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 87 ASN : amide:sc= 1.94 K(o=2.2,f=-3!) USER MOD Set 1.2: A 89 HIS : no HE2:sc= 0.246 K(o=2.2,f=-2.9!) USER MOD Single : A 83 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 84 GLN : amide:sc= 1.08 K(o=1.1,f=0) USER MOD Single : A 85 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 THR OG1 : rot 156:sc= 1.18 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.363 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=-0.61) 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= 0.00809 USER MOD Single : A 105 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 LYS NZ :NH3+ -173:sc= 1.2 (180deg=1.16) USER MOD Single : A 110 LYS NZ :NH3+ -126:sc= 1.24 (180deg=0.168) USER MOD Single : A 118 SER OG : rot 73:sc= 1.14 USER MOD Single : A 121 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 82 4.071 8.186 1.573 1.00 1.00 N ATOM 58 CA VAL A 82 4.914 8.859 2.579 1.00 1.00 C ATOM 59 C VAL A 82 4.689 8.258 3.967 1.00 1.00 C ATOM 60 O VAL A 82 3.551 7.989 4.350 1.00 1.00 O ATOM 61 CB VAL A 82 4.586 10.367 2.616 1.00 1.00 C ATOM 62 CG1 VAL A 82 5.292 11.132 3.745 1.00 1.00 C ATOM 63 CG2 VAL A 82 4.984 11.031 1.291 1.00 1.00 C ATOM 0 HA VAL A 82 5.958 8.716 2.299 1.00 1.00 H new ATOM 0 HB VAL A 82 3.512 10.420 2.792 1.00 1.00 H new ATOM 0 HG11 VAL A 82 5.010 12.184 3.703 1.00 1.00 H new ATOM 0 HG12 VAL A 82 4.996 10.715 4.708 1.00 1.00 H new ATOM 0 HG13 VAL A 82 6.372 11.041 3.627 1.00 1.00 H new ATOM 0 HG21 VAL A 82 4.747 12.094 1.331 1.00 1.00 H new ATOM 0 HG22 VAL A 82 6.054 10.904 1.127 1.00 1.00 H new ATOM 0 HG23 VAL A 82 4.434 10.567 0.472 1.00 1.00 H new ATOM 73 N LYS A 83 5.767 8.132 4.749 1.00 1.00 N ATOM 74 CA LYS A 83 5.748 7.802 6.177 1.00 1.00 C ATOM 75 C LYS A 83 6.199 9.029 6.968 1.00 1.00 C ATOM 76 O LYS A 83 7.297 9.549 6.763 1.00 1.00 O ATOM 77 CB LYS A 83 6.668 6.609 6.492 1.00 1.00 C ATOM 78 CG LYS A 83 6.023 5.268 6.123 1.00 1.00 C ATOM 79 CD LYS A 83 6.965 4.098 6.463 1.00 1.00 C ATOM 80 CE LYS A 83 6.213 2.761 6.415 1.00 1.00 C ATOM 81 NZ LYS A 83 7.130 1.597 6.603 1.00 1.00 N ATOM 0 H LYS A 83 6.713 8.262 4.390 1.00 1.00 H new ATOM 0 HA LYS A 83 4.734 7.519 6.459 1.00 1.00 H new ATOM 0 HB2 LYS A 83 7.606 6.721 5.947 1.00 1.00 H new ATOM 0 HB3 LYS A 83 6.914 6.612 7.554 1.00 1.00 H new ATOM 0 HG2 LYS A 83 5.082 5.152 6.661 1.00 1.00 H new ATOM 0 HG3 LYS A 83 5.786 5.253 5.059 1.00 1.00 H new ATOM 0 HD2 LYS A 83 7.796 4.078 5.758 1.00 1.00 H new ATOM 0 HD3 LYS A 83 7.391 4.245 7.455 1.00 1.00 H new ATOM 0 HE2 LYS A 83 5.447 2.748 7.190 1.00 1.00 H new ATOM 0 HE3 LYS A 83 5.700 2.668 5.458 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 6.582 0.714 6.564 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 7.846 1.594 5.849 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 7.601 1.672 7.527 1.00 1.00 H new ATOM 95 N GLN A 84 5.326 9.503 7.845 1.00 1.00 N ATOM 96 CA GLN A 84 5.631 10.514 8.853 1.00 1.00 C ATOM 97 C GLN A 84 6.181 9.787 10.091 1.00 1.00 C ATOM 98 O GLN A 84 5.796 8.653 10.372 1.00 1.00 O ATOM 99 CB GLN A 84 4.341 11.294 9.159 1.00 1.00 C ATOM 100 CG GLN A 84 4.534 12.470 10.128 1.00 1.00 C ATOM 101 CD GLN A 84 3.220 13.210 10.368 1.00 1.00 C ATOM 102 OE1 GLN A 84 2.470 12.910 11.287 1.00 1.00 O ATOM 103 NE2 GLN A 84 2.872 14.197 9.569 1.00 1.00 N ATOM 0 H GLN A 84 4.357 9.187 7.878 1.00 1.00 H new ATOM 0 HA GLN A 84 6.380 11.229 8.512 1.00 1.00 H new ATOM 0 HB2 GLN A 84 3.927 11.672 8.224 1.00 1.00 H new ATOM 0 HB3 GLN A 84 3.605 10.608 9.579 1.00 1.00 H new ATOM 0 HG2 GLN A 84 4.926 12.102 11.076 1.00 1.00 H new ATOM 0 HG3 GLN A 84 5.274 13.160 9.723 1.00 1.00 H new ATOM 0 HE21 GLN A 84 3.480 14.466 8.796 1.00 1.00 H new ATOM 0 HE22 GLN A 84 1.994 14.693 9.723 1.00 1.00 H new ATOM 112 N TYR A 85 7.073 10.438 10.828 1.00 1.00 N ATOM 113 CA TYR A 85 7.640 9.952 12.089 1.00 1.00 C ATOM 114 C TYR A 85 7.674 11.106 13.093 1.00 1.00 C ATOM 115 O TYR A 85 7.874 12.257 12.696 1.00 1.00 O ATOM 116 CB TYR A 85 9.073 9.430 11.871 1.00 1.00 C ATOM 117 CG TYR A 85 9.243 8.220 10.968 1.00 1.00 C ATOM 118 CD1 TYR A 85 9.223 8.363 9.567 1.00 1.00 C ATOM 119 CD2 TYR A 85 9.513 6.960 11.534 1.00 1.00 C ATOM 120 CE1 TYR A 85 9.447 7.248 8.736 1.00 1.00 C ATOM 121 CE2 TYR A 85 9.764 5.844 10.710 1.00 1.00 C ATOM 122 CZ TYR A 85 9.715 5.985 9.304 1.00 1.00 C ATOM 123 OH TYR A 85 9.939 4.917 8.488 1.00 1.00 O ATOM 0 H TYR A 85 7.437 11.352 10.558 1.00 1.00 H new ATOM 0 HA TYR A 85 7.023 9.137 12.466 1.00 1.00 H new ATOM 0 HB2 TYR A 85 9.670 10.244 11.460 1.00 1.00 H new ATOM 0 HB3 TYR A 85 9.495 9.186 12.846 1.00 1.00 H new ATOM 0 HD1 TYR A 85 9.035 9.332 9.128 1.00 1.00 H new ATOM 0 HD2 TYR A 85 9.528 6.847 12.608 1.00 1.00 H new ATOM 0 HE1 TYR A 85 9.414 7.360 7.662 1.00 1.00 H new ATOM 0 HE2 TYR A 85 9.993 4.885 