.445 21.592 1.00 1.00 C ATOM 171 C PRO A 88 9.977 12.819 22.583 1.00 1.00 C ATOM 172 O PRO A 88 9.752 13.618 23.492 1.00 1.00 O ATOM 173 CB PRO A 88 7.836 11.468 22.198 1.00 1.00 C ATOM 174 CG PRO A 88 8.208 10.116 21.592 1.00 1.00 C ATOM 175 CD PRO A 88 8.721 10.486 20.204 1.00 1.00 C ATOM 0 HA PRO A 88 8.411 13.415 21.367 1.00 1.00 H new ATOM 0 HB2 PRO A 88 7.901 11.448 23.286 1.00 1.00 H new ATOM 0 HB3 PRO A 88 6.814 11.750 21.945 1.00 1.00 H new ATOM 0 HG2 PRO A 88 8.971 9.607 22.181 1.00 1.00 H new ATOM 0 HG3 PRO A 88 7.348 9.448 21.539 1.00 1.00 H new ATOM 0 HD2 PRO A 88 9.455 9.762 19.851 1.00 1.00 H new ATOM 0 HD3 PRO A 88 7.910 10.498 19.476 1.00 1.00 H new ATOM 183 N HIS A 89 11.199 12.297 22.391 1.00 1.00 N ATOM 184 CA HIS A 89 12.398 12.664 23.168 1.00 1.00 C ATOM 185 C HIS A 89 12.913 14.087 22.871 1.00 1.00 C ATOM 186 O HIS A 89 13.597 14.675 23.711 1.00 1.00 O ATOM 187 CB HIS A 89 13.508 11.624 22.930 1.00 1.00 C ATOM 188 CG HIS A 89 13.026 10.205 23.096 1.00 1.00 C ATOM 189 ND1 HIS A 89 12.656 9.351 22.073 1.00 1.00 N ATOM 190 CD2 HIS A 89 12.796 9.569 24.283 1.00 1.00 C ATOM 191 CE1 HIS A 89 12.198 8.208 22.631 1.00 1.00 C ATOM 192 NE2 HIS A 89 12.286 8.320 23.975 1.00 1.00 N ATOM 0 H HIS A 89 11.387 11.593 21.677 1.00 1.00 H new ATOM 0 HA HIS A 89 12.107 12.666 24.218 1.00 1.00 H new ATOM 0 HB2 HIS A 89 13.909 11.751 21.924 1.00 1.00 H new ATOM 0 HB3 HIS A 89 14.327 11.808 23.625 1.00 1.00 H new ATOM 0 HD1 HIS A 89 12.718 9.549 21.074 1.00 1.00 H new ATOM 0 HD2 HIS A 89 12.977 9.965 25.271 1.00 1.00 H new ATOM 0 HE1 HIS A 89 11.824 7.349 22.093 1.00 1.00 H new ATOM 201 N THR A 90 12.578 14.644 21.699 1.00 1.00 N ATOM 202 CA THR A 90 13.037 15.967 21.220 1.00 1.00 C ATOM 203 C THR A 90 11.892 16.888 20.781 1.00 1.00 C ATOM 204 O THR A 90 12.050 18.112 20.785 1.00 1.00 O ATOM 205 CB THR A 90 13.994 15.805 20.026 1.00 1.00 C ATOM 206 OG1 THR A 90 13.297 15.232 18.940 1.00 1.00 O ATOM 207 CG2 THR A 90 15.168 14.876 20.332 1.00 1.00 C ATOM 0 H THR A 90 11.962 14.177 21.034 1.00 1.00 H new ATOM 0 HA THR A 90 13.538 16.427 22.072 1.00 1.00 H new ATOM 0 HB THR A 90 14.375 16.801 19.799 1.00 1.00 H new ATOM 0 HG1 THR A 90 13.905 15.130 18.178 1.00 1.00 H new ATOM 0 HG21 THR A 90 15.810 14.799 19.454 1.00 1.00 H new ATOM 0 HG22 THR A 90 15.742 15.278 21.167 1.00 1.00 H new ATOM 0 HG23 THR A 90 14.791 13.887 20.593 1.00 1.00 H new ATOM 215 N GLY A 91 10.737 16.318 20.418 1.00 1.00 N ATOM 216 CA GLY A 91 9.555 17.022 19.905 1.00 1.00 C ATOM 217 C GLY A 91 9.489 17.083 18.371 1.00 1.00 C ATOM 218 O GLY A 91 8.493 17.557 17.822 1.00 1.00 O ATOM 0 H GLY A 91 10.594 15.310 20.476 1.00 1.00 H new ATOM 0 HA2 GLY A 91 8.658 16.528 20.279 1.00 1.00 H new ATOM 0 HA3 GLY A 91 9.548 18.038 20.301 1.00 1.00 H new ATOM 222 N GLU A 92 10.533 16.630 17.665 1.00 1.00 N ATOM 223 CA GLU A 92 10.614 16.668 16.201 1.00 1.00 C ATOM 224 C GLU A 92 9.618 15.763 15.470 1.00 1.00 C ATOM 225 O GLU A 92 9.255 14.686 15.943 1.00 1.00 O ATOM 226 CB GLU A 92 12.032 16.286 15.751 1.00 1.00 C ATOM 227 CG GLU A 92 12.854 17.536 15.496 1.00 1.00 C ATOM 228 CD GLU A 92 14.342 17.216 15.255 1.00 1.00 C ATOM 229 OE1 GLU A 92 15.058 16.877 16.228 1.00 1.00 O ATOM 230 OE2 GLU A 92 14.813 17.339 14.098 1.00 1.00 O ATOM 0 H GLU A 92 11.358 16.220 18.103 1.00 1.00 H new ATOM 0 HA GLU A 92 10.356 17.692 15.931 1.00 1.00 H new ATOM 0 HB2 GLU A 92 12.512 15.676 16.516 1.00 1.00 H new ATOM 0 HB3 GLU A 92 11.984 15.682 14.845 1.00 1.00 H new ATOM 0 HG2 GLU A 92 12.453 18.062 14.630 1.00 1.00 H new ATOM 0 HG3 GLU A 92 12.762 18.209 16.349 1.00 1.00 H new ATOM 237 N VAL A 93 9.279 16.174 14.246 1.00 1.00 N ATOM 238 CA VAL A 93 8.491 15.437 13.257 1.00 1.00 C ATOM 239 C VAL A 93 9.179 15.534 11.891 1.00 1.00 C ATOM 240 O VAL A 93 9.670 16.601 11.517 1.00 1.00 O ATOM 241 CB VAL A 93 7.081 16.043 13.154 1.00 1.00 C ATOM 242 CG1 VAL A 93 6.163 15.251 12.212 1.00 1.00 C ATOM 243 CG2 VAL