USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 468 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 12 LYS NZ :NH3+ 174:sc= 0.588 (180deg=-0.589) USER MOD Set 1.2: A 27 THR OG1 : rot -140:sc= 0.789 USER MOD Set 2.1: A 22 THR OG1 : rot 180:sc= -0.048 USER MOD Set 2.2: A 25 MET CE :methyl -176:sc= -0.0218 (180deg=-0.0748) USER MOD Single : A 8 SER OG : rot 178:sc= 0.771 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 96:sc= 1.28 USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 166:sc= 0.968 (180deg=0.38) USER MOD Single : A 34 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0273) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ -117:sc= -0.409 (180deg=-2.06!) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 MET CE :methyl 163:sc=-0.00873 (180deg=-0.23) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -13.270 -4.554 -0.613 1.00 0.00 N ATOM 60 CA GLY A 7 -13.035 -3.402 -1.465 1.00 0.00 C ATOM 61 C GLY A 7 -11.542 -3.355 -1.748 1.00 0.00 C ATOM 62 O GLY A 7 -10.920 -4.416 -1.787 1.00 0.00 O ATOM 0 HA2 GLY A 7 -13.601 -3.487 -2.393 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.363 -2.486 -0.974 1.00 0.00 H new ATOM 66 N SER A 8 -10.955 -2.168 -1.890 1.00 0.00 N ATOM 67 CA SER A 8 -9.527 -2.032 -2.161 1.00 0.00 C ATOM 68 C SER A 8 -8.923 -0.892 -1.344 1.00 0.00 C ATOM 69 O SER A 8 -9.623 0.060 -0.984 1.00 0.00 O ATOM 70 CB SER A 8 -9.326 -1.848 -3.668 1.00 0.00 C ATOM 71 OG SER A 8 -9.884 -0.651 -4.169 1.00 0.00 O ATOM 0 H SER A 8 -11.452 -1.280 -1.821 1.00 0.00 H new ATOM 0 HA SER A 8 -9.000 -2.935 -1.853 1.00 0.00 H new ATOM 0 HB2 SER A 8 -8.259 -1.862 -3.889 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.771 -2.694 -4.192 1.00 0.00 H new ATOM 0 HG SER A 8 -9.697 -0.579 -5.128 1.00 0.00 H new ATOM 77 N VAL A 9 -7.634 -0.975 -1.001 1.00 0.00 N ATOM 78 CA VAL A 9 -6.971 0.072 -0.225 1.00 0.00 C ATOM 79 C VAL A 9 -6.660 1.274 -1.119 1.00 0.00 C ATOM 80 O VAL A 9 -5.975 1.122 -2.134 1.00 0.00 O ATOM 81 CB VAL A 9 -5.659 -0.422 0.423 1.00 0.00 C ATOM 82 CG1 VAL A 9 -5.122 0.680 1.355 1.00 0.00 C ATOM 83 CG2 VAL A 9 -5.831 -1.718 1.228 1.00 0.00 C ATOM 0 H VAL A 9 -7.030 -1.758 -1.250 1.00 0.00 H new ATOM 0 HA VAL A 9 -7.658 0.359 0.572 1.00 0.00 H new ATOM 0 HB VAL A 9 -4.961 -0.640 -0.385 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.195 0.344 1.819 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -4.931 1.584 0.777 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.859 0.893 2.129 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.872 -2.010 1.656 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -6.552 -1.556 2.029 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -6.191 -2.510 0.571 1.00 0.00 H new ATOM 93 N VAL A 10 -7.102 2.466 -0.729 1.00 0.00 N ATOM 94 CA VAL A 10 -6.845 3.698 -1.449 1.00 0.00 C ATOM 95 C VAL A 10 -6.193 4.696 -0.482 1.00 0.00 C ATOM 96 O VAL A 10 -6.298 4.595 0.747 1.00 0.00 O ATOM 97 CB VAL A 10 -8.107 4.239 -2.160 1.00 0.00 C ATOM 98 CG1 VAL A 10 -8.661 3.241 -3.187 1.00 0.00 C ATOM 99 CG2 VAL A 10 -9.246 4.619 -1.215 1.00 0.00 C ATOM 0 H VAL A 10 -7.660 2.600 0.114 1.00 0.00 H new ATOM 0 HA VAL A 10 -6.148 3.514 -2.266 1.00 0.00 H new ATOM 0 HB VAL A 10 -7.757 5.145 -2.654 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.547 3.662 -3.662 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -7.903 3.040 -3.945 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -8.926 2.311 -2.684 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -10.092 4.989 -1.795 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -9.553 3.743 -0.644 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -8.907 5.397 -0.531 1.00 0.00 H new ATOM 109 N ALA A 11 -5.457 5.642 -1.051 1.00 0.00 N ATOM 110 CA ALA A 11 -4.766 6.701 -0.344 1.00 0.00 C ATOM 111 C ALA A 11 -5.827 7.607 0.272 1.00 0.00 C ATOM 112 O ALA A 11 -6.653 8.180 -0.441 1.00 0.00 O ATOM 113 CB ALA A 11 -3.902 7.473 -1.335 1.00 0.00 C ATOM 0 H ALA A 11 -5.323 5.690 -2.061 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.119 6.307 0.440 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.377 8.273 -0.814 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.176 6.798 -1.788 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.534 7.901 -2.113 1.00 0.00 H new ATOM 119 N LYS A 12 -5.840 7.722 1.599 1.00 0.00 N ATOM 120 CA LYS A 12 -6.823 8.559 2.276 1.00 0.00 C ATOM 121 C LYS A 12 -6.583 10.044 2.034 1.00 0.00 C ATOM 122 O LYS A 12 -7.525 10.824 2.131 1.00 0.00 O ATOM 123 CB LYS A 12 -6.812 8.253 3.778 1.00 0.00 C ATOM 124 CG LYS A 12 -8.052 8.850 4.447 1.00 0.00 C ATOM 125 CD LYS A 12 -8.292 8.257 5.835 1.00 0.00 C ATOM 126 CE