11.151 1.00 1.00 H new ATOM 0 HH TYR A 85 10.110 4.120 9.032 1.00 1.00 H new ATOM 133 N LYS A 86 7.553 10.798 14.386 1.00 1.00 N ATOM 134 CA LYS A 86 7.641 11.756 15.503 1.00 1.00 C ATOM 135 C LYS A 86 8.585 11.219 16.577 1.00 1.00 C ATOM 136 O LYS A 86 8.592 10.019 16.833 1.00 1.00 O ATOM 137 CB LYS A 86 6.226 12.005 16.056 1.00 1.00 C ATOM 138 CG LYS A 86 6.177 13.034 17.201 1.00 1.00 C ATOM 139 CD LYS A 86 4.728 13.350 17.604 1.00 1.00 C ATOM 140 CE LYS A 86 4.700 14.401 18.723 1.00 1.00 C ATOM 141 NZ LYS A 86 3.306 14.737 19.130 1.00 1.00 N ATOM 0 H LYS A 86 7.385 9.842 14.701 1.00 1.00 H new ATOM 0 HA LYS A 86 8.049 12.706 15.158 1.00 1.00 H new ATOM 0 HB2 LYS A 86 5.584 12.348 15.244 1.00 1.00 H new ATOM 0 HB3 LYS A 86 5.814 11.061 16.411 1.00 1.00 H new ATOM 0 HG2 LYS A 86 6.721 12.648 18.063 1.00 1.00 H new ATOM 0 HG3 LYS A 86 6.679 13.951 16.891 1.00 1.00 H new ATOM 0 HD2 LYS A 86 4.175 13.716 16.739 1.00 1.00 H new ATOM 0 HD3 LYS A 86 4.230 12.440 17.939 1.00 1.00 H new ATOM 0 HE2 LYS A 86 5.251 14.028 19.586 1.00 1.00 H new ATOM 0 HE3 LYS A 86 5.208 15.304 18.386 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 3.328 15.450 19.887 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 2.787 15.116 18.312 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 2.829 13.880 19.475 1.00 1.00 H new ATOM 155 N ASN A 87 9.342 12.105 17.226 1.00 1.00 N ATOM 156 CA ASN A 87 10.358 11.747 18.223 1.00 1.00 C ATOM 157 C ASN A 87 10.066 12.393 19.596 1.00 1.00 C ATOM 158 O ASN A 87 10.522 13.508 19.857 1.00 1.00 O ATOM 159 CB ASN A 87 11.748 12.104 17.672 1.00 1.00 C ATOM 160 CG ASN A 87 12.885 11.590 18.540 1.00 1.00 C ATOM 161 OD1 ASN A 87 12.705 11.055 19.627 1.00 1.00 O ATOM 162 ND2 ASN A 87 14.102 11.706 18.072 1.00 1.00 N ATOM 0 H ASN A 87 9.267 13.111 17.072 1.00 1.00 H new ATOM 0 HA ASN A 87 10.330 10.672 18.402 1.00 1.00 H new ATOM 0 HB2 ASN A 87 11.851 11.692 16.668 1.00 1.00 H new ATOM 0 HB3 ASN A 87 11.829 13.187 17.582 1.00 1.00 H new ATOM 0 HD21 ASN A 87 14.892 11.352 18.612 1.00 1.00 H new ATOM 0 HD22 ASN A 87 14.260 12.150 17.168 1.00 1.00 H new ATOM 169 N PRO A 88 9.336 11.705 20.498 1.00 1.00 N ATOM 170 CA PRO A 88 9.045 12.160 21.866 1.00 1.00 C ATOM 171 C PRO A 88 10.227 12.717 22.684 1.00 1.00 C ATOM 172 O PRO A 88 10.013 13.537 23.581 1.00 1.00 O ATOM 173 CB PRO A 88 8.426 10.946 22.563 1.00 1.00 C ATOM 174 CG PRO A 88 7.723 10.207 21.429 1.00 1.00 C ATOM 175 CD PRO A 88 8.636 10.450 20.232 1.00 1.00 C ATOM 0 HA PRO A 88 8.389 13.028 21.801 1.00 1.00 H new ATOM 0 HB2 PRO A 88 9.186 10.325 23.037 1.00 1.00 H new ATOM 0 HB3 PRO A 88 7.726 11.244 23.343 1.00 1.00 H new ATOM 0 HG2 PRO A 88 7.618 9.144 21.646 1.00 1.00 H new ATOM 0 HG3 PRO A 88 6.720 10.597 21.256 1.00 1.00 H new ATOM 0 HD2 PRO A 88 9.343 9.629 20.109 1.00 1.00 H new ATOM 0 HD3 PRO A 88 8.059 10.515 19.310 1.00 1.00 H new ATOM 183 N HIS A 89 11.472 12.304 22.387 1.00 1.00 N ATOM 184 CA HIS A 89 12.687 12.774 23.085 1.00 1.00 C ATOM 185 C HIS A 89 12.996 14.263 22.856 1.00 1.00 C ATOM 186 O HIS A 89 13.609 14.895 23.719 1.00 1.00 O ATOM 187 CB HIS A 89 13.891 11.905 22.681 1.00 1.00 C ATOM 188 CG HIS A 89 13.651 10.434 22.904 1.00 1.00 C ATOM 189 ND1 HIS A 89 13.277 9.519 21.937 1.00 1.00 N ATOM 190 CD2 HIS A 89 13.702 9.783 24.105 1.00 1.00 C ATOM 191 CE1 HIS A 89 13.104 8.324 22.545 1.00 1.00 C ATOM 192 NE2 HIS A 89 13.360 8.466 23.863 1.00 1.00 N ATOM 0 H HIS A 89 11.667 11.628 21.649 1.00 1.00 H new ATOM 0 HA HIS A 89 12.492 12.671 24.152 1.00 1.00 H new ATOM 0 HB2 HIS A 89 14.120 12.076 21.629 1.00 1.00 H new ATOM 0 HB3 HIS A 89 14.766 12.216 23.252 1.00 1.00 H new ATOM 0 HD1 HIS A 89 13.154 9.711 20.943 1.00 1.00 H new ATOM 0 HD2 HIS A 89 13.960 10.215 25.060 1.00 1.00 H new ATOM 0 HE1 HIS A 89 12.809 7.407 22.057 1.00 1.00 H new ATOM 201 N THR A 90 12.565 14.823 21.719 1.00 1.00 N ATOM 202 CA THR A 90 12.827 16.223 21.315 1.00 1.00 C ATOM 203 C THR A 90 11.570 16.994 20.890 1.00 1.00 C ATOM 204 O THR A 90 11.586 18.227 20.847 1.00 1.00 O ATOM 205 CB THR A 90 13.829 16.263 20.148 1.00 1.00 C ATOM 206 OG1 THR A 90 13.259 15.663 19.014 1.00 1.00 O ATOM 207 CG2 THR A 90 15.117 15.498 20.450 1.00 1.00 C ATOM 0 H THR A 90 12.011 14.309 21.034 1.00 1.00 H new ATOM 0 HA THR A 90 13.229 16.709 22.204 1.00 1.00 H new ATOM 0 HB THR A 90 14.065 17.314 19.985 1.00 1.00 H new ATOM 0 HG1 THR A 90 13.698 16.005 18.207 1.00 1.00 H new ATOM 0 HG21 THR A 90 15.787 15.560 19.592 1.00 1.00 H new ATOM 0 HG22 THR A 90 15.603 15.934 21.322 1.00 1.00 H new ATOM 0 HG23 THR A 90 14.881 14.453 20.651 1.00 1.00 H new ATOM 215 N GLY A 91 10.477 16.287 20.576 1.00 1.00 N ATOM 216 CA GLY A 91 9.242 16.849 20.017 1.00 1.00 C ATOM 217 C GLY A 91 9.246 16.954 18.481 1.00 1.00 C ATOM 218 O GLY A 91 8.267 17.422 17.899 1.00 1.00 O ATOM 0 H