A 93 6.407 16.148 14.522 1.00 1.00 C ATOM 0 H VAL A 93 9.566 17.089 13.898 1.00 1.00 H new ATOM 0 HA VAL A 93 8.414 14.394 13.564 1.00 1.00 H new ATOM 0 HB VAL A 93 7.226 17.041 12.741 1.00 1.00 H new ATOM 0 HG11 VAL A 93 5.181 15.724 12.178 1.00 1.00 H new ATOM 0 HG12 VAL A 93 6.594 15.237 11.211 1.00 1.00 H new ATOM 0 HG13 VAL A 93 6.061 14.229 12.578 1.00 1.00 H new ATOM 0 HG21 VAL A 93 5.413 16.581 14.406 1.00 1.00 H new ATOM 0 HG22 VAL A 93 6.321 15.155 14.962 1.00 1.00 H new ATOM 0 HG23 VAL A 93 7.005 16.784 15.175 1.00 1.00 H new ATOM 253 N ILE A 94 9.179 14.433 11.135 1.00 1.00 N ATOM 254 CA ILE A 94 9.736 14.322 9.780 1.00 1.00 C ATOM 255 C ILE A 94 8.839 13.449 8.893 1.00 1.00 C ATOM 256 O ILE A 94 8.010 12.680 9.373 1.00 1.00 O ATOM 257 CB ILE A 94 11.192 13.780 9.801 1.00 1.00 C ATOM 258 CG1 ILE A 94 11.276 12.387 10.466 1.00 1.00 C ATOM 259 CG2 ILE A 94 12.139 14.800 10.454 1.00 1.00 C ATOM 260 CD1 ILE A 94 12.669 11.746 10.440 1.00 1.00 C ATOM 0 H ILE A 94 8.774 13.556 11.462 1.00 1.00 H new ATOM 0 HA ILE A 94 9.768 15.325 9.354 1.00 1.00 H new ATOM 0 HB ILE A 94 11.519 13.644 8.770 1.00 1.00 H new ATOM 0 HG12 ILE A 94 10.951 12.474 11.503 1.00 1.00 H new ATOM 0 HG13 ILE A 94 10.574 11.719 9.967 1.00 1.00 H new ATOM 0 HG21 ILE A 94 13.154 14.403 10.460 1.00 1.00 H new ATOM 0 HG22 ILE A 94 12.117 15.731 9.888 1.00 1.00 H new ATOM 0 HG23 ILE A 94 11.818 14.990 11.478 1.00 1.00 H new ATOM 0 HD11 ILE A 94 12.631 10.772 10.929 1.00 1.00 H new ATOM 0 HD12 ILE A 94 12.993 11.621 9.407 1.00 1.00 H new ATOM 0 HD13 ILE A 94 13.375 12.388 10.966 1.00 1.00 H new ATOM 272 N GLU A 95 9.061 13.535 7.589 1.00 1.00 N ATOM 273 CA GLU A 95 8.380 12.774 6.534 1.00 1.00 C ATOM 274 C GLU A 95 9.374 12.333 5.448 1.00 1.00 C ATOM 275 O GLU A 95 10.232 13.106 5.017 1.00 1.00 O ATOM 276 CB GLU A 95 7.295 13.646 5.880 1.00 1.00 C ATOM 277 CG GLU A 95 6.047 13.853 6.742 1.00 1.00 C ATOM 278 CD GLU A 95 5.149 14.960 6.146 1.00 1.00 C ATOM 279 OE1 GLU A 95 4.754 14.864 4.958 1.00 1.00 O ATOM 280 OE2 GLU A 95 4.839 15.944 6.863 1.00 1.00 O ATOM 0 H GLU A 95 9.761 14.173 7.210 1.00 1.00 H new ATOM 0 HA GLU A 95 7.932 11.892 6.991 1.00 1.00 H new ATOM 0 HB2 GLU A 95 7.723 14.620 5.642 1.00 1.00 H new ATOM 0 HB3 GLU A 95 6.998 13.189 4.936 1.00 1.00 H new ATOM 0 HG2 GLU A 95 5.487 12.920 6.809 1.00 1.00 H new ATOM 0 HG3 GLU A 95 6.340 14.123 7.757 1.00 1.00 H new ATOM 287 N THR A 96 9.240 11.085 4.995 1.00 1.00 N ATOM 288 CA THR A 96 10.043 10.489 3.908 1.00 1.00 C ATOM 289 C THR A 96 9.258 9.399 3.168 1.00 1.00 C ATOM 290 O THR A 96 8.314 8.826 3.712 1.00 1.00 O ATOM 291 CB THR A 96 11.383 9.957 4.463 1.00 1.00 C ATOM 292 OG1 THR A 96 12.050 9.181 3.488 1.00 1.00 O ATOM 293 CG2 THR A 96 11.236 9.067 5.698 1.00 1.00 C ATOM 0 H THR A 96 8.553 10.437 5.380 1.00 1.00 H new ATOM 0 HA THR A 96 10.267 11.266 3.177 1.00 1.00 H new ATOM 0 HB THR A 96 11.942 10.852 4.738 1.00 1.00 H new ATOM 0 HG1 THR A 96 12.898 8.853 3.855 1.00 1.00 H new ATOM 0 HG21 THR A 96 12.221 8.734 6.026 1.00 1.00 H new ATOM 0 HG22 THR A 96 10.758 9.632 6.499 1.00 1.00 H new ATOM 0 HG23 THR A 96 10.624 8.200 5.451 1.00 1.00 H new ATOM 301 N LYS A 97 9.643 9.077 1.928 1.00 1.00 N ATOM 302 CA LYS A 97 9.101 7.936 1.153 1.00 1.00 C ATOM 303 C LYS A 97 9.834 6.608 1.434 1.00 1.00 C ATOM 304 O LYS A 97 9.443 5.572 0.892 1.00 1.00 O ATOM 305 CB LYS A 97 9.123 8.292 -0.346 1.00 1.00 C ATOM 306 CG LYS A 97 8.123 9.413 -0.678 1.00 1.00 C ATOM 307 CD LYS A 97 8.193 9.888 -2.140 1.00 1.00 C ATOM 308 CE LYS A 97 7.801 8.796 -3.147 1.00 1.00 C ATOM 309 NZ LYS A 97 7.840 9.303 -4.547 1.00 1.00 N ATOM 0 H LYS A 97 10.351 9.606 1.419 1.00 1.00 H new ATOM 0 HA LYS A 97 8.073 7.768 1.475 1.00 1.00 H new ATOM 0 HB2 LYS A 97 10.128 8.604 -0.631 1.00 1.00 H new ATOM 0 HB3 LYS A 97 8.885 7.406 -0.934 1.00 1.00 H new ATOM 0 HG2 LYS A 97 7.113 9.062 -0.467 1.00 1.00 H new ATOM 0 HG3 LYS A 97 8.309 10.262 -0.020 1.00 