LYS A 12 -9.694 8.541 6.374 1.00 0.00 C ATOM 127 NZ LYS A 12 -10.777 8.158 5.434 1.00 0.00 N ATOM 0 H LYS A 12 -5.185 7.249 2.221 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.803 8.324 1.860 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.787 7.175 3.937 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.911 8.663 4.234 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.935 9.931 4.529 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.925 8.670 3.820 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.136 7.179 5.795 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.554 8.660 6.528 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.830 8.003 7.312 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.779 9.604 6.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -11.699 8.281 5.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -10.732 8.761 4.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -10.660 7.163 5.156 1.00 0.00 H new ATOM 141 N VAL A 13 -5.341 10.439 1.779 1.00 0.00 N ATOM 142 CA VAL A 13 -4.918 11.810 1.539 1.00 0.00 C ATOM 143 C VAL A 13 -3.685 11.765 0.636 1.00 0.00 C ATOM 144 O VAL A 13 -3.125 10.689 0.439 1.00 0.00 O ATOM 145 CB VAL A 13 -4.577 12.490 2.888 1.00 0.00 C ATOM 146 CG1 VAL A 13 -5.815 12.759 3.750 1.00 0.00 C ATOM 147 CG2 VAL A 13 -3.577 11.691 3.745 1.00 0.00 C ATOM 0 H VAL A 13 -4.565 9.778 1.732 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.711 12.384 1.059 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.120 13.433 2.589 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.513 13.236 4.682 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.498 13.416 3.211 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.316 11.817 3.971 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.385 12.227 4.674 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.994 10.710 3.971 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.643 11.570 3.196 1.00 0.00 H new ATOM 157 N LYS A 14 -3.237 12.908 0.108 1.00 0.00 N ATOM 158 CA LYS A 14 -2.044 12.988 -0.735 1.00 0.00 C ATOM 159 C LYS A 14 -0.851 12.519 0.103 1.00 0.00 C ATOM 160 O LYS A 14 -0.720 12.953 1.258 1.00 0.00 O ATOM 161 CB LYS A 14 -1.878 14.444 -1.202 1.00 0.00 C ATOM 162 CG LYS A 14 -0.743 14.624 -2.220 1.00 0.00 C ATOM 163 CD LYS A 14 -0.531 16.104 -2.547 1.00 0.00 C ATOM 164 CE LYS A 14 0.418 16.242 -3.741 1.00 0.00 C ATOM 165 NZ LYS A 14 0.614 17.650 -4.138 1.00 0.00 N ATOM 0 H LYS A 14 -3.695 13.807 0.255 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.121 12.356 -1.620 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.813 14.786 -1.645 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.685 15.077 -0.336 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.179 14.200 -1.821 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.977 14.076 -3.133 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.487 16.576 -2.774 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.118 16.621 -1.681 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.382 15.800 -3.490 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.020 15.680 -4.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.263 17.695 -4.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.301 18.066 -4.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.018 18.182 -3.341 1.00 0.00 H new ATOM 179 N ILE A 15 0.021 11.678 -0.456 1.00 0.00 N ATOM 180 CA ILE A 15 1.198 11.145 0.225 1.00 0.00 C ATOM 181 C ILE A 15 2.433 11.509 -0.603 1.00 0.00 C ATOM 182 O ILE A 15 2.558 11.050 -1.745 1.00 0.00 O ATOM 183 CB ILE A 15 1.080 9.620 0.485 1.00 0.00 C ATOM 184 CG1 ILE A 15 -0.262 9.282 1.166 1.00 0.00 C ATOM 185 CG2 ILE A 15 2.276 9.140 1.334 1.00 0.00 C ATOM 186 CD1 ILE A 15 -0.453 7.818 1.559 1.00 0.00 C ATOM 0 H ILE A 15 -0.075 11.343 -1.415 1.00 0.00 H new ATOM 0 HA ILE A 15 1.287 11.593 1.215 1.00 0.00 H new ATOM 0 HB ILE A 15 1.102 9.095 -0.470 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.359 9.896 2.062 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.072 9.568 0.495 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.188 8.068 1.514 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.205 9.344 0.802 1.00 0.00 H new ATOM 0 HG23 ILE A 15 2.281 9.668 2.287 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.428 7.692 2.029 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.395 7.192 0.669 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.328 7.525 2.260 1.00 0.00 H new ATOM 198 N PRO A 16 3.350 12.345 -0.088 1.00 0.00 N ATOM 199 CA PRO A 16 4.540 12.691 -0.837 1.00 0.00 C ATOM 200 C PRO A 16 5.452 11.467 -0.966 1.00 0.00 C ATOM 201 O PRO A 