GLY A 91 10.427 15.277 20.708 1.00 1.00 H new ATOM 0 HA2 GLY A 91 8.400 16.231 20.327 1.00 1.00 H new ATOM 0 HA3 GLY A 91 9.082 17.841 20.439 1.00 1.00 H new ATOM 222 N GLU A 92 10.332 16.537 17.815 1.00 1.00 N ATOM 223 CA GLU A 92 10.477 16.579 16.355 1.00 1.00 C ATOM 224 C GLU A 92 9.487 15.713 15.575 1.00 1.00 C ATOM 225 O GLU A 92 9.055 14.657 16.031 1.00 1.00 O ATOM 226 CB GLU A 92 11.886 16.120 15.958 1.00 1.00 C ATOM 227 CG GLU A 92 12.797 17.318 15.757 1.00 1.00 C ATOM 228 CD GLU A 92 14.282 16.923 15.824 1.00 1.00 C ATOM 229 OE1 GLU A 92 14.740 16.484 16.908 1.00 1.00 O ATOM 230 OE2 GLU A 92 15.006 17.073 14.808 1.00 1.00 O ATOM 0 H GLU A 92 11.151 16.153 18.287 1.00 1.00 H new ATOM 0 HA GLU A 92 10.277 17.618 16.093 1.00 1.00 H new ATOM 0 HB2 GLU A 92 12.295 15.470 16.732 1.00 1.00 H new ATOM 0 HB3 GLU A 92 11.839 15.533 15.041 1.00 1.00 H new ATOM 0 HG2 GLU A 92 12.586 17.777 14.791 1.00 1.00 H new ATOM 0 HG3 GLU A 92 12.585 18.068 16.519 1.00 1.00 H new ATOM 237 N VAL A 93 9.247 16.120 14.325 1.00 1.00 N ATOM 238 CA VAL A 93 8.496 15.400 13.297 1.00 1.00 C ATOM 239 C VAL A 93 9.241 15.496 11.961 1.00 1.00 C ATOM 240 O VAL A 93 9.774 16.556 11.614 1.00 1.00 O ATOM 241 CB VAL A 93 7.096 16.020 13.144 1.00 1.00 C ATOM 242 CG1 VAL A 93 6.202 15.240 12.171 1.00 1.00 C ATOM 243 CG2 VAL A 93 6.373 16.136 14.487 1.00 1.00 C ATOM 0 H VAL A 93 9.594 17.017 13.985 1.00 1.00 H new ATOM 0 HA VAL A 93 8.398 14.355 13.590 1.00 1.00 H new ATOM 0 HB VAL A 93 7.269 17.015 12.735 1.00 1.00 H new ATOM 0 HG11 VAL A 93 5.228 15.724 12.104 1.00 1.00 H new ATOM 0 HG12 VAL A 93 6.667 15.221 11.185 1.00 1.00 H new ATOM 0 HG13 VAL A 93 6.076 14.219 12.532 1.00 1.00 H new ATOM 0 HG21 VAL A 93 5.389 16.579 14.333 1.00 1.00 H new ATOM 0 HG22 VAL A 93 6.261 15.145 14.927 1.00 1.00 H new ATOM 0 HG23 VAL A 93 6.954 16.767 15.159 1.00 1.00 H new ATOM 253 N ILE A 94 9.243 14.405 11.194 1.00 1.00 N ATOM 254 CA ILE A 94 9.806 14.303 9.838 1.00 1.00 C ATOM 255 C ILE A 94 8.898 13.463 8.938 1.00 1.00 C ATOM 256 O ILE A 94 8.061 12.696 9.411 1.00 1.00 O ATOM 257 CB ILE A 94 11.243 13.722 9.845 1.00 1.00 C ATOM 258 CG1 ILE A 94 11.290 12.310 10.474 1.00 1.00 C ATOM 259 CG2 ILE A 94 12.222 14.701 10.510 1.00 1.00 C ATOM 260 CD1 ILE A 94 12.665 11.635 10.451 1.00 1.00 C ATOM 0 H ILE A 94 8.835 13.526 11.511 1.00 1.00 H new ATOM 0 HA ILE A 94 9.864 15.315 9.438 1.00 1.00 H new ATOM 0 HB ILE A 94 11.564 13.599 8.811 1.00 1.00 H new ATOM 0 HG12 ILE A 94 10.953 12.378 11.508 1.00 1.00 H new ATOM 0 HG13 ILE A 94 10.580 11.671 9.949 1.00 1.00 H new ATOM 0 HG21 ILE A 94 13.225 14.273 10.504 1.00 1.00 H new ATOM 0 HG22 ILE A 94 12.226 15.642 9.960 1.00 1.00 H new ATOM 0 HG23 ILE A 94 11.911 14.884 11.539 1.00 1.00 H new ATOM 0 HD11 ILE A 94 12.595 10.651 10.914 1.00 1.00 H new ATOM 0 HD12 ILE A 94 13.000 11.528 9.419 1.00 1.00 H new ATOM 0 HD13 ILE A 94 13.379 12.246 11.003 1.00 1.00 H new ATOM 272 N GLU A 95 9.109 13.574 7.633 1.00 1.00 N ATOM 273 CA GLU A 95 8.409 12.830 6.576 1.00 1.00 C ATOM 274 C GLU A 95 9.375 12.400 5.461 1.00 1.00 C ATOM 275 O GLU A 95 10.235 13.169 5.027 1.00 1.00 O ATOM 276 CB GLU A 95 7.292 13.704 5.980 1.00 1.00 C ATOM 277 CG GLU A 95 6.063 13.777 6.892 1.00 1.00 C ATOM 278 CD GLU A 95 5.012 14.814 6.448 1.00 1.00 C ATOM 279 OE1 GLU A 95 4.955 15.202 5.255 1.00 1.00 O ATOM 280 OE2 GLU A 95 4.216 15.241 7.322 1.00 1.00 O ATOM 0 H GLU A 95 9.807 14.216 7.257 1.00 1.00 H new ATOM 0 HA GLU A 95 7.981 11.932 7.021 1.00 1.00 H new ATOM 0 HB2 GLU A 95 7.674 14.710 5.807 1.00 1.00 H new ATOM 0 HB3 GLU A 95 6.999 13.303 5.010 1.00 1.00 H new ATOM 0 HG2 GLU A 95 5.594 12.794 6.931 1.00 1.00 H new ATOM 0 HG3 GLU A 95 6.389 14.016 7.904 1.00 1.00 H new ATOM 287 N THR A 96 9.216 11.160 4.988 1.00 1.00 N ATOM 288 CA THR A 96 10.001 10.561 3.891 1.00 1.00 C ATOM 289 C THR A 96 9.180 9.505 3.140 1.00 1.00 C ATOM 290 O THR A 96 8.235 8.945 3.688 1.00 1.00 O ATOM 291 CB THR A 96 11.324 9.982 4.434 1.00 1.00 C ATOM 292 OG1 THR A 96 11.960 9.210 3.435 1.00 1.00 O ATOM 293 CG2 THR A 96 11.170 9.073 5.656 1.00 1.00 C ATOM 0 H THR A 96 8.517 10.521 5.366 1.00 1.00 H new ATOM 0 HA THR A 96 10.250 11.342 3.172 1.00 1.00 H new ATOM 0 HB THR A 96 11.904 10.855 4.731 1.00 1.00 H new ATOM 0 HG1 THR A 96 12.800 8.847 3.787 1.00 1.00 H new ATOM 0 HG21 THR A 96 12.151 8.713 5.968 1.00 1.00 H new ATOM 0 HG22 THR A 96 10.714 9.634 6.472 1.00 1.00 H new ATOM 0 HG23 THR A 96 10.536 8.224 5.400 1.00 1.00 H new ATOM 301 N LYS A 97 9.537 9.196 1.886 1.00 1.00 N ATOM 302 CA LYS A 97 8.965 8.072 1.109 1.00 1.00 C ATOM 303 C LYS A 97 9.639 6.715 1.405 1.00 1.00 C ATOM 304 O LYS A 97 9.200 5.692 0.881 1.00 1.00 O ATOM 305 CB LYS A 97 9.024 8.403 -0.395 1.00 1.00 C ATOM 306 CG LYS A 97 8.086 9.565 -0.755 1.00 1.00 C ATOM 307 CD LYS A 97 8.109 9.855 -2.262 1.00 1.00 C ATOM 308 CE LYS A 97 7.175 11.028 -2.595 1.00 1.00 C ATOM 309 NZ LYS A 97 7.193 11.355 -4.048 1.00 1.00 N ATOM 0 H LYS A 97 10.241 9.723 1.369 1.00 1.00 H new ATOM 0 HA LYS A 97 7.927 7.958 1.422 1.00 1.00 H new ATOM 0 HB2 LYS A 97 10.046 8.661 -0.672 1.00 1.00 H new ATOM 0 HB3 LYS A 97 8.750 7.521 -0.973 1.00 1.00 H new ATOM 0 HG2 LYS A 97 7.069 9.324 -0.445 1.00 1.00 H new ATOM 0 HG3 LYS A 97 8.383 10.459 -0.206 1.00 1.00 H new ATOM 0 HD2 LYS A 97 9.125 10.090 -2.578 1.00 1.00 H new ATOM 0 HD3 LYS A 97 7.800 8.968 -2.814 1.00 1.00 H new ATOM 0 HE2 LYS A 97 6.158 10.780 -2.291 1.00 1.00 H new ATOM 0 HE3 LYS A 97 7.475 11.905 -2.021 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 6.550 12.152 -4.233 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 8.158 11.616 -4.333 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 6.883 10.526 -4.594 1.00 1.00 H new ATOM 323 N GLY A 98 10.694 6.700 2.228 1.00 1.00 N ATOM 324 CA GLY A 98 11.420 5.486 2.655 1.00 1.00 C ATOM 325 C GLY A 98 12.885 5.419 2.202 1.00 1.00 C ATOM 326 O GLY A 98 13.560 4.420 2.476 1.00 1.00 O ATOM 0 H GLY A 98 11.082 7.554 2.630 1.00 1.00 H new ATOM 0 HA2 GLY A 98 11.388 5.424 3.743 1.00 1.00 H new ATOM 0 HA3 GLY A 98 10.895 4.612 2.270 1.00 1.00 H new ATOM 330 N GLY A 99 13.390 6.450 1.511 1.00 1.00 N ATOM 331 CA GLY A 99 14.795 6.559 1.088 1.00 1.00 C ATOM 332 C GLY A 99 15.767 6.863 2.238 1.00 1.00 C ATOM 333 O GLY A 99 15.367 7.015 3.395 1.00 1.00 O ATOM 0 H GLY A 99 12.823 7.248 1.224 1.00 1.00 H new ATOM 0 HA2 GLY A 99 15.094 5.627 0.609 1.00 1.00 H new ATOM 0 HA3 GLY A 99 14.879 7.344 0.337 1.00 1.00 H new ATOM 337 N ASN A 100 17.063 6.956 1.917 1.00 1.00 N ATOM 338 CA ASN A 100 18.142 7.264 2.868 1.00 1.00 C ATOM 339 C ASN A 100 18.049 8.712 3.409 1.00 1.00 C ATOM 340 O ASN A 100 18.708 9.624 2.906 1.00 1.00 O ATOM 341 CB ASN A 100 19.494 6.951 2.190 1.00 1.00 C ATOM 342 CG ASN A 100 20.686 7.138 3.121 1.00 1.00 C ATOM 343 OD1 ASN A 100 20.580 7.117 4.339 1.00 1.00 O ATOM 344 ND2 ASN A 100 21.868 7.320 2.573 1.00 1.00 N ATOM 0 H ASN A 100 17.401 6.816 0.965 1.00 1.00 H new ATOM 0 HA ASN A 100 18.044 6.635 3.753 1.00 1.00 H new ATOM 0 HB2 ASN A 100 19.482 5.924 1.826 1.00 1.00 H new ATOM 0 HB3 ASN A 100 19.615 7.596 1.320 1.00 1.00 H new ATOM 0 HD21 ASN A 100 22.691 7.443 3.164 1.00 1.00 H new ATOM 0 HD22 ASN A 100 21.962 7.338 1.558 1.00 1.00 H new ATOM 351 N HIS A 101 17.226 8.917 4.446 1.00 1.00 N ATOM 352 CA HIS A 101 16.958 10.218 5.080 1.00 1.00 C ATOM 353 C HIS A 101 17.726 10.322 6.403 1.00 1.00 C ATOM 354 O HIS A 101 17.238 9.858 7.433 1.00 1.00 O ATOM 355 CB HIS A 101 15.426 10.375 5.231 1.00 1.00 C ATOM 356 CG HIS A 101 15.008 11.771 5.631 1.00 1.00 C ATOM 357 ND1 HIS A 101 14.861 12.247 6.923 1.00 1.00 N ATOM 358 CD2 HIS A 101 14.748 12.807 4.778 1.00 1.00 C ATOM 359 CE1 HIS A 101 14.566 13.564 6.859 1.00 1.00 C ATOM 360 NE2 HIS A 101 14.483 13.920 5.560 1.00 1.00 N ATOM 0 H HIS A 101 16.709 8.154 4.884 1.00 1.00 H new ATOM 0 HA HIS A 101 17.314 11.046 4.466 1.00 1.00 H new ATOM 0 HB2 HIS A 101 14.946 10.115 4.288 1.00 1.00 H new ATOM 0 HB3 HIS A 101 15.066 9.667 5.978 1.00 1.00 H new ATOM 0 HD2 HIS A 101 14.749 12.766 3.699 1.00 1.00 H new ATOM 0 HE1 HIS A 101 14.421 14.221 7.704 1.00 1.00 H new ATOM 0 HE2 HIS A 101 14.262 14.853 5.212 1.00 1.00 H new ATOM 369 N LYS A 102 18.928 10.907 6.390 1.00 1.00 N ATOM 370 CA LYS A 102 19.920 10.926 7.501 1.00 1.00 C ATOM 371 C LYS A 102 19.341 11.149 8.906 1.00 1.00 C ATOM 372 O LYS A 102 19.695 10.418 9.824 1.00 1.00 O ATOM 373 CB LYS A 102 21.003 11.966 7.141 1.00 1.00 C ATOM 374 CG LYS A 102 22.163 12.118 8.143 1.00 1.00 C ATOM 375 CD LYS A 102 23.026 10.856 8.298 1.00 1.00 C ATOM 376 CE LYS A 102 24.243 11.167 9.186 1.00 1.00 C ATOM 377 NZ LYS A 102 25.175 10.009 9.285 1.00 1.00 N ATOM 0 H LYS A 102 19.265 11.409 5.568 1.00 1.00 H new ATOM 0 HA LYS A 102 20.344 9.925 7.581 1.00 1.00 H new ATOM 0 HB2 LYS A 102 21.422 11.702 6.170 1.00 1.00 H new ATOM 0 HB3 LYS A 102 20.521 12.937 7.026 1.00 1.00 H new ATOM 0 HG2 LYS A 102 22.799 12.943 7.824 1.00 1.00 H new ATOM 0 HG3 LYS A 102 21.755 12.388 9.117 1.00 1.00 H new ATOM 0 HD2 LYS A 102 22.437 10.053 8.740 1.00 1.00 H new ATOM 0 HD3 LYS A 102 23.357 10.507 7.320 1.00 1.00 H new ATOM 0 HE2 LYS A 102 24.776 12.027 8.781 1.00 1.00 H new ATOM 0 HE3 LYS A 102 23.902 11.444 10.184 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 25.980 10.262 9.892 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 24.675 9.195 9.695 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 25.522 9.760 8.337 1.00 1.00 H new ATOM 391 N THR A 103 18.391 12.070 9.067 1.00 1.00 N ATOM 392 CA THR A 103 17.707 12.343 10.355 1.00 1.00 C ATOM 393 C THR A 103 16.984 11.115 10.922 1.00 1.00 C ATOM 394 O THR A 103 17.053 