1.00 H new ATOM 0 HD2 LYS A 97 7.534 10.747 -2.269 1.00 1.00 H new ATOM 0 HD3 LYS A 97 9.206 10.228 -2.357 1.00 1.00 H new ATOM 0 HE2 LYS A 97 8.479 7.948 -3.047 1.00 1.00 H new ATOM 0 HE3 LYS A 97 6.799 8.432 -2.919 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 7.570 8.540 -5.200 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 7.175 10.096 -4.648 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 8.802 9.627 -4.772 1.00 1.00 H new ATOM 323 N GLY A 98 10.880 6.628 2.268 1.00 1.00 N ATOM 324 CA GLY A 98 11.660 5.446 2.678 1.00 1.00 C ATOM 325 C GLY A 98 13.136 5.457 2.242 1.00 1.00 C ATOM 326 O GLY A 98 13.844 4.475 2.475 1.00 1.00 O ATOM 0 H GLY A 98 11.220 7.491 2.691 1.00 1.00 H new ATOM 0 HA2 GLY A 98 11.618 5.361 3.764 1.00 1.00 H new ATOM 0 HA3 GLY A 98 11.183 4.555 2.270 1.00 1.00 H new ATOM 330 N GLY A 99 13.607 6.536 1.600 1.00 1.00 N ATOM 331 CA GLY A 99 15.005 6.709 1.177 1.00 1.00 C ATOM 332 C GLY A 99 15.970 7.020 2.330 1.00 1.00 C ATOM 333 O GLY A 99 15.572 7.132 3.491 1.00 1.00 O ATOM 0 H GLY A 99 13.015 7.329 1.355 1.00 1.00 H new ATOM 0 HA2 GLY A 99 15.337 5.801 0.673 1.00 1.00 H new ATOM 0 HA3 GLY A 99 15.056 7.516 0.446 1.00 1.00 H new ATOM 337 N ASN A 100 17.258 7.171 2.005 1.00 1.00 N ATOM 338 CA ASN A 100 18.332 7.509 2.949 1.00 1.00 C ATOM 339 C ASN A 100 18.183 8.943 3.509 1.00 1.00 C ATOM 340 O ASN A 100 18.795 9.889 3.005 1.00 1.00 O ATOM 341 CB ASN A 100 19.691 7.267 2.256 1.00 1.00 C ATOM 342 CG ASN A 100 20.885 7.514 3.171 1.00 1.00 C ATOM 343 OD1 ASN A 100 20.801 7.433 4.391 1.00 1.00 O ATOM 344 ND2 ASN A 100 22.036 7.820 2.611 1.00 1.00 N ATOM 0 H ASN A 100 17.594 7.058 1.049 1.00 1.00 H new ATOM 0 HA ASN A 100 18.269 6.861 3.823 1.00 1.00 H new ATOM 0 HB2 ASN A 100 19.728 6.241 1.891 1.00 1.00 H new ATOM 0 HB3 ASN A 100 19.768 7.918 1.385 1.00 1.00 H new ATOM 0 HD21 ASN A 100 22.857 7.989 3.192 1.00 1.00 H new ATOM 0 HD22 ASN A 100 22.107 7.888 1.596 1.00 1.00 H new ATOM 351 N HIS A 101 17.360 9.103 4.555 1.00 1.00 N ATOM 352 CA HIS A 101 17.040 10.382 5.208 1.00 1.00 C ATOM 353 C HIS A 101 17.783 10.484 6.548 1.00 1.00 C ATOM 354 O HIS A 101 17.290 9.985 7.559 1.00 1.00 O ATOM 355 CB HIS A 101 15.507 10.497 5.337 1.00 1.00 C ATOM 356 CG HIS A 101 15.037 11.876 5.741 1.00 1.00 C ATOM 357 ND1 HIS A 101 14.882 12.346 7.033 1.00 1.00 N ATOM 358 CD2 HIS A 101 14.735 12.905 4.891 1.00 1.00 C ATOM 359 CE1 HIS A 101 14.550 13.655 6.974 1.00 1.00 C ATOM 360 NE2 HIS A 101 14.436 14.008 5.675 1.00 1.00 N ATOM 0 H HIS A 101 16.879 8.314 4.987 1.00 1.00 H new ATOM 0 HA HIS A 101 17.380 11.229 4.612 1.00 1.00 H new ATOM 0 HB2 HIS A 101 15.049 10.231 4.384 1.00 1.00 H new ATOM 0 HB3 HIS A 101 15.157 9.773 6.072 1.00 1.00 H new ATOM 0 HD2 HIS A 101 14.731 12.865 3.812 1.00 1.00 H new ATOM 0 HE1 HIS A 101 14.401 14.308 7.821 1.00 1.00 H new ATOM 0 HE2 HIS A 101 14.174 14.931 5.329 1.00 1.00 H new ATOM 369 N LYS A 102 18.964 11.113 6.569 1.00 1.00 N ATOM 370 CA LYS A 102 19.936 11.150 7.697 1.00 1.00 C ATOM 371 C LYS A 102 19.324 11.331 9.092 1.00 1.00 C ATOM 372 O LYS A 102 19.680 10.593 10.003 1.00 1.00 O ATOM 373 CB LYS A 102 20.990 12.233 7.371 1.00 1.00 C ATOM 374 CG LYS A 102 22.120 12.415 8.402 1.00 1.00 C ATOM 375 CD LYS A 102 23.023 11.184 8.571 1.00 1.00 C ATOM 376 CE LYS A 102 24.189 11.538 9.510 1.00 1.00 C ATOM 377 NZ LYS A 102 25.155 10.413 9.653 1.00 1.00 N ATOM 0 H LYS A 102 19.296 11.642 5.762 1.00 1.00 H new ATOM 0 HA LYS A 102 20.395 10.164 7.770 1.00 1.00 H new ATOM 0 HB2 LYS A 102 21.440 11.994 6.408 1.00 1.00 H new ATOM 0 HB3 LYS A 102 20.476 13.187 7.254 1.00 1.00 H new ATOM 0 HG2 LYS A 102 22.735 13.264 8.104 1.00 1.00 H new ATOM 0 HG3 LYS A 102 21.679 12.663 9.367 1.00 1.00 H new ATOM 0 HD2 LYS A 102 22.451 10.351 8.980 1.00 1.00 H new ATOM 0 HD3 LYS A 102 23.405 10.862 7.602 1.00 1.00 H new ATOM 0 HE2 LYS A 102 24.709 12.415 9.126 1.00 1.00 H new ATOM 0 HE3 LYS A 102 23.796 11.804 