16 5.535 10.634 -0.060 1.00 0.00 O ATOM 202 CB PRO A 16 5.199 13.842 -0.081 1.00 0.00 C ATOM 203 CG PRO A 16 4.628 13.789 1.336 1.00 0.00 C ATOM 204 CD PRO A 16 3.341 12.975 1.224 1.00 0.00 C ATOM 0 HA PRO A 16 4.315 13.003 -1.857 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.283 13.733 -0.070 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.980 14.798 -0.556 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.330 13.321 2.025 1.00 0.00 H new ATOM 0 HG3 PRO A 16 4.428 14.791 1.717 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.290 12.224 2.012 1.00 0.00 H new ATOM 0 HD3 PRO A 16 2.467 13.617 1.338 1.00 0.00 H new ATOM 212 N GLU A 17 6.144 11.346 -2.096 1.00 0.00 N ATOM 213 CA GLU A 17 7.067 10.247 -2.360 1.00 0.00 C ATOM 214 C GLU A 17 8.155 10.176 -1.277 1.00 0.00 C ATOM 215 O GLU A 17 8.558 11.206 -0.740 1.00 0.00 O ATOM 216 CB GLU A 17 7.605 10.420 -3.785 1.00 0.00 C ATOM 217 CG GLU A 17 8.938 9.766 -4.102 1.00 0.00 C ATOM 218 CD GLU A 17 9.258 9.667 -5.592 1.00 0.00 C ATOM 219 OE1 GLU A 17 8.622 10.348 -6.429 1.00 0.00 O ATOM 220 OE2 GLU A 17 10.129 8.835 -5.923 1.00 0.00 O ATOM 0 H GLU A 17 6.078 12.016 -2.862 1.00 0.00 H new ATOM 0 HA GLU A 17 6.565 9.281 -2.308 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.861 10.027 -4.478 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.695 11.488 -3.986 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.731 10.330 -3.610 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.947 8.763 -3.674 1.00 0.00 H new ATOM 227 N GLY A 18 8.619 8.968 -0.931 1.00 0.00 N ATOM 228 CA GLY A 18 9.646 8.752 0.080 1.00 0.00 C ATOM 229 C GLY A 18 9.079 8.678 1.494 1.00 0.00 C ATOM 230 O GLY A 18 9.836 8.455 2.433 1.00 0.00 O ATOM 0 H GLY A 18 8.282 8.104 -1.356 1.00 0.00 H new ATOM 0 HA2 GLY A 18 10.178 7.827 -0.142 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.376 9.560 0.028 1.00 0.00 H new ATOM 234 N THR A 19 7.764 8.813 1.655 1.00 0.00 N ATOM 235 CA THR A 19 7.098 8.790 2.950 1.00 0.00 C ATOM 236 C THR A 19 6.645 7.382 3.328 1.00 0.00 C ATOM 237 O THR A 19 6.423 6.525 2.468 1.00 0.00 O ATOM 238 CB THR A 19 5.935 9.793 2.894 1.00 0.00 C ATOM 239 OG1 THR A 19 6.430 11.029 2.420 1.00 0.00 O ATOM 240 CG2 THR A 19 5.264 10.074 4.234 1.00 0.00 C ATOM 0 H THR A 19 7.122 8.944 0.873 1.00 0.00 H new ATOM 0 HA THR A 19 7.791 9.085 3.738 1.00 0.00 H new ATOM 0 HB THR A 19 5.188 9.338 2.244 1.00 0.00 H new ATOM 0 HG1 THR A 19 6.271 11.097 1.455 1.00 0.00 H new ATOM 0 HG21 THR A 19 4.457 10.793 4.093 1.00 0.00 H new ATOM 0 HG22 THR A 19 4.858 9.147 4.639 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.997 10.484 4.929 1.00 0.00 H new ATOM 248 N ILE A 20 6.507 7.155 4.634 1.00 0.00 N ATOM 249 CA ILE A 20 6.087 5.901 5.227 1.00 0.00 C ATOM 250 C ILE A 20 4.564 5.905 5.350 1.00 0.00 C ATOM 251 O ILE A 20 3.975 6.868 5.851 1.00 0.00 O ATOM 252 CB ILE A 20 6.765 5.740 6.606 1.00 0.00 C ATOM 253 CG1 ILE A 20 8.294 5.954 6.565 1.00 0.00 C ATOM 254 CG2 ILE A 20 6.446 4.362 7.206 1.00 0.00 C ATOM 255 CD1 ILE A 20 9.050 5.019 5.617 1.00 0.00 C ATOM 0 H ILE A 20 6.695 7.876 5.331 1.00 0.00 H new ATOM 0 HA ILE A 20 6.383 5.057 4.604 1.00 0.00 H new ATOM 0 HB ILE A 20 6.353 6.525 7.240 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.494 6.985 6.272 1.00 0.00 H new ATOM 0 HG13 ILE A 20 8.691 5.826 7.572 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.932 4.267 8.177 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.368 4.259 7.328 1.00 0.00 H new ATOM 0 HG23 ILE A 20 6.812 3.581 6.539 1.00 0.00 H new ATOM 0 HD11 ILE A 20 10.116 5.245 5.657 1.00 0.00 H new ATOM 0 HD12 ILE A 20 8.887 3.985 5.919 1.00 0.00 H new ATOM 0 HD13 ILE A 20 8.687 5.161 4.599 1.00 0.00 H new ATOM 267 N LEU A 21 3.928 4.834 4.878 1.00 0.00 N ATOM 268 CA LEU A 21 2.487 4.644 4.927 1.00 0.00 C ATOM 269 C LEU A 21 2.065 4.406 6.374 1.00 0.00 C ATOM 270 O LEU A 21 2.825 3.849 7.169 1.00 0.00 O ATOM 271 CB LEU A 21 2.074 3.454 4.051 1.00 0.00 C ATOM 272 CG LEU A 21 2.074 3.720 2.535 1.00 0.00 C ATOM 273 CD1 LEU A 21 1.594 2.470 1.791 1.00 0.00 C ATOM 274 CD2 LEU A 21 1.172 4.905 2.174 1.00 0.00 C ATOM 0 H LEU A 21 4.419 4.055 4.439 1.00 0.00 H new ATOM 0 HA LEU A 21 1.991 5.536 4.544 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.747 2.622 4.257 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.074 3.136 4.347 1.00 0.00 H new ATOM 0 HG LEU A 21 3.094 3.964 2.237 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.595 2.662 0.718 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.261 1.637 2.011 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.583 2.220 2.114 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.195 