10.854 12.118 1.00 1.00 O ATOM 395 CB THR A 103 16.692 13.495 10.193 1.00 1.00 C ATOM 396 OG1 THR A 103 17.220 14.531 9.386 1.00 1.00 O ATOM 397 CG2 THR A 103 16.233 14.107 11.516 1.00 1.00 C ATOM 0 H THR A 103 18.062 12.661 8.304 1.00 1.00 H new ATOM 0 HA THR A 103 18.489 12.622 11.061 1.00 1.00 H new ATOM 0 HB THR A 103 15.825 13.036 9.717 1.00 1.00 H new ATOM 0 HG1 THR A 103 16.557 15.247 9.298 1.00 1.00 H new ATOM 0 HG21 THR A 103 15.522 14.909 11.319 1.00 1.00 H new ATOM 0 HG22 THR A 103 15.755 13.340 12.125 1.00 1.00 H new ATOM 0 HG23 THR A 103 17.094 14.509 12.049 1.00 1.00 H new ATOM 405 N LEU A 104 16.342 10.310 10.061 1.00 1.00 N ATOM 406 CA LEU A 104 15.677 9.065 10.461 1.00 1.00 C ATOM 407 C LEU A 104 16.725 8.021 10.853 1.00 1.00 C ATOM 408 O LEU A 104 16.602 7.393 11.896 1.00 1.00 O ATOM 409 CB LEU A 104 14.792 8.572 9.292 1.00 1.00 C ATOM 410 CG LEU A 104 13.982 7.298 9.592 1.00 1.00 C ATOM 411 CD1 LEU A 104 12.945 7.516 10.689 1.00 1.00 C ATOM 412 CD2 LEU A 104 13.240 6.837 8.341 1.00 1.00 C ATOM 0 H LEU A 104 16.271 10.508 9.063 1.00 1.00 H new ATOM 0 HA LEU A 104 15.041 9.236 11.329 1.00 1.00 H new ATOM 0 HB2 LEU A 104 14.101 9.369 9.016 1.00 1.00 H new ATOM 0 HB3 LEU A 104 15.428 8.387 8.426 1.00 1.00 H new ATOM 0 HG LEU A 104 14.700 6.548 9.924 1.00 1.00 H new ATOM 0 HD11 LEU A 104 12.400 6.588 10.864 1.00 1.00 H new ATOM 0 HD12 LEU A 104 13.446 7.821 11.608 1.00 1.00 H new ATOM 0 HD13 LEU A 104 12.247 8.294 10.380 1.00 1.00 H new ATOM 0 HD21 LEU A 104 12.671 5.935 8.567 1.00 1.00 H new ATOM 0 HD22 LEU A 104 12.560 7.622 8.011 1.00 1.00 H new ATOM 0 HD23 LEU A 104 13.959 6.624 7.550 1.00 1.00 H new ATOM 424 N LYS A 105 17.795 7.875 10.058 1.00 1.00 N ATOM 425 CA LYS A 105 18.913 6.964 10.359 1.00 1.00 C ATOM 426 C LYS A 105 19.542 7.255 11.716 1.00 1.00 C ATOM 427 O LYS A 105 19.764 6.336 12.497 1.00 1.00 O ATOM 428 CB LYS A 105 19.961 7.062 9.241 1.00 1.00 C ATOM 429 CG LYS A 105 20.854 5.815 9.180 1.00 1.00 C ATOM 430 CD LYS A 105 21.872 5.922 8.032 1.00 1.00 C ATOM 431 CE LYS A 105 22.861 4.745 7.990 1.00 1.00 C ATOM 432 NZ LYS A 105 22.221 3.469 7.548 1.00 1.00 N ATOM 0 H LYS A 105 17.911 8.387 9.184 1.00 1.00 H new ATOM 0 HA LYS A 105 18.521 5.948 10.408 1.00 1.00 H new ATOM 0 HB2 LYS A 105 19.458 7.195 8.283 1.00 1.00 H new ATOM 0 HB3 LYS A 105 20.581 7.944 9.401 1.00 1.00 H new ATOM 0 HG2 LYS A 105 21.380 5.693 10.127 1.00 1.00 H new ATOM 0 HG3 LYS A 105 20.237 4.927 9.042 1.00 1.00 H new ATOM 0 HD2 LYS A 105 21.337 5.973 7.084 1.00 1.00 H new ATOM 0 HD3 LYS A 105 22.429 6.853 8.134 1.00 1.00 H new ATOM 0 HE2 LYS A 105 23.681 4.989 7.314 1.00 1.00 H new ATOM 0 HE3 LYS A 105 23.295 4.605 8.980 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 22.932 2.710 7.538 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 21.456 3.218 8.206 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 21.830 3.590 6.592 1.00 1.00 H new ATOM 446 N GLU A 106 19.749 8.536 12.022 1.00 1.00 N ATOM 447 CA GLU A 106 20.199 8.966 13.342 1.00 1.00 C ATOM 448 C GLU A 106 19.247 8.511 14.443 1.00 1.00 C ATOM 449 O GLU A 106 19.683 7.940 15.435 1.00 1.00 O ATOM 450 CB GLU A 106 20.378 10.489 13.399 1.00 1.00 C ATOM 451 CG GLU A 106 21.759 10.902 12.897 1.00 1.00 C ATOM 452 CD GLU A 106 21.970 12.420 13.054 1.00 1.00 C ATOM 453 OE1 GLU A 106 22.241 12.871 14.196 1.00 1.00 O ATOM 454 OE2 GLU A 106 21.868 13.164 12.051 1.00 1.00 O ATOM 0 H GLU A 106 19.609 9.301 11.362 1.00 1.00 H new ATOM 0 HA GLU A 106 21.166 8.493 13.514 1.00 1.00 H new ATOM 0 HB2 GLU A 106 19.609 10.971 12.795 1.00 1.00 H new ATOM 0 HB3 GLU A 106 20.242 10.836 14.423 1.00 1.00 H new ATOM 0 HG2 GLU A 106 22.528 10.365 13.452 1.00 1.00 H new ATOM 0 HG3 GLU A 106 21.868 10.622 11.849 1.00 1.00 H new ATOM 461 N TRP A 107 17.939 8.694 14.262 1.00 1.00 N ATOM 462 CA TRP A 107 16.939 8.250 15.241 1.00 1.00 C ATOM 463 C TRP A 107 16.958 6.723 15.430 1.00 1.00 C ATOM 464 O TRP A 107 16.924 6.254 16.565 1.00 1.00 O ATOM 465 CB TRP A 107 15.539 8.766 14.860 1.00 1.00 C ATOM 466 CG TRP A 107 15.337 10.259 14.840 1.00 1.00 C ATOM 467 CD1 TRP A 107 16.276 11.203 15.084 1.00 1.00 C ATOM 468 CD2 TRP A 107 14.115 11.003 14.527 1.00 1.00 C ATOM 469 NE1 TRP A 107 15.727 12.463 14.961 1.00 1.00 N ATOM 470 CE2 TRP A 107 14.402 12.397 14.605 1.00 1.00 C ATOM 471 CE3 TRP A 107 12.788 10.648 14.192 1.00 1.00 C ATOM 472 CZ2 TRP A 107 13.446 13.383 14.351 1.00 1.00 C ATOM 473 CZ3 TRP A 107 11.804 11.634 13.963 1.00 1.00 C ATOM 474 CH2 TRP A 107 12.133 13.002 14.034 1.00 1.00 C ATOM 0 H TRP A 107 17.542 9.150 13.441 1.00 1.00 H new ATOM 0 HA TRP A 107 17.202 8.683 16.206 1.00 1.00 H new ATOM 0 HB2 TRP A 107 15.294 8.379 13.871 1.00 1.00 H new ATOM 0 HB3 TRP A 107 14.820 8.337 15.558 1.00 1.00 H new ATOM 0 HD1 TRP A 107 17.306 10.999 15.338 1.00 1.00 H