10.491 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 25.924 10.695 10.294 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 24.666 9.583 10.044 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 25.551 10.175 8.721 1.00 1.00 H new ATOM 391 N THR A 103 18.349 12.226 9.250 1.00 1.00 N ATOM 392 CA THR A 103 17.643 12.466 10.530 1.00 1.00 C ATOM 393 C THR A 103 16.920 11.220 11.062 1.00 1.00 C ATOM 394 O THR A 103 16.950 10.949 12.258 1.00 1.00 O ATOM 395 CB THR A 103 16.622 13.610 10.367 1.00 1.00 C ATOM 396 OG1 THR A 103 17.155 14.657 9.582 1.00 1.00 O ATOM 397 CG2 THR A 103 16.123 14.200 11.682 1.00 1.00 C ATOM 0 H THR A 103 18.015 12.818 8.489 1.00 1.00 H new ATOM 0 HA THR A 103 18.409 12.736 11.257 1.00 1.00 H new ATOM 0 HB THR A 103 15.768 13.147 9.873 1.00 1.00 H new ATOM 0 HG1 THR A 103 16.489 15.370 9.491 1.00 1.00 H new ATOM 0 HG21 THR A 103 15.409 14.998 11.475 1.00 1.00 H new ATOM 0 HG22 THR A 103 15.637 13.421 12.269 1.00 1.00 H new ATOM 0 HG23 THR A 103 16.966 14.604 12.243 1.00 1.00 H new ATOM 405 N LEU A 104 16.324 10.414 10.171 1.00 1.00 N ATOM 406 CA LEU A 104 15.681 9.146 10.536 1.00 1.00 C ATOM 407 C LEU A 104 16.750 8.115 10.901 1.00 1.00 C ATOM 408 O LEU A 104 16.627 7.448 11.921 1.00 1.00 O ATOM 409 CB LEU A 104 14.809 8.655 9.359 1.00 1.00 C ATOM 410 CG LEU A 104 13.950 7.424 9.710 1.00 1.00 C ATOM 411 CD1 LEU A 104 12.801 7.793 10.640 1.00 1.00 C ATOM 412 CD2 LEU A 104 13.364 6.791 8.452 1.00 1.00 C ATOM 0 H LEU A 104 16.275 10.625 9.174 1.00 1.00 H new ATOM 0 HA LEU A 104 15.037 9.290 11.404 1.00 1.00 H new ATOM 0 HB2 LEU A 104 14.156 9.466 9.037 1.00 1.00 H new ATOM 0 HB3 LEU A 104 15.454 8.411 8.515 1.00 1.00 H new ATOM 0 HG LEU A 104 14.609 6.715 10.211 1.00 1.00 H new ATOM 0 HD11 LEU A 104 12.216 6.902 10.867 1.00 1.00 H new ATOM 0 HD12 LEU A 104 13.201 8.210 11.564 1.00 1.00 H new ATOM 0 HD13 LEU A 104 12.163 8.532 10.155 1.00 1.00 H new ATOM 0 HD21 LEU A 104 12.762 5.925 8.727 1.00 1.00 H new ATOM 0 HD22 LEU A 104 12.738 7.519 7.936 1.00 1.00 H new ATOM 0 HD23 LEU A 104 14.173 6.476 7.792 1.00 1.00 H new ATOM 424 N LYS A 105 17.831 8.016 10.115 1.00 1.00 N ATOM 425 CA LYS A 105 18.956 7.107 10.393 1.00 1.00 C ATOM 426 C LYS A 105 19.568 7.357 11.766 1.00 1.00 C ATOM 427 O LYS A 105 19.786 6.415 12.522 1.00 1.00 O ATOM 428 CB LYS A 105 20.021 7.239 9.294 1.00 1.00 C ATOM 429 CG LYS A 105 20.894 5.978 9.213 1.00 1.00 C ATOM 430 CD LYS A 105 21.911 6.064 8.063 1.00 1.00 C ATOM 431 CE LYS A 105 22.750 4.780 8.011 1.00 1.00 C ATOM 432 NZ LYS A 105 23.738 4.803 6.894 1.00 1.00 N ATOM 0 H LYS A 105 17.952 8.566 9.264 1.00 1.00 H new ATOM 0 HA LYS A 105 18.567 6.089 10.397 1.00 1.00 H new ATOM 0 HB2 LYS A 105 19.536 7.411 8.333 1.00 1.00 H new ATOM 0 HB3 LYS A 105 20.649 8.107 9.495 1.00 1.00 H new ATOM 0 HG2 LYS A 105 21.422 5.840 10.156 1.00 1.00 H new ATOM 0 HG3 LYS A 105 20.258 5.104 9.072 1.00 1.00 H new ATOM 0 HD2 LYS A 105 21.391 6.208 7.116 1.00 1.00 H new ATOM 0 HD3 LYS A 105 22.561 6.928 8.204 1.00 1.00 H new ATOM 0 HE2 LYS A 105 23.276 4.652 8.957 1.00 1.00 H new ATOM 0 HE3 LYS A 105 22.090 3.920 7.894 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 24.284 3.918 6.895 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 23.236 4.899 5.988 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 24.384 5.608 7.019 1.00 1.00 H new ATOM 446 N GLU A 106 19.749 8.628 12.117 1.00 1.00 N ATOM 447 CA GLU A 106 20.180 9.027 13.453 1.00 1.00 C ATOM 448 C GLU A 106 19.241 8.520 14.543 1.00 1.00 C ATOM 449 O GLU A 106 19.693 7.978 15.547 1.00 1.00 O ATOM 450 CB GLU A 106 20.290 10.554 13.553 1.00 1.00 C ATOM 451 CG GLU A 106 21.663 11.039 13.102 1.00 1.00 C ATOM 452 CD GLU A 106 21.815 12.551 13.360 1.00 1.00 C ATOM 453 OE1 GLU A 106 21.839 12.947 14.552 1.00 1.00 O ATOM 454 OE2 GLU A 106 21.921 13.337 12.388 1.00 1.00 O ATOM 0 H GLU A 106 19.600 9.411 11.481 1.00 1.00 H new ATOM 0 HA GLU A 106 21.158 