5.065 1.096 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.150 4.693 2.487 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.528 5.801 2.682 1.00 0.00 H new ATOM 286 N THR A 22 0.834 4.769 6.716 1.00 0.00 N ATOM 287 CA THR A 22 0.280 4.625 8.056 1.00 0.00 C ATOM 288 C THR A 22 -1.178 4.184 7.932 1.00 0.00 C ATOM 289 O THR A 22 -1.752 4.298 6.845 1.00 0.00 O ATOM 290 CB THR A 22 0.377 5.991 8.768 1.00 0.00 C ATOM 291 OG1 THR A 22 -0.325 6.985 8.051 1.00 0.00 O ATOM 292 CG2 THR A 22 1.816 6.481 8.929 1.00 0.00 C ATOM 0 H THR A 22 0.178 5.182 6.053 1.00 0.00 H new ATOM 0 HA THR A 22 0.827 3.880 8.634 1.00 0.00 H new ATOM 0 HB THR A 22 -0.059 5.832 9.754 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.251 7.841 8.522 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.817 7.446 9.436 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.382 5.760 9.519 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.276 6.587 7.947 1.00 0.00 H new ATOM 300 N MET A 23 -1.782 3.666 9.007 1.00 0.00 N ATOM 301 CA MET A 23 -3.191 3.267 8.963 1.00 0.00 C ATOM 302 C MET A 23 -4.007 4.533 8.709 1.00 0.00 C ATOM 303 O MET A 23 -4.938 4.545 7.909 1.00 0.00 O ATOM 304 CB MET A 23 -3.633 2.659 10.306 1.00 0.00 C ATOM 305 CG MET A 23 -3.445 1.147 10.391 1.00 0.00 C ATOM 306 SD MET A 23 -4.596 0.207 9.350 1.00 0.00 S ATOM 307 CE MET A 23 -4.288 -1.487 9.922 1.00 0.00 C ATOM 0 H MET A 23 -1.324 3.515 9.906 1.00 0.00 H new ATOM 0 HA MET A 23 -3.340 2.520 8.184 1.00 0.00 H new ATOM 0 HB2 MET A 23 -3.069 3.131 11.111 1.00 0.00 H new ATOM 0 HB3 MET A 23 -4.684 2.895 10.472 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.423 0.900 10.102 1.00 0.00 H new ATOM 0 HG3 MET A 23 -3.567 0.833 11.427 1.00 0.00 H new ATOM 0 HE1 MET A 23 -4.926 -2.179 9.371 1.00 0.00 H new ATOM 0 HE2 MET A 23 -3.242 -1.744 9.752 1.00 0.00 H new ATOM 0 HE3 MET A 23 -4.511 -1.558 10.987 1.00 0.00 H new ATOM 317 N ASP A 24 -3.603 5.621 9.363 1.00 0.00 N ATOM 318 CA ASP A 24 -4.226 6.931 9.294 1.00 0.00 C ATOM 319 C ASP A 24 -4.299 7.508 7.874 1.00 0.00 C ATOM 320 O ASP A 24 -5.273 8.187 7.567 1.00 0.00 O ATOM 321 CB ASP A 24 -3.471 7.853 10.250 1.00 0.00 C ATOM 322 CG ASP A 24 -4.189 9.173 10.516 1.00 0.00 C ATOM 323 OD1 ASP A 24 -5.428 9.182 10.694 1.00 0.00 O ATOM 324 OD2 ASP A 24 -3.456 10.176 10.680 1.00 0.00 O ATOM 0 H ASP A 24 -2.793 5.606 9.983 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.270 6.839 9.595 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.317 7.335 11.197 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.484 8.062 9.837 1.00 0.00 H new ATOM 329 N MET A 25 -3.358 7.203 6.969 1.00 0.00 N ATOM 330 CA MET A 25 -3.374 7.728 5.596 1.00 0.00 C ATOM 331 C MET A 25 -3.898 6.712 4.581 1.00 0.00 C ATOM 332 O MET A 25 -3.722 6.894 3.376 1.00 0.00 O ATOM 333 CB MET A 25 -1.977 8.213 5.198 1.00 0.00 C ATOM 334 CG MET A 25 -1.546 9.381 6.080 1.00 0.00 C ATOM 335 SD MET A 25 -0.019 10.188 5.544 1.00 0.00 S ATOM 336 CE MET A 25 1.178 8.824 5.543 1.00 0.00 C ATOM 0 H MET A 25 -2.568 6.589 7.167 1.00 0.00 H new ATOM 0 HA MET A 25 -4.067 8.570 5.584 1.00 0.00 H new ATOM 0 HB2 MET A 25 -1.262 7.396 5.291 1.00 0.00 H new ATOM 0 HB3 MET A 25 -1.976 8.520 4.152 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.347 10.120 6.102 1.00 0.00 H new ATOM 0 HG3 MET A 25 -1.416 9.022 7.101 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.168 9.209 5.300 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.201 8.360 6.529 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.884 8.083 4.800 1.00 0.00 H new ATOM 346 N LEU A 26 -4.527 5.632 5.039 1.00 0.00 N ATOM 347 CA LEU A 26 -5.064 4.582 4.181 1.00 0.00 C ATOM 348 C LEU A 26 -6.525 4.380 4.545 1.00 0.00 C ATOM 349 O LEU A 26 -6.875 4.381 5.729 1.00 0.00 O ATOM 350 CB LEU A 26 -4.265 3.280 4.368 1.00 0.00 C ATOM 351 CG LEU A 26 -2.809 3.326 3.860 1.00 0.00 C ATOM 352 CD1 LEU A 26 -2.100 2.014 4.222 1.00 0.00 C ATOM 353 CD2 LEU A 26 -2.707 3.542 2.346 1.00 0.00 C ATOM 0 H LEU A 26 -4.680 5.460 6.033 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.982 4.868 3.132 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.256 3.027 5.428 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.788 2.474 3.853 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.333 4.179 4.344 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.071 2.045 3.863 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.103 1.885 5.304 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.621 1.178 3.756 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.658 3.565 2.052 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.212 2.727 1.827 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.179 