new ATOM 0 HE1 TRP A 107 16.239 13.332 15.115 1.00 1.00 H new ATOM 0 HE3 TRP A 107 12.523 9.604 14.110 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 13.714 14.428 14.398 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 10.792 11.337 13.732 1.00 1.00 H new ATOM 0 HH2 TRP A 107 11.380 13.753 13.846 1.00 1.00 H new ATOM 485 N LYS A 108 17.084 5.939 14.347 1.00 1.00 N ATOM 486 CA LYS A 108 17.192 4.465 14.402 1.00 1.00 C ATOM 487 C LYS A 108 18.440 4.040 15.184 1.00 1.00 C ATOM 488 O LYS A 108 18.366 3.146 16.021 1.00 1.00 O ATOM 489 CB LYS A 108 17.185 3.855 12.981 1.00 1.00 C ATOM 490 CG LYS A 108 15.868 4.121 12.229 1.00 1.00 C ATOM 491 CD LYS A 108 15.850 3.507 10.813 1.00 1.00 C ATOM 492 CE LYS A 108 14.940 2.272 10.795 1.00 1.00 C ATOM 493 NZ LYS A 108 14.935 1.567 9.478 1.00 1.00 N ATOM 0 H LYS A 108 17.114 6.311 13.398 1.00 1.00 H new ATOM 0 HA LYS A 108 16.320 4.080 14.930 1.00 1.00 H new ATOM 0 HB2 LYS A 108 18.016 4.268 12.408 1.00 1.00 H new ATOM 0 HB3 LYS A 108 17.349 2.780 13.050 1.00 1.00 H new ATOM 0 HG2 LYS A 108 15.037 3.715 12.806 1.00 1.00 H new ATOM 0 HG3 LYS A 108 15.709 5.197 12.155 1.00 1.00 H new ATOM 0 HD2 LYS A 108 15.494 4.243 10.092 1.00 1.00 H new ATOM 0 HD3 LYS A 108 16.861 3.230 10.514 1.00 1.00 H new ATOM 0 HE2 LYS A 108 15.264 1.578 11.571 1.00 1.00 H new ATOM 0 HE3 LYS A 108 13.922 2.574 11.042 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 14.216 0.815 9.489 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 14.714 2.246 8.722 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 15.871 1.148 9.305 1.00 1.00 H new ATOM 507 N ALA A 109 19.559 4.733 14.976 1.00 1.00 N ATOM 508 CA ALA A 109 20.813 4.481 15.692 1.00 1.00 C ATOM 509 C ALA A 109 20.738 4.875 17.186 1.00 1.00 C ATOM 510 O ALA A 109 21.278 4.166 18.041 1.00 1.00 O ATOM 511 CB ALA A 109 21.928 5.246 14.969 1.00 1.00 C ATOM 0 H ALA A 109 19.623 5.493 14.299 1.00 1.00 H new ATOM 0 HA ALA A 109 21.018 3.410 15.685 1.00 1.00 H new ATOM 0 HB1 ALA A 109 22.876 5.077 15.480 1.00 1.00 H new ATOM 0 HB2 ALA A 109 22.003 4.894 13.940 1.00 1.00 H new ATOM 0 HB3 ALA A 109 21.699 6.312 14.972 1.00 1.00 H new ATOM 517 N LYS A 110 20.062 5.990 17.496 1.00 1.00 N ATOM 518 CA LYS A 110 19.973 6.573 18.852 1.00 1.00 C ATOM 519 C LYS A 110 18.924 5.914 19.761 1.00 1.00 C ATOM 520 O LYS A 110 19.158 5.814 20.967 1.00 1.00 O ATOM 521 CB LYS A 110 19.703 8.084 18.740 1.00 1.00 C ATOM 522 CG LYS A 110 20.924 8.855 18.201 1.00 1.00 C ATOM 523 CD LYS A 110 20.567 10.315 17.881 1.00 1.00 C ATOM 524 CE LYS A 110 21.703 10.971 17.079 1.00 1.00 C ATOM 525 NZ LYS A 110 21.446 12.417 16.818 1.00 1.00 N ATOM 0 H LYS A 110 19.548 6.528 16.798 1.00 1.00 H new ATOM 0 HA LYS A 110 20.933 6.382 19.331 1.00 1.00 H new ATOM 0 HB2 LYS A 110 18.850 8.251 18.082 1.00 1.00 H new ATOM 0 HB3 LYS A 110 19.431 8.476 19.720 1.00 1.00 H new ATOM 0 HG2 LYS A 110 21.727 8.828 18.937 1.00 1.00 H new ATOM 0 HG3 LYS A 110 21.298 8.365 17.302 1.00 1.00 H new ATOM 0 HD2 LYS A 110 19.639 10.354 17.311 1.00 1.00 H new ATOM 0 HD3 LYS A 110 20.397 10.867 18.805 1.00 1.00 H new ATOM 0 HE2 LYS A 110 22.640 10.863 17.625 1.00 1.00 H new ATOM 0 HE3 LYS A 110 21.825 10.448 16.130 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 21.517 12.604 15.797 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 20.492 12.665 17.150 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 22.149 12.992 17.325 1.00 1.00 H new ATOM 539 N TRP A 111 17.811 5.431 19.198 1.00 1.00 N ATOM 540 CA TRP A 111 16.641 4.935 19.957 1.00 1.00 C ATOM 541 C TRP A 111 16.105 3.558 19.523 1.00 1.00 C ATOM 542 O TRP A 111 15.195 3.025 20.161 1.00 1.00 O ATOM 543 CB TRP A 111 15.542 6.013 19.932 1.00 1.00 C ATOM 544 CG TRP A 111 15.947 7.268 20.654 1.00 1.00 C ATOM 545 CD1 TRP A 111 16.168 7.356 21.987 1.00 1.00 C ATOM 546 CD2 TRP A 111 16.305 8.577 20.113 1.00 1.00 C ATOM 547 NE1 TRP A 111 16.646 8.612 22.303 1.00 1.00 N ATOM 548 CE2 TRP A 111 16.786 9.395 21.178 1.00 1.00 C ATOM 549 CE3 TRP A 111 16.312 9.145 18.821 1.00 1.00 C ATOM 550 CZ2 TRP A 111 17.279 10.692 20.971 1.00 1.00 C ATOM 551 CZ3 TRP A 111 16.824 10.439 18.599 1.00 1.00 C ATOM 552 CH2 TRP A 111 17.302 11.215 19.669 1.00 1.00 C ATOM 0 H TRP A 111 17.689 5.370 18.187 1.00 1.00 H new ATOM 0 HA TRP A 111 16.982 4.757 20.977 1.00 1.00 H new ATOM 0 HB2 TRP A 111 15.300 6.256 18.897 1.00 1.00 H new ATOM 0 HB3 TRP A 111 14.636 5.613 20.386 1.00 1.00 H new ATOM 0 HD1 TRP A 111 15.996 6.561 22.698 1.00 1.00 H new ATOM 0 HE1 TRP A 111 16.867 8.921 23.249 1.00 1.00 H new ATOM 0 HE3 TRP A 111 15.919 8.579 17.989 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 17.636 11.280 21.803 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 16.849 10.839 17.596 1.00 1.00 H new ATOM 0 HH2 TRP A 111 17.685 12.209 19.490 1.00 