8.573 13.611 1.00 1.00 H new ATOM 0 HB2 GLU A 106 19.518 11.018 12.939 1.00 1.00 H new ATOM 0 HB3 GLU A 106 20.110 10.868 14.581 1.00 1.00 H new ATOM 0 HG2 GLU A 106 22.441 10.493 13.636 1.00 1.00 H new ATOM 0 HG3 GLU A 106 21.798 10.830 12.041 1.00 1.00 H new ATOM 461 N TRP A 107 17.932 8.649 14.338 1.00 1.00 N ATOM 462 CA TRP A 107 16.937 8.161 15.294 1.00 1.00 C ATOM 463 C TRP A 107 16.948 6.635 15.406 1.00 1.00 C ATOM 464 O TRP A 107 16.907 6.110 16.517 1.00 1.00 O ATOM 465 CB TRP A 107 15.540 8.705 14.947 1.00 1.00 C ATOM 466 CG TRP A 107 15.356 10.199 15.006 1.00 1.00 C ATOM 467 CD1 TRP A 107 16.282 11.108 15.401 1.00 1.00 C ATOM 468 CD2 TRP A 107 14.174 10.985 14.641 1.00 1.00 C ATOM 469 NE1 TRP A 107 15.765 12.383 15.309 1.00 1.00 N ATOM 470 CE2 TRP A 107 14.478 12.368 14.829 1.00 1.00 C ATOM 471 CE3 TRP A 107 12.877 10.677 14.176 1.00 1.00 C ATOM 472 CZ2 TRP A 107 13.563 13.387 14.550 1.00 1.00 C ATOM 473 CZ3 TRP A 107 11.930 11.696 13.933 1.00 1.00 C ATOM 474 CH2 TRP A 107 12.276 13.051 14.106 1.00 1.00 C ATOM 0 H TRP A 107 17.532 9.091 13.511 1.00 1.00 H new ATOM 0 HA TRP A 107 17.207 8.541 16.279 1.00 1.00 H new ATOM 0 HB2 TRP A 107 15.287 8.372 13.941 1.00 1.00 H new ATOM 0 HB3 TRP A 107 14.820 8.248 15.625 1.00 1.00 H new ATOM 0 HD1 TRP A 107 17.279 10.868 15.739 1.00 1.00 H new ATOM 0 HE1 TRP A 107 16.273 13.229 15.565 1.00 1.00 H new ATOM 0 HE3 TRP A 107 12.605 9.646 14.003 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 13.844 14.422 14.675 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 10.932 11.435 13.612 1.00 1.00 H new ATOM 0 HH2 TRP A 107 11.554 13.827 13.898 1.00 1.00 H new ATOM 485 N LYS A 108 17.077 5.901 14.288 1.00 1.00 N ATOM 486 CA LYS A 108 17.185 4.427 14.284 1.00 1.00 C ATOM 487 C LYS A 108 18.440 3.974 15.036 1.00 1.00 C ATOM 488 O LYS A 108 18.379 3.029 15.814 1.00 1.00 O ATOM 489 CB LYS A 108 17.168 3.877 12.839 1.00 1.00 C ATOM 490 CG LYS A 108 15.850 4.182 12.098 1.00 1.00 C ATOM 491 CD LYS A 108 15.872 3.774 10.609 1.00 1.00 C ATOM 492 CE LYS A 108 15.144 2.439 10.376 1.00 1.00 C ATOM 493 NZ LYS A 108 15.167 2.028 8.938 1.00 1.00 N ATOM 0 H LYS A 108 17.110 6.313 13.355 1.00 1.00 H new ATOM 0 HA LYS A 108 16.318 4.019 14.804 1.00 1.00 H new ATOM 0 HB2 LYS A 108 18.000 4.307 12.282 1.00 1.00 H new ATOM 0 HB3 LYS A 108 17.324 2.799 12.864 1.00 1.00 H new ATOM 0 HG2 LYS A 108 15.033 3.661 12.597 1.00 1.00 H new ATOM 0 HG3 LYS A 108 15.640 5.249 12.171 1.00 1.00 H new ATOM 0 HD2 LYS A 108 15.402 4.554 10.010 1.00 1.00 H new ATOM 0 HD3 LYS A 108 16.904 3.690 10.270 1.00 1.00 H new ATOM 0 HE2 LYS A 108 15.610 1.662 10.982 1.00 1.00 H new ATOM 0 HE3 LYS A 108 14.110 2.527 10.711 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 14.665 1.124 8.827 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 14.699 2.756 8.361 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 16.152 1.918 8.624 1.00 1.00 H new ATOM 507 N ALA A 109 19.544 4.704 14.881 1.00 1.00 N ATOM 508 CA ALA A 109 20.798 4.443 15.590 1.00 1.00 C ATOM 509 C ALA A 109 20.711 4.755 17.102 1.00 1.00 C ATOM 510 O ALA A 109 21.303 4.038 17.913 1.00 1.00 O ATOM 511 CB ALA A 109 21.899 5.272 14.922 1.00 1.00 C ATOM 0 H ALA A 109 19.594 5.505 14.251 1.00 1.00 H new ATOM 0 HA ALA A 109 21.022 3.378 15.524 1.00 1.00 H new ATOM 0 HB1 ALA A 109 22.846 5.096 15.431 1.00 1.00 H new ATOM 0 HB2 ALA A 109 21.990 4.980 13.876 1.00 1.00 H new ATOM 0 HB3 ALA A 109 21.645 6.330 14.983 1.00 1.00 H new ATOM 517 N LYS A 110 19.967 5.808 17.481 1.00 1.00 N ATOM 518 CA LYS A 110 19.937 6.354 18.856 1.00 1.00 C ATOM 519 C LYS A 110 18.757 5.901 19.736 1.00 1.00 C ATOM 520 O LYS A 110 18.863 5.992 20.960 1.00 1.00 O ATOM 521 CB LYS A 110 20.090 7.891 18.811 1.00 1.00 C ATOM 522 CG LYS A 110 21.530 8.267 18.413 1.00 1.00 C ATOM 523 CD LYS A 110 21.829 9.776 18.428 1.00 1.00 C ATOM 524 CE LYS A 110 21.336 10.502 17.165 1.00 1.00 C ATOM 525 NZ LYS A 110 21.766 