4.488 2.081 1.00 0.00 H new ATOM 365 N THR A 27 -7.385 4.244 3.542 1.00 0.00 N ATOM 366 CA THR A 27 -8.809 4.033 3.722 1.00 0.00 C ATOM 367 C THR A 27 -9.200 3.016 2.650 1.00 0.00 C ATOM 368 O THR A 27 -8.790 3.172 1.501 1.00 0.00 O ATOM 369 CB THR A 27 -9.501 5.409 3.652 1.00 0.00 C ATOM 370 OG1 THR A 27 -10.728 5.475 4.351 1.00 0.00 O ATOM 371 CG2 THR A 27 -9.677 6.004 2.258 1.00 0.00 C ATOM 0 H THR A 27 -7.102 4.279 2.563 1.00 0.00 H new ATOM 0 HA THR A 27 -9.115 3.621 4.684 1.00 0.00 H new ATOM 0 HB THR A 27 -8.769 6.033 4.164 1.00 0.00 H new ATOM 0 HG1 THR A 27 -11.373 5.999 3.831 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.175 6.971 2.335 1.00 0.00 H new ATOM 0 HG22 THR A 27 -8.700 6.135 1.792 1.00 0.00 H new ATOM 0 HG23 THR A 27 -10.282 5.332 1.649 1.00 0.00 H new ATOM 379 N VAL A 28 -9.926 1.944 2.975 1.00 0.00 N ATOM 380 CA VAL A 28 -10.311 0.983 1.960 1.00 0.00 C ATOM 381 C VAL A 28 -11.650 1.421 1.386 1.00 0.00 C ATOM 382 O VAL A 28 -12.578 1.719 2.142 1.00 0.00 O ATOM 383 CB VAL A 28 -10.275 -0.471 2.466 1.00 0.00 C ATOM 384 CG1 VAL A 28 -9.031 -0.759 3.315 1.00 0.00 C ATOM 385 CG2 VAL A 28 -11.518 -0.960 3.208 1.00 0.00 C ATOM 0 H VAL A 28 -10.250 1.729 3.918 1.00 0.00 H new ATOM 0 HA VAL A 28 -9.578 0.975 1.153 1.00 0.00 H new ATOM 0 HB VAL A 28 -10.242 -1.041 1.538 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -9.050 -1.796 3.649 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -8.135 -0.587 2.718 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -9.022 -0.099 4.182 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -11.375 -1.996 3.515 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -11.683 -0.340 4.089 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -12.384 -0.893 2.550 1.00 0.00 H new ATOM 395 N LYS A 29 -11.742 1.574 0.067 1.00 0.00 N ATOM 396 CA LYS A 29 -12.980 1.953 -0.589 1.00 0.00 C ATOM 397 C LYS A 29 -13.728 0.648 -0.779 1.00 0.00 C ATOM 398 O LYS A 29 -13.319 -0.194 -1.575 1.00 0.00 O ATOM 399 CB LYS A 29 -12.727 2.694 -1.908 1.00 0.00 C ATOM 400 CG LYS A 29 -12.842 4.203 -1.652 1.00 0.00 C ATOM 401 CD LYS A 29 -12.746 5.001 -2.951 1.00 0.00 C ATOM 402 CE LYS A 29 -12.777 6.503 -2.645 1.00 0.00 C ATOM 403 NZ LYS A 29 -11.451 7.133 -2.775 1.00 0.00 N ATOM 0 H LYS A 29 -10.959 1.438 -0.572 1.00 0.00 H new ATOM 0 HA LYS A 29 -13.561 2.661 0.002 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.738 2.450 -2.295 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -13.450 2.382 -2.662 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -13.791 4.418 -1.161 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.052 4.519 -0.971 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.825 4.747 -3.477 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.573 4.738 -3.611 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -13.477 6.994 -3.321 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -13.151 6.657 -1.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.558 8.167 -2.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.857 6.861 -1.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.001 6.816 -3.657 1.00 0.00 H new ATOM 417 N VAL A 30 -14.755 0.441 0.038 1.00 0.00 N ATOM 418 CA VAL A 30 -15.590 -0.746 0.005 1.00 0.00 C ATOM 419 C VAL A 30 -16.237 -0.861 -1.378 1.00 0.00 C ATOM 420 O VAL A 30 -16.594 0.167 -1.970 1.00 0.00 O ATOM 421 CB VAL A 30 -16.610 -0.635 1.154 1.00 0.00 C ATOM 422 CG1 VAL A 30 -17.649 0.473 0.927 1.00 0.00 C ATOM 423 CG2 VAL A 30 -17.303 -1.961 1.465 1.00 0.00 C ATOM 0 H VAL A 30 -15.033 1.110 0.756 1.00 0.00 H new ATOM 0 HA VAL A 30 -15.018 -1.661 0.156 1.00 0.00 H new ATOM 0 HB VAL A 30 -16.018 -0.359 2.027 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -18.340 0.502 1.770 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -17.143 1.434 0.839 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -18.203 0.270 0.011 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -18.010 -1.819 2.283 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -17.837 -2.309 0.581 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -16.558 -2.702 1.754 1.00 0.00 H new ATOM 433 N GLY A 31 -16.386 -2.076 -1.901 1.00 0.00 N ATOM 434 CA GLY A 31 -17.000 -2.288 -3.195 1.00 0.00 C ATOM 435 C GLY A 31 -16.371 -3.416 -3.989 1.00 0.00 C ATOM 436 O GLY A 31 -16.885 -4.535 -3.986 1.00 0.00 O ATOM 0 H GLY A 31 -16.084 -2.933 -1.437 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -18.060 -2.501 -3.054 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -16.934 -1.367 -3.774 1.00 0.00 H new ATOM 440 N GLU A 32 -15.252 -3.141 -4.656 1.00 0.00 N ATOM 441 CA GLU A 32 -14.542 -4.093 -5.506 1.00 0.00 C ATOM 442 C GLU A 32 -13.066 -4.254 -5.126 1.00 0.00 C ATOM 443 O GLU A 32 -12.446 -3.274 -4.710 1.00 0.00 O ATOM 444 CB GLU A 32 -14.650 -3.588 -6.962 1.00 0.00 C ATOM 445 CG GLU A 32 -13.969 -2.222 -7.181 1.00 0.00 C ATOM 446 CD GLU A 32 -14.311 -1.576 -8.521 1.00 0.00 C ATOM 447 OE1 GLU A 32 -13.674 -1.907 -9.549 1.00 0.00 O ATOM 448 OE2 GLU A 32 -15.147 -0.642 -8.529 1.00 0.00 O ATOM 0 H GLU A 32 -14.803 -2.226 -4.619 1.00 0.00 H new ATOM 0 HA GLU A 32 -14.999 -5.074 -5.380 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -14.200 -4.323 -7.629 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -15.702 -3.511 -7.236 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -14.261 -1.547 -6.377 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -12.889 -2.349 -7.114 1.00 0.00 H new ATOM 455 N PRO A 33 -12.456 -5.428 -5.367 1.00 0.00 N ATOM 456 CA PRO A 33 -11.051 -5.712 -5.079 1.00 0.00 C ATOM 457 C PRO A 33 -10.109 -5.097 -6.138 1.00 0.00 C ATOM 458 O PRO A 33 -9.073 -5.676 -6.484 1.00 0.00 O ATOM 459 CB PRO A 33 -10.975 -7.242 -5.029 1.00 0.00 C ATOM 460 CG PRO A 33 -12.007 -7.671 -6.064 1.00 0.00 C ATOM 461 CD PRO A 33 -13.107 -6.639 -5.849 1.00 0.00 C ATOM 0 HA PRO A 33 -10.718 -5.265 -4.142 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -9.978 -7.605 -5.279 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -11.215 -7.626 -4.037 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -11.608 -7.639 -7.078 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.360 -8.688 -5.893 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -13.644 -6.446 -6.778 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -13.839 -6.999 -5.126 1.00 0.00 H new ATOM 469 N LYS A 34 -10.496 -3.985 -6.777 1.00 0.00 N ATOM 470 CA LYS A 34 -9.661 -3.333 -7.778 1.00 0.00 C ATOM 471 C LYS A 34 -8.632 -2.501 -7.024 1.00 0.00 C ATOM 472 O LYS A 34 -8.903 -1.339 -6.696 1.00 0.00 O ATOM 473 CB LYS A 34 -10.486 -2.502 -8.769 1.00 0.00 C ATOM 474 CG LYS A 34 -9.549 -1.888 -9.817 1.00 0.00 C ATOM 475 CD LYS A 34 -10.293 -1.055 -10.860 1.00 0.00 C ATOM 476 CE LYS A 34 -9.270 -0.259 -11.675 1.00 0.00 C ATOM 477 NZ LYS A 34 -8.779 0.936 -10.961 1.00 0.00 N ATOM 0 H LYS A 34 -11.389 -3.521 -6.612 1.00 0.00 H new ATOM 0 HA LYS A 34 -9.157 -4.075 -8.398 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -11.233 -3.130 -9.255 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -11.026 -1.716 -8.241 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -8.812 -1.261 -9.316 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -9.001 -2.685 -10.319 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -10.876 -1.703 -11.515 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -10.996 -0.379 -10.372 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -8.426 -0.903 -11.920 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -9.722 0.047 -12.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -8.196 1.510 -11.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -9.588 1.500 -10.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -8.206 0.642 -10.145 1.00 0.00 H new ATOM 491 N GLY A 35 -7.469 -3.086 -6.772 1.00 0.00 N ATOM 492 CA GLY A 35 -6.357 -2.492 -6.065 1.00 0.00 C ATOM 493 C GLY A 35 -5.700 -3.565 -5.210 1.00 0.00 C ATOM 494 O GLY A 35 -5.672 -4.741 -5.578 1.00 0.00 O ATOM 0 H GLY A 35 -7.272 -4.040 -7.075 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.638 -2.077 -6.771 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.702 -1.668 -5.440 1.00 0.00 H new ATOM 498 N TYR A 36 -5.136 -3.138 -4.089 1.00 0.00 N ATOM 499 CA TYR A 36 -4.459 -3.956 -3.103 1.00 0.00 C ATOM 500 C TYR A 36 -5.506 -4.535 -2.138 1.00 0.00 C ATOM 501 O TYR A 36 -6.438 -3.804 -1.770 1.00 0.00 O ATOM 502 CB TYR A 36 -3.462 -3.052 -2.370 1.00 0.00 C ATOM 503 CG TYR A 36 -2.451 -3.797 -1.539 1.00 0.00 C ATOM 504 CD1 TYR A 36 -2.740 -4.179 -0.219 1.00 0.00 C ATOM 505 CD2 TYR A 36 -1.224 -4.145 -2.120 1.00 0.00 C ATOM 506 CE1 TYR A 36 -1.842 -4.999 0.483 1.00 0.00 C ATOM 507 CE2 TYR A 36 -0.324 -4.957 -1.424 1.00 0.00 C ATOM 508 CZ TYR A 36 -0.661 -5.450 -0.146 1.00 0.00 C ATOM 509 OH TYR A 36 0.188 -6.293 0.505 1.00 0.00 O ATOM 0 H TYR A 36 -5.141 -2.151 -3.832 1.00 0.00 H new ATOM 0 HA TYR A 36 -3.925 -4.790 -3.559 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -2.935 -2.442 -3.103 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -4.014 -2.369 -1.725 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -3.650 -3.843 0.255 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -0.973 -3.785 -3.107 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.054 -5.284 1.503 1.00 0.00 H new ATOM 