1.00 H new ATOM 563 N GLY A 112 16.692 2.950 18.487 1.00 1.00 N ATOM 564 CA GLY A 112 16.397 1.586 18.030 1.00 1.00 C ATOM 565 C GLY A 112 15.514 1.569 16.777 1.00 1.00 C ATOM 566 O GLY A 112 14.452 2.196 16.776 1.00 1.00 O ATOM 0 H GLY A 112 17.409 3.408 17.924 1.00 1.00 H new ATOM 0 HA2 GLY A 112 17.332 1.066 17.820 1.00 1.00 H new ATOM 0 HA3 GLY A 112 15.899 1.037 18.830 1.00 1.00 H new ATOM 570 N PRO A 113 15.889 0.844 15.708 1.00 1.00 N ATOM 571 CA PRO A 113 15.132 0.835 14.454 1.00 1.00 C ATOM 572 C PRO A 113 13.704 0.302 14.606 1.00 1.00 C ATOM 573 O PRO A 113 12.797 0.834 13.976 1.00 1.00 O ATOM 574 CB PRO A 113 15.955 -0.002 13.470 1.00 1.00 C ATOM 575 CG PRO A 113 16.927 -0.786 14.339 1.00 1.00 C ATOM 576 CD PRO A 113 17.120 0.087 15.568 1.00 1.00 C ATOM 0 HA PRO A 113 14.992 1.855 14.095 1.00 1.00 H new ATOM 0 HB2 PRO A 113 15.318 -0.669 12.890 1.00 1.00 H new ATOM 0 HB3 PRO A 113 16.484 0.632 12.759 1.00 1.00 H new ATOM 0 HG2 PRO A 113 16.524 -1.763 14.605 1.00 1.00 H new ATOM 0 HG3 PRO A 113 17.871 -0.960 13.823 1.00 1.00 H new ATOM 0 HD2 PRO A 113 17.310 -0.520 16.454 1.00 1.00 H new ATOM 0 HD3 PRO A 113 17.976 0.750 15.447 1.00 1.00 H new ATOM 584 N GLU A 114 13.474 -0.686 15.473 1.00 1.00 N ATOM 585 CA GLU A 114 12.138 -1.251 15.705 1.00 1.00 C ATOM 586 C GLU A 114 11.202 -0.257 16.408 1.00 1.00 C ATOM 587 O GLU A 114 10.028 -0.133 16.056 1.00 1.00 O ATOM 588 CB GLU A 114 12.254 -2.537 16.538 1.00 1.00 C ATOM 589 CG GLU A 114 12.950 -3.674 15.778 1.00 1.00 C ATOM 590 CD GLU A 114 12.971 -4.962 16.622 1.00 1.00 C ATOM 591 OE1 GLU A 114 13.927 -5.163 17.411 1.00 1.00 O ATOM 592 OE2 GLU A 114 12.035 -5.793 16.501 1.00 1.00 O ATOM 0 H GLU A 114 14.207 -1.119 16.035 1.00 1.00 H new ATOM 0 HA GLU A 114 11.704 -1.477 14.731 1.00 1.00 H new ATOM 0 HB2 GLU A 114 12.808 -2.324 17.452 1.00 1.00 H new ATOM 0 HB3 GLU A 114 11.258 -2.862 16.837 1.00 1.00 H new ATOM 0 HG2 GLU A 114 12.432 -3.859 14.837 1.00 1.00 H new ATOM 0 HG3 GLU A 114 13.970 -3.380 15.529 1.00 1.00 H new ATOM 599 N ALA A 115 11.741 0.495 17.374 1.00 1.00 N ATOM 600 CA ALA A 115 11.014 1.573 18.050 1.00 1.00 C ATOM 601 C ALA A 115 10.668 2.702 17.065 1.00 1.00 C ATOM 602 O ALA A 115 9.512 3.106 16.951 1.00 1.00 O ATOM 603 CB ALA A 115 11.867 2.091 19.212 1.00 1.00 C ATOM 0 H ALA A 115 12.696 0.372 17.709 1.00 1.00 H new ATOM 0 HA ALA A 115 10.071 1.190 18.441 1.00 1.00 H new ATOM 0 HB1 ALA A 115 11.336 2.894 19.723 1.00 1.00 H new ATOM 0 HB2 ALA A 115 12.058 1.279 19.913 1.00 1.00 H new ATOM 0 HB3 ALA A 115 12.814 2.469 18.828 1.00 1.00 H new ATOM 609 N VAL A 116 11.653 3.163 16.288 1.00 1.00 N ATOM 610 CA VAL A 116 11.461 4.226 15.293 1.00 1.00 C ATOM 611 C VAL A 116 10.495 3.808 14.179 1.00 1.00 C ATOM 612 O VAL A 116 9.629 4.590 13.801 1.00 1.00 O ATOM 613 CB VAL A 116 12.820 4.670 14.738 1.00 1.00 C ATOM 614 CG1 VAL A 116 12.678 5.703 13.615 1.00 1.00 C ATOM 615 CG2 VAL A 116 13.677 5.300 15.844 1.00 1.00 C ATOM 0 H VAL A 116 12.609 2.809 16.330 1.00 1.00 H new ATOM 0 HA VAL A 116 10.995 5.078 15.788 1.00 1.00 H new ATOM 0 HB VAL A 116 13.295 3.772 14.343 1.00 1.00 H new ATOM 0 HG11 VAL A 116 13.667 5.987 13.254 1.00 1.00 H new ATOM 0 HG12 VAL A 116 12.102 5.273 12.795 1.00 1.00 H new ATOM 0 HG13 VAL A 116 12.164 6.586 13.995 1.00 1.00 H new ATOM 0 HG21 VAL A 116 14.637 5.608 15.430 1.00 1.00 H new ATOM 0 HG22 VAL A 116 13.162 6.170 16.252 1.00 1.00 H new ATOM 0 HG23 VAL A 116 13.842 4.570 16.637 1.00 1.00 H new ATOM 625 N GLU A 117 10.556 2.574 13.675 1.00 1.00 N ATOM 626 CA GLU A 117 9.566 2.072 12.710 1.00 1.00 C ATOM 627 C GLU A 117 8.165 1.935 13.332 1.00 1.00 C ATOM 628 O GLU A 117 7.167 2.044 12.620 1.00 1.00 O ATOM 629 CB GLU A 117 10.033 0.738 12.103 1.00 1.00 C ATOM 630 CG GLU A 117 11.161 0.970 11.081 1.00 1.00 C ATOM 631 CD GLU A 117 11.764 -0.332 10.509 1.00 1.00 C ATOM 632 OE1 GLU A 117 11.110 -1.404 10.520 1.00 1.00 O ATOM 633 OE2 GLU A 117 12.911 -0.272 9.996 1.00 1.00 O ATOM 0 H GLU A 117 11.281 1.899 13.918 1.00 1.00 H new ATOM 0 HA GLU A 117 9.486 2.810 11.912 1.00 1.00 H new ATOM 0 HB2 GLU A 117 10.383 0.076 12.895 1.00 1.00 H new ATOM 0 HB3 GLU A 117 9.193 0.240 11.618 1.00 1.00 H new ATOM 0 HG2 GLU A 117 10.775 1.572 10.259 1.00 1.00 H new ATOM 0 HG3 GLU A 117 11.954 1.549 11.555 1.00 1.00 H new ATOM 640 N SER A 118 8.066 1.770 14.656 1.00 1.00 N ATOM 641 CA SER A 118 6.791 1.850 15.386 1.00 1.00 C ATOM 642 C SER A 118 6.279 3.298 15.544 1.00 1.00 C ATOM 643 O SER A 118 5.072 3.492 15.712 1.00 1.00 O ATOM 644 CB SER A 118 6.870 1.171 16.756 1.00 1.00 C ATOM 645 OG SER A 118 7.307 -0.177 16.660 1.00 1.00 O ATOM 0 H SER A 118 8.869 1.577 15.255 1.00 1.00 H new ATOM 0 HA SER A 118 6.071 1.310 14.771 1.00 1.00 H new ATOM 0 HB2 SER A 118 7.553 1.728 17.397 1.00 1.00 H new ATOM 0 HB3 SER A 118 5.890 1.201 