11.932 17.158 1.00 1.00 N ATOM 0 H LYS A 110 19.360 6.313 16.835 1.00 1.00 H new ATOM 0 HA LYS A 110 20.793 5.915 19.368 1.00 1.00 H new ATOM 0 HB2 LYS A 110 19.384 8.314 18.096 1.00 1.00 H new ATOM 0 HB3 LYS A 110 19.850 8.317 19.785 1.00 1.00 H new ATOM 0 HG2 LYS A 110 22.222 7.767 19.091 1.00 1.00 H new ATOM 0 HG3 LYS A 110 21.728 7.881 17.413 1.00 1.00 H new ATOM 0 HD2 LYS A 110 21.360 10.224 19.304 1.00 1.00 H new ATOM 0 HD3 LYS A 110 22.904 9.926 18.530 1.00 1.00 H new ATOM 0 HE2 LYS A 110 21.724 9.999 16.279 1.00 1.00 H new ATOM 0 HE3 LYS A 110 20.249 10.447 17.112 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 21.907 12.247 16.177 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 21.033 12.517 17.607 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 22.658 12.029 17.685 1.00 1.00 H new ATOM 539 N TRP A 111 17.690 5.340 19.153 1.00 1.00 N ATOM 540 CA TRP A 111 16.535 4.766 19.880 1.00 1.00 C ATOM 541 C TRP A 111 16.122 3.353 19.423 1.00 1.00 C ATOM 542 O TRP A 111 15.304 2.713 20.086 1.00 1.00 O ATOM 543 CB TRP A 111 15.349 5.745 19.818 1.00 1.00 C ATOM 544 CG TRP A 111 15.552 6.977 20.654 1.00 1.00 C ATOM 545 CD1 TRP A 111 15.363 7.055 21.990 1.00 1.00 C ATOM 546 CD2 TRP A 111 16.065 8.283 20.256 1.00 1.00 C ATOM 547 NE1 TRP A 111 15.730 8.309 22.444 1.00 1.00 N ATOM 548 CE2 TRP A 111 16.184 9.106 21.416 1.00 1.00 C ATOM 549 CE3 TRP A 111 16.457 8.851 19.029 1.00 1.00 C ATOM 550 CZ2 TRP A 111 16.676 10.418 21.359 1.00 1.00 C ATOM 551 CZ3 TRP A 111 16.976 10.157 18.961 1.00 1.00 C ATOM 552 CH2 TRP A 111 17.077 10.947 20.120 1.00 1.00 C ATOM 0 H TRP A 111 17.597 5.268 18.140 1.00 1.00 H new ATOM 0 HA TRP A 111 16.857 4.632 20.913 1.00 1.00 H new ATOM 0 HB2 TRP A 111 15.184 6.040 18.782 1.00 1.00 H new ATOM 0 HB3 TRP A 111 14.446 5.233 20.151 1.00 1.00 H new ATOM 0 HD1 TRP A 111 14.982 6.257 22.611 1.00 1.00 H new ATOM 0 HE1 TRP A 111 15.672 8.606 23.418 1.00 1.00 H new ATOM 0 HE3 TRP A 111 16.357 8.273 18.122 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 16.746 11.015 22.256 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 17.299 10.556 18.011 1.00 1.00 H new ATOM 0 HH2 TRP A 111 17.461 11.955 20.058 1.00 1.00 H new ATOM 563 N GLY A 112 16.706 2.846 18.331 1.00 1.00 N ATOM 564 CA GLY A 112 16.465 1.506 17.783 1.00 1.00 C ATOM 565 C GLY A 112 15.540 1.539 16.558 1.00 1.00 C ATOM 566 O GLY A 112 14.494 2.189 16.603 1.00 1.00 O ATOM 0 H GLY A 112 17.384 3.377 17.785 1.00 1.00 H new ATOM 0 HA2 GLY A 112 17.416 1.052 17.506 1.00 1.00 H new ATOM 0 HA3 GLY A 112 16.023 0.874 18.553 1.00 1.00 H new ATOM 570 N PRO A 113 15.863 0.825 15.462 1.00 1.00 N ATOM 571 CA PRO A 113 15.070 0.867 14.230 1.00 1.00 C ATOM 572 C PRO A 113 13.635 0.355 14.416 1.00 1.00 C ATOM 573 O PRO A 113 12.708 0.916 13.837 1.00 1.00 O ATOM 574 CB PRO A 113 15.852 0.048 13.196 1.00 1.00 C ATOM 575 CG PRO A 113 16.829 -0.789 14.013 1.00 1.00 C ATOM 576 CD PRO A 113 17.064 0.028 15.273 1.00 1.00 C ATOM 0 HA PRO A 113 14.937 1.897 13.900 1.00 1.00 H new ATOM 0 HB2 PRO A 113 15.187 -0.584 12.608 1.00 1.00 H new ATOM 0 HB3 PRO A 113 16.378 0.696 12.495 1.00 1.00 H new ATOM 0 HG2 PRO A 113 16.414 -1.769 14.247 1.00 1.00 H new ATOM 0 HG3 PRO A 113 17.759 -0.958 13.470 1.00 1.00 H new ATOM 0 HD2 PRO A 113 17.241 -0.620 16.131 1.00 1.00 H new ATOM 0 HD3 PRO A 113 17.942 0.665 15.167 1.00 1.00 H new ATOM 584 N GLU A 114 13.428 -0.662 15.259 1.00 1.00 N ATOM 585 CA GLU A 114 12.102 -1.226 15.540 1.00 1.00 C ATOM 586 C GLU A 114 11.209 -0.229 16.292 1.00 1.00 C ATOM 587 O GLU A 114 10.024 -0.089 15.987 1.00 1.00 O ATOM 588 CB GLU A 114 12.243 -2.519 16.357 1.00 1.00 C ATOM 589 CG GLU A 114 12.899 -3.653 15.561 1.00 1.00 C ATOM 590 CD GLU A 114 12.953 -4.948 16.394 1.00 1.00 C ATOM 591 OE1 GLU A 114 13.943 -5.156 17.138 1.00 1.00 O ATOM 592 OE2 GLU A 114 12.009 -5.774 16.311 1.00 1.00 O ATOM 0 H GLU A 114 14.182 -1.121 15.770 1.00 1.00 H new ATOM 0 HA GLU A 