0 HE2 TYR A 36 0.630 -5.207 -1.865 1.00 0.00 H new ATOM 0 HH TYR A 36 0.949 -6.503 -0.075 1.00 0.00 H new ATOM 519 N PRO A 37 -5.392 -5.802 -1.698 1.00 0.00 N ATOM 520 CA PRO A 37 -6.352 -6.422 -0.787 1.00 0.00 C ATOM 521 C PRO A 37 -6.528 -5.604 0.509 1.00 0.00 C ATOM 522 O PRO A 37 -5.542 -5.167 1.104 1.00 0.00 O ATOM 523 CB PRO A 37 -5.860 -7.851 -0.533 1.00 0.00 C ATOM 524 CG PRO A 37 -4.428 -7.884 -1.064 1.00 0.00 C ATOM 525 CD PRO A 37 -4.354 -6.746 -2.073 1.00 0.00 C ATOM 0 HA PRO A 37 -7.348 -6.447 -1.228 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -5.892 -8.095 0.529 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.487 -8.580 -1.046 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -3.706 -7.745 -0.259 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.203 -8.842 -1.533 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.372 -6.273 -2.054 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.511 -7.114 -3.087 1.00 0.00 H new ATOM 533 N PRO A 38 -7.767 -5.402 0.992 1.00 0.00 N ATOM 534 CA PRO A 38 -8.043 -4.618 2.193 1.00 0.00 C ATOM 535 C PRO A 38 -7.706 -5.344 3.498 1.00 0.00 C ATOM 536 O PRO A 38 -7.720 -4.711 4.553 1.00 0.00 O ATOM 537 CB PRO A 38 -9.533 -4.278 2.104 1.00 0.00 C ATOM 538 CG PRO A 38 -10.111 -5.498 1.400 1.00 0.00 C ATOM 539 CD PRO A 38 -9.010 -5.870 0.406 1.00 0.00 C ATOM 0 HA PRO A 38 -7.409 -3.732 2.224 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -9.975 -4.132 3.090 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -9.707 -3.363 1.538 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -10.316 -6.309 2.099 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -11.050 -5.267 0.896 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -8.982 -6.947 0.240 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.185 -5.402 -0.563 1.00 0.00 H new ATOM 547 N GLU A 39 -7.425 -6.644 3.442 1.00 0.00 N ATOM 548 CA GLU A 39 -7.083 -7.463 4.599 1.00 0.00 C ATOM 549 C GLU A 39 -5.571 -7.409 4.854 1.00 0.00 C ATOM 550 O GLU A 39 -5.142 -7.229 5.992 1.00 0.00 O ATOM 551 CB GLU A 39 -7.628 -8.888 4.405 1.00 0.00 C ATOM 552 CG GLU A 39 -7.194 -9.583 3.105 1.00 0.00 C ATOM 553 CD GLU A 39 -7.950 -10.893 2.895 1.00 0.00 C ATOM 554 OE1 GLU A 39 -9.200 -10.837 2.772 1.00 0.00 O ATOM 555 OE2 GLU A 39 -7.296 -11.964 2.837 1.00 0.00 O ATOM 0 H GLU A 39 -7.429 -7.169 2.567 1.00 0.00 H new ATOM 0 HA GLU A 39 -7.556 -7.069 5.498 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -7.309 -9.500 5.249 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -8.717 -8.850 4.432 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -7.371 -8.919 2.259 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -6.122 -9.780 3.136 1.00 0.00 H new ATOM 562 N ASP A 40 -4.754 -7.435 3.798 1.00 0.00 N ATOM 563 CA ASP A 40 -3.291 -7.386 3.878 1.00 0.00 C ATOM 564 C ASP A 40 -2.777 -5.976 4.227 1.00 0.00 C ATOM 565 O ASP A 40 -1.565 -5.743 4.255 1.00 0.00 O ATOM 566 CB ASP A 40 -2.672 -7.873 2.560 1.00 0.00 C ATOM 567 CG ASP A 40 -2.931 -9.354 2.293 1.00 0.00 C ATOM 568 OD1 ASP A 40 -3.967 -9.676 1.676 1.00 0.00 O ATOM 569 OD2 ASP A 40 -2.093 -10.194 2.698 1.00 0.00 O ATOM 0 H ASP A 40 -5.100 -7.492 2.840 1.00 0.00 H new ATOM 0 HA ASP A 40 -2.984 -8.050 4.686 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -3.075 -7.285 1.736 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -1.597 -7.696 2.582 1.00 0.00 H new ATOM 574 N ILE A 41 -3.684 -5.028 4.499 1.00 0.00 N ATOM 575 CA ILE A 41 -3.447 -3.629 4.855 1.00 0.00 C ATOM 576 C ILE A 41 -2.330 -3.462 5.889 1.00 0.00 C ATOM 577 O ILE A 41 -1.533 -2.531 5.777 1.00 0.00 O ATOM 578 CB ILE A 41 -4.774 -2.989 5.337 1.00 0.00 C ATOM 579 CG1 ILE A 41 -4.565 -1.497 5.679 1.00 0.00 C ATOM 580 CG2 ILE A 41 -5.408 -3.736 6.531 1.00 0.00 C ATOM 581 CD1 ILE A 41 -5.836 -0.795 6.156 1.00 0.00 C ATOM 0 H ILE A 41 -4.681 -5.240 4.473 1.00 0.00 H new ATOM 0 HA ILE A 41 -3.100 -3.107 3.963 1.00 0.00 H new ATOM 0 HB ILE A 41 -5.478 -3.073 4.509 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -3.802 -1.414 6.453 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -4.184 -0.981 4.798 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -6.334 -3.239 6.821 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -5.623 -4.765 6.243 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -4.715 -3.732 7.372 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -5.614 0.249 6.378 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -6.595 -0.847 5.375 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -6.207 -1.286 7.056 1.00 0.00 H new ATOM 593 N PHE A 42 -2.257 -4.352 6.884 1.00 0.00 N ATOM 594 CA PHE A 42 -1.253 -4.308 7.938 