17.232 1.00 1.00 H new ATOM 0 HG SER A 118 8.263 -0.196 16.446 1.00 1.00 H new ATOM 651 N TRP A 119 7.146 4.320 15.441 1.00 1.00 N ATOM 652 CA TRP A 119 6.735 5.734 15.363 1.00 1.00 C ATOM 653 C TRP A 119 6.113 6.106 14.000 1.00 1.00 C ATOM 654 O TRP A 119 5.485 7.162 13.888 1.00 1.00 O ATOM 655 CB TRP A 119 7.917 6.693 15.629 1.00 1.00 C ATOM 656 CG TRP A 119 8.729 6.540 16.884 1.00 1.00 C ATOM 657 CD1 TRP A 119 8.374 5.843 17.988 1.00 1.00 C ATOM 658 CD2 TRP A 119 10.037 7.132 17.192 1.00 1.00 C ATOM 659 NE1 TRP A 119 9.376 5.916 18.932 1.00 1.00 N ATOM 660 CE2 TRP A 119 10.430 6.685 18.491 1.00 1.00 C ATOM 661 CE3 TRP A 119 10.942 7.988 16.514 1.00 1.00 C ATOM 662 CZ2 TRP A 119 11.655 7.038 19.075 1.00 1.00 C ATOM 663 CZ3 TRP A 119 12.141 8.405 17.125 1.00 1.00 C ATOM 664 CH2 TRP A 119 12.508 7.918 18.391 1.00 1.00 C ATOM 0 H TRP A 119 8.157 4.188 15.409 1.00 1.00 H new ATOM 0 HA TRP A 119 5.979 5.849 16.140 1.00 1.00 H new ATOM 0 HB2 TRP A 119 8.602 6.608 14.785 1.00 1.00 H new ATOM 0 HB3 TRP A 119 7.522 7.709 15.618 1.00 1.00 H new ATOM 0 HD1 TRP A 119 7.444 5.309 18.111 1.00 1.00 H new ATOM 0 HE1 TRP A 119 9.341 5.458 19.843 1.00 1.00 H new ATOM 0 HE3 TRP A 119 10.709 8.325 15.515 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 11.938 6.638 20.038 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 12.785 9.106 16.615 1.00 1.00 H new ATOM 0 HH2 TRP A 119 13.444 8.220 18.837 1.00 1.00 H new ATOM 675 N ALA A 120 6.306 5.282 12.959 1.00 1.00 N ATOM 676 CA ALA A 120 5.859 5.587 11.599 1.00 1.00 C ATOM 677 C ALA A 120 4.325 5.678 11.447 1.00 1.00 C ATOM 678 O ALA A 120 3.575 4.884 12.024 1.00 1.00 O ATOM 679 CB ALA A 120 6.411 4.539 10.621 1.00 1.00 C ATOM 0 H ALA A 120 6.779 4.382 13.041 1.00 1.00 H new ATOM 0 HA ALA A 120 6.250 6.578 11.368 1.00 1.00 H new ATOM 0 HB1 ALA A 120 6.075 4.772 9.611 1.00 1.00 H new ATOM 0 HB2 ALA A 120 7.500 4.550 10.652 1.00 1.00 H new ATOM 0 HB3 ALA A 120 6.050 3.551 10.905 1.00 1.00 H new ATOM 685 N THR A 121 3.871 6.574 10.565 1.00 1.00 N ATOM 686 CA THR A 121 2.480 6.714 10.096 1.00 1.00 C ATOM 687 C THR A 121 2.429 6.998 8.600 1.00 1.00 C ATOM 688 O THR A 121 2.932 8.007 8.112 1.00 1.00 O ATOM 689 CB THR A 121 1.701 7.817 10.843 1.00 1.00 C ATOM 690 OG1 THR A 121 2.519 8.907 11.228 1.00 1.00 O ATOM 691 CG2 THR A 121 1.033 7.274 12.103 1.00 1.00 C ATOM 0 H THR A 121 4.492 7.259 10.134 1.00 1.00 H new ATOM 0 HA THR A 121 2.000 5.759 10.309 1.00 1.00 H new ATOM 0 HB THR A 121 0.953 8.166 10.131 1.00 1.00 H new ATOM 0 HG1 THR A 121 1.975 9.575 11.695 1.00 1.00 H new ATOM 0 HG21 THR A 121 0.493 8.078 12.604 1.00 1.00 H new ATOM 0 HG22 THR A 121 0.335 6.482 11.832 1.00 1.00 H new ATOM 0 HG23 THR A 121 1.793 6.874 12.774 1.00 1.00 H new ATOM 699 N LEU A 122 1.807 6.082 7.858 1.00 1.00 N ATOM 700 CA LEU A 122 1.506 6.243 6.437 1.00 1.00 C ATOM 701 C LEU A 122 0.524 7.406 6.222 1.00 1.00 C ATOM 702 O LEU A 122 -0.513 7.474 6.886 1.00 1.00 O ATOM 703 CB LEU A 122 0.906 4.920 5.922 1.00 1.00 C ATOM 704 CG LEU A 122 1.934 3.782 5.798 1.00 1.00 C ATOM 705 CD1 LEU A 122 1.221 2.442 5.631 1.00 1.00 C ATOM 706 CD2 LEU A 122 2.847 3.987 4.584 1.00 1.00 C ATOM 0 H LEU A 122 1.492 5.189 8.237 1.00 1.00 H new ATOM 0 HA LEU A 122 2.416 6.478 5.885 1.00 1.00 H new ATOM 0 HB2 LEU A 122 0.109 4.606 6.596 1.00 1.00 H new ATOM 0 HB3 LEU A 122 0.450 5.093 4.947 1.00 1.00 H new ATOM 0 HG LEU A 122 2.533 3.787 6.709 1.00 1.00 H new ATOM 0 HD11 LEU A 122 1.960 1.645 5.544 1.00 1.00 H new ATOM 0 HD12 LEU A 122 0.587 2.257 6.498 1.00 1.00 H new ATOM 0 HD13 LEU A 122 0.606 2.466 4.731 1.00 1.00 H new ATOM 0 HD21 LEU A 122 3.562 3.167 4.524 1.00 1.00 H new ATOM 0 HD22 LEU A 122 2.245 4.011 3.676 1.00 1.00 H new ATOM 0 HD23 LEU A 122 3.384 4.930 4.688 1.00 1.00 H new ATOM 718 N LEU A 123 0.839 8.305 5.284 1.00 1.00 N ATOM 719 CA LEU A 123 -0.034 9.421 4.901 1.00 1.00 C ATOM 720 C LEU A 123 -0.842 9.095 3.627 1.00 1.00 C ATOM 721 O LEU A 123 -0.487 8.193 2.863 1.00 1.00 O ATOM 722 CB LEU A 123 0.812 10.696 4.697 1.00 1.00 C ATOM 723 CG LEU A 123 1.716 11.110 5.877 1.00 1.00 C ATOM 724 CD1 LEU A 123 2.301 12.490 5.590 1.00 1.00 C ATOM 725 CD2 LEU A 123 0.955 11.189 7.204 1.00 1.00 C ATOM 0 H LEU A 123 1.716 8.279 4.764 1.00 1.00 H new ATOM 0 HA LEU A 123 -0.750 9.589 5.706 1.00 1.00 H new ATOM 0 HB2 LEU A 123 1.440 10.553 3.818 1.00 1.00 H new ATOM 0 HB3 LEU A 123 0.137 11.523 4.476 1.00 1.00 H new ATOM 0 HG LEU A 123 2.490 10.349 5.973 1.00 1.00 H new ATOM 0 HD11 LEU A 123 2.942 12.793 6.418 1.00 1.00 H new ATOM 0 HD12 LEU A 123 2.887 12.453 4.672 1.00 1.00 H new ATOM 0 HD13 LEU A 123 1.492 13.211 5.475 1.00 1.00 H new ATOM 0 HD21 LEU A 123 1.640 11.484 7.999 1.00 1.00 H new ATOM 0 HD22 LEU A 123 0.155 11.925 7.122 1.00 1.00 H new ATOM 0 HD23 LEU A 123 0.528 10.214 7.437 1.00 1.00 H new