114 11.626 -1.447 14.584 1.00 1.00 H new ATOM 0 HB2 GLU A 114 12.835 -2.317 17.250 1.00 1.00 H new ATOM 0 HB3 GLU A 114 11.258 -2.840 16.694 1.00 1.00 H new ATOM 0 HG2 GLU A 114 12.339 -3.829 14.643 1.00 1.00 H new ATOM 0 HG3 GLU A 114 13.908 -3.361 15.268 1.00 1.00 H new ATOM 599 N ALA A 115 11.796 0.509 17.239 1.00 1.00 N ATOM 600 CA ALA A 115 11.116 1.589 17.956 1.00 1.00 C ATOM 601 C ALA A 115 10.736 2.740 17.010 1.00 1.00 C ATOM 602 O ALA A 115 9.585 3.169 16.980 1.00 1.00 O ATOM 603 CB ALA A 115 12.024 2.078 19.089 1.00 1.00 C ATOM 0 H ALA A 115 12.764 0.372 17.531 1.00 1.00 H new ATOM 0 HA ALA A 115 10.185 1.210 18.376 1.00 1.00 H new ATOM 0 HB1 ALA A 115 11.528 2.883 19.631 1.00 1.00 H new ATOM 0 HB2 ALA A 115 12.230 1.254 19.772 1.00 1.00 H new ATOM 0 HB3 ALA A 115 12.961 2.445 18.671 1.00 1.00 H new ATOM 609 N VAL A 116 11.677 3.183 16.173 1.00 1.00 N ATOM 610 CA VAL A 116 11.433 4.251 15.194 1.00 1.00 C ATOM 611 C VAL A 116 10.387 3.850 14.148 1.00 1.00 C ATOM 612 O VAL A 116 9.507 4.647 13.834 1.00 1.00 O ATOM 613 CB VAL A 116 12.749 4.687 14.539 1.00 1.00 C ATOM 614 CG1 VAL A 116 12.542 5.746 13.452 1.00 1.00 C ATOM 615 CG2 VAL A 116 13.683 5.299 15.592 1.00 1.00 C ATOM 0 H VAL A 116 12.628 2.814 16.153 1.00 1.00 H new ATOM 0 HA VAL A 116 11.019 5.104 15.731 1.00 1.00 H new ATOM 0 HB VAL A 116 13.177 3.791 14.090 1.00 1.00 H new ATOM 0 HG11 VAL A 116 13.506 6.019 13.022 1.00 1.00 H new ATOM 0 HG12 VAL A 116 11.896 5.344 12.671 1.00 1.00 H new ATOM 0 HG13 VAL A 116 12.077 6.630 13.889 1.00 1.00 H new ATOM 0 HG21 VAL A 116 14.615 5.606 15.117 1.00 1.00 H new ATOM 0 HG22 VAL A 116 13.203 6.167 16.044 1.00 1.00 H new ATOM 0 HG23 VAL A 116 13.895 4.559 16.364 1.00 1.00 H new ATOM 625 N GLU A 117 10.392 2.614 13.646 1.00 1.00 N ATOM 626 CA GLU A 117 9.317 2.144 12.760 1.00 1.00 C ATOM 627 C GLU A 117 7.962 2.054 13.485 1.00 1.00 C ATOM 628 O GLU A 117 6.923 2.226 12.849 1.00 1.00 O ATOM 629 CB GLU A 117 9.668 0.782 12.138 1.00 1.00 C ATOM 630 CG GLU A 117 10.690 0.884 10.998 1.00 1.00 C ATOM 631 CD GLU A 117 10.161 1.746 9.836 1.00 1.00 C ATOM 632 OE1 GLU A 117 9.179 1.345 9.163 1.00 1.00 O ATOM 633 OE2 GLU A 117 10.717 2.844 9.599 1.00 1.00 O ATOM 0 H GLU A 117 11.119 1.924 13.833 1.00 1.00 H new ATOM 0 HA GLU A 117 9.223 2.885 11.966 1.00 1.00 H new ATOM 0 HB2 GLU A 117 10.063 0.126 12.914 1.00 1.00 H new ATOM 0 HB3 GLU A 117 8.757 0.317 11.761 1.00 1.00 H new ATOM 0 HG2 GLU A 117 11.617 1.314 11.377 1.00 1.00 H new ATOM 0 HG3 GLU A 117 10.928 -0.115 10.632 1.00 1.00 H new ATOM 640 N SER A 118 7.947 1.846 14.807 1.00 1.00 N ATOM 641 CA SER A 118 6.722 1.958 15.616 1.00 1.00 C ATOM 642 C SER A 118 6.215 3.414 15.718 1.00 1.00 C ATOM 643 O SER A 118 5.003 3.643 15.805 1.00 1.00 O ATOM 644 CB SER A 118 6.914 1.327 16.991 1.00 1.00 C ATOM 645 OG SER A 118 5.676 1.226 17.683 1.00 1.00 O ATOM 0 H SER A 118 8.777 1.597 15.346 1.00 1.00 H new ATOM 0 HA SER A 118 5.943 1.398 15.099 1.00 1.00 H new ATOM 0 HB2 SER A 118 7.356 0.336 16.882 1.00 1.00 H new ATOM 0 HB3 SER A 118 7.613 1.925 17.575 1.00 1.00 H new ATOM 0 HG SER A 118 5.825 0.817 18.561 1.00 1.00 H new ATOM 651 N TRP A 119 7.104 4.416 15.616 1.00 1.00 N ATOM 652 CA TRP A 119 6.723 5.833 15.495 1.00 1.00 C ATOM 653 C TRP A 119 6.127 6.178 14.112 1.00 1.00 C ATOM 654 O TRP A 119 5.530 7.247 13.961 1.00 1.00 O ATOM 655 CB TRP A 119 7.920 6.774 15.745 1.00 1.00 C ATOM 656 CG TRP A 119 8.781 6.588 16.965 1.00 1.00 C ATOM 657 CD1 TRP A 119 8.469 5.878 18.075 1.00 1.00 C ATOM 658 CD2 TRP A 119 10.109 7.158 17.221 1.00 1.00 C ATOM 659 NE1 TRP A 119 9.524 5.917 18.968 1.00 1.00 N ATOM 660 CE2 TRP A 119 10.565 6.681 18.488 1.00 1.00 C ATOM 661 CE3 TRP A 119 10.983 8.017 16.511 1.00 1.00 C ATOM 662 CZ2 TRP A 119 11.825 7.008 19.009 1.00 1.00 C ATOM 663 CZ3 TRP A 119 12.219 8.407 17.060 1.00 1.00 C ATOM 664 CH2 TRP A 119 12.650 7.892 18.294 1.00 1.00 C ATOM 0 H TRP A 119 8.113 4.265 15.615 1.00 1.00 H new ATOM 0 HA TRP A 119 5.961 5.985 16.260 1.00 1.00 H new ATOM 0 HB2 TRP A 119 8.572 6.707 14.874 1.00 1.00 H new ATOM 0 HB3 TRP A 119 7.532 7.792 15.774 1.00 1.00 H new ATOM 0 HD1 TRP A 119 7.536 5.359 18.238 1.00 1.00 H new ATOM 0 HE1 TRP A 119 9.531 5.440 19.869 1.00 1.00 H new ATOM 0 HE3 TRP A 119 10.697 8.378 15.534 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 12.156 6.586 19.946 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 12.843 9.110 16.527 1.00 1.00 H new ATOM 0 HH2 TRP A 119 13.613 8.175 18.692 1.00 1.00 H new ATOM 675 N ALA A 120 6.303 5.323 13.096 1.00 1.00 N ATOM 676 CA ALA A 120 5.873 5.608 11.726 1.00 1.00 C ATOM 677 C ALA A 120 4.339 5.705 11.565 1.00 1.00 C ATOM 678 O ALA A 120 3.577 4.953 12.182 1.00 1.00 O ATOM 679 CB ALA A 120 6.429 4.554 10.756 1.00 1.00 C ATOM 0 H ALA A 120 6.749 4.412 13.204 1.00 1.00 H new ATOM 0 HA ALA A 120 6.278 6.591 11.485 1.00 1.00 H new ATOM 0 HB1 ALA A 120 6.099 4.782 9.743 1.00 1.00 H new ATOM 0 HB2 ALA A 120 7.518 4.564 10.794 1.00 1.00 H new ATOM 0 HB3 ALA A 120 6.065 3.568 11.043 1.00 1.00 H new ATOM 685 N THR A 121 3.897 6.565 10.642 1.00 1.00 N ATOM 686 CA THR A 121 2.506 6.705 10.175 1.00 1.00 C ATOM 687 C THR A 121 2.461 6.910 8.666 1.00 1.00 C ATOM 688 O THR A 121 3.044 7.845 8.122 1.00 1.00 O ATOM 689 CB THR A 121 1.767 7.863 10.881 1.00 1.00 C ATOM 690 OG1 THR A 121 2.599 8.980 11.134 1.00 1.00 O ATOM 691 CG2 THR A 121 1.181 7.452 12.228 1.00 1.00 C ATOM 0 H THR A 121 4.527 7.216 10.175 1.00 1.00 H new ATOM 0 HA THR A 121 1.994 5.777 10.430 1.00 1.00 H new ATOM 0 HB THR A 121 0.976 8.130 10.180 1.00 1.00 H new ATOM 0 HG1 THR A 121 2.507 9.251 12.071 1.00 1.00 H new ATOM 0 HG21 THR A 121 0.673 8.304 12.679 1.00 1.00 H new ATOM 0 HG22 THR A 121 0.468 6.641 12.082 1.00 1.00 H new ATOM 0 HG23 THR A 121 1.982 7.117 12.886 1.00 1.00 H new ATOM 699 N LEU A 122 1.783 5.997 7.973 1.00 1.00 N ATOM 700 CA LEU A 122 1.575 6.037 6.525 1.00 1.00 C ATOM 701 C LEU A 122 0.518 7.095 6.167 1.00 1.00 C ATOM 702 O LEU A 122 -0.645 6.980 6.563 1.00 1.00 O ATOM 703 CB LEU A 122 1.148 4.627 6.072 1.00 1.00 C ATOM 704 CG LEU A 122 2.306 3.616 6.045 1.00 1.00 C ATOM 705 CD1 LEU A 122 1.766 2.189 5.955 1.00 1.00 C ATOM 706 CD2 LEU A 122 3.208 3.846 4.828 1.00 1.00 C ATOM 0 H LEU A 122 1.351 5.186 8.415 1.00 1.00 H new ATOM 0 HA LEU A 122 2.492 6.320 6.009 1.00 1.00 H new ATOM 0 HB2 LEU A 122 0.370 4.259 6.741 1.00 1.00 H new ATOM 0 HB3 LEU A 122 0.708 4.691 5.077 1.00 1.00 H new ATOM 0 HG LEU A 122 2.875 3.755 6.964 1.00 1.00 H new ATOM 0 HD11 LEU A 122 2.598 1.485 5.937 1.00 1.00 H new ATOM 0 HD12 LEU A 122 1.136 1.983 6.820 1.00 1.00 H new ATOM 0 HD13 LEU A 122 1.178 2.079 5.044 1.00 1.00 H new ATOM 0 HD21 LEU A 122 4.019 3.118 4.833 1.00 1.00 H new ATOM 0 HD22 LEU A 122 2.623 3.732 3.915 1.00 1.00 H new ATOM 0 HD23 LEU A 122 3.624 4.853 4.869 1.00 1.00 H new ATOM 718 N LEU A 123 0.923 8.135 5.429 1.00 1.00 N ATOM 719 CA LEU A 123 0.026 9.207 4.987 1.00 1.00 C ATOM 720 C LEU A 123 -0.820 8.781 3.767 1.00 1.00 C ATOM 721 O LEU A 123 -0.460 7.855 3.036 1.00 1.00 O ATOM 722 CB LEU A 123 0.848 10.476 4.676 1.00 1.00 C ATOM 723 CG LEU A 123 1.760 10.992 5.810 1.00 1.00 C ATOM 724 CD1 LEU A 123 2.301 12.368 5.433 1.00 1.00 C ATOM 725 CD2 LEU A 123 1.021 11.131 7.144 1.00 1.00 C ATOM 0 H LEU A 123 1.888 8.256 5.120 1.00 1.00 H new ATOM 0 HA LEU A 123 -0.673 9.424 5.795 1.00 1.00 H new ATOM 0 HB2 LEU A 123 1.468 10.277 3.802 1.00 1.00 H new ATOM 0 HB3 LEU A 123 0.157 11.273 4.402 1.00 1.00 H new ATOM 0 HG LEU A 123 2.559 10.260 5.933 1.00 1.00 H new ATOM 0 HD11 LEU A 123 2.946 12.737 6.231 1.00 1.00 H new ATOM 0 HD12 LEU A 123 2.874 12.293 4.509 1.00 1.00 H new ATOM 0 HD13 LEU A 123 1.470 13.059 5.290 1.00 1.00 H new ATOM 0 HD21 LEU A 123 1.710 11.497 7.905 1.00 1.00 H new ATOM 0 HD22 LEU A 123 0.197 11.835 7.032 1.00 1.00 H new ATOM 0 HD23 LEU A 123 0.630 10.160 7.446 1.00 1.00 H new