1.00 0.00 C ATOM 595 C PHE A 42 0.166 -4.251 7.379 1.00 0.00 C ATOM 596 O PHE A 42 1.046 -3.677 8.022 1.00 0.00 O ATOM 597 CB PHE A 42 -1.418 -5.526 8.852 1.00 0.00 C ATOM 598 CG PHE A 42 -2.544 -5.370 9.847 1.00 0.00 C ATOM 599 CD1 PHE A 42 -3.863 -5.724 9.507 1.00 0.00 C ATOM 600 CD2 PHE A 42 -2.270 -4.815 11.109 1.00 0.00 C ATOM 601 CE1 PHE A 42 -4.906 -5.498 10.422 1.00 0.00 C ATOM 602 CE2 PHE A 42 -3.317 -4.587 12.016 1.00 0.00 C ATOM 603 CZ PHE A 42 -4.635 -4.924 11.673 1.00 0.00 C ATOM 0 H PHE A 42 -2.906 -5.133 6.976 1.00 0.00 H new ATOM 0 HA PHE A 42 -1.407 -3.393 8.511 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -1.601 -6.410 8.241 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -0.486 -5.698 9.391 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -4.073 -6.168 8.545 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -1.255 -4.564 11.381 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -5.919 -5.767 10.161 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -3.107 -4.151 12.981 1.00 0.00 H new ATOM 0 HZ PHE A 42 -5.439 -4.742 12.371 1.00 0.00 H new ATOM 613 N ASN A 43 0.393 -4.847 6.207 1.00 0.00 N ATOM 614 CA ASN A 43 1.693 -4.854 5.562 1.00 0.00 C ATOM 615 C ASN A 43 1.970 -3.494 4.949 1.00 0.00 C ATOM 616 O ASN A 43 3.072 -2.989 5.141 1.00 0.00 O ATOM 617 CB ASN A 43 1.797 -5.973 4.521 1.00 0.00 C ATOM 618 CG ASN A 43 1.631 -7.326 5.188 1.00 0.00 C ATOM 619 OD1 ASN A 43 2.440 -7.713 6.034 1.00 0.00 O ATOM 620 ND2 ASN A 43 0.527 -8.001 4.936 1.00 0.00 N ATOM 0 H ASN A 43 -0.329 -5.339 5.681 1.00 0.00 H new ATOM 0 HA ASN A 43 2.454 -5.055 6.316 1.00 0.00 H new ATOM 0 HB2 ASN A 43 1.032 -5.840 3.756 1.00 0.00 H new ATOM 0 HB3 ASN A 43 2.763 -5.923 4.018 1.00 0.00 H new ATOM 0 HD21 ASN A 43 0.328 -8.862 5.445 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -0.128 -7.662 4.232 1.00 0.00 H new ATOM 627 N LEU A 44 0.995 -2.890 4.249 1.00 0.00 N ATOM 628 CA LEU A 44 1.157 -1.573 3.623 1.00 0.00 C ATOM 629 C LEU A 44 1.559 -0.565 4.686 1.00 0.00 C ATOM 630 O LEU A 44 2.406 0.283 4.432 1.00 0.00 O ATOM 631 CB LEU A 44 -0.134 -1.045 2.958 1.00 0.00 C ATOM 632 CG LEU A 44 -0.509 -1.629 1.587 1.00 0.00 C ATOM 633 CD1 LEU A 44 -1.873 -1.072 1.174 1.00 0.00 C ATOM 634 CD2 LEU A 44 0.516 -1.276 0.499 1.00 0.00 C ATOM 0 H LEU A 44 0.074 -3.303 4.103 1.00 0.00 H new ATOM 0 HA LEU A 44 1.915 -1.693 2.849 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -0.964 -1.227 3.641 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -0.041 0.036 2.850 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.531 -2.715 1.683 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.153 -1.478 0.202 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -2.621 -1.355 1.914 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -1.818 0.015 1.111 1.00 0.00 H new ATOM 0 HD21 LEU A 44 0.204 -1.712 -0.450 1.00 0.00 H new ATOM 0 HD22 LEU A 44 0.580 -0.193 0.397 1.00 0.00 H new ATOM 0 HD23 LEU A 44 1.493 -1.672 0.777 1.00 0.00 H new ATOM 646 N VAL A 45 0.924 -0.630 5.852 1.00 0.00 N ATOM 647 CA VAL A 45 1.183 0.241 6.984 1.00 0.00 C ATOM 648 C VAL A 45 2.645 0.029 7.384 1.00 0.00 C ATOM 649 O VAL A 45 3.006 -1.018 7.922 1.00 0.00 O ATOM 650 CB VAL A 45 0.172 -0.089 8.097 1.00 0.00 C ATOM 651 CG1 VAL A 45 0.450 0.688 9.390 1.00 0.00 C ATOM 652 CG2 VAL A 45 -1.258 0.230 7.632 1.00 0.00 C ATOM 0 H VAL A 45 0.191 -1.315 6.037 1.00 0.00 H new ATOM 0 HA VAL A 45 1.050 1.299 6.757 1.00 0.00 H new ATOM 0 HB VAL A 45 0.278 -1.153 8.306 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -0.291 0.419 10.143 1.00 0.00 H new ATOM 0 HG12 VAL A 45 1.446 0.440 9.757 1.00 0.00 H new ATOM 0 HG13 VAL A 45 0.393 1.758 9.191 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -1.962 -0.009 8.430 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -1.333 1.289 7.387 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -1.495 -0.364 6.750 1.00 0.00 H new ATOM 662 N GLY A 46 3.491 1.016 7.094 1.00 0.00 N ATOM 663 CA GLY A 46 4.914 1.003 7.377 1.00 0.00 C ATOM 664 C GLY A 46 5.766 0.934 6.111 1.00 0.00 C ATOM 665 O GLY A 46 6.969 1.158 6.196 1.00 0.00 O ATOM 0 H GLY A 46 3.187 1.876 6.638 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.177 1.899 7.939 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.146 0.149 8.013 1.00 0.00 H new ATOM 669 N LYS A 47 5.209 0.592 4.944 1.00 0.00 N ATOM 670 CA LYS A 47 6.013 0.538 3.724 1.00 0.00 C ATOM 671 C LYS A 47 6.243 1.956 3.250 1.00 0.00 C ATOM 672 O LYS A 47 5.491 2.871 3.602 1.00 0.00 O ATOM 673 CB LYS A 47 5.321 -0.223 2.581 1.00 0.00 C ATOM 674 CG LYS A 47 5.248 -1.733 2.811 1.00 0.00 C ATOM 675 CD LYS A 47 4.784 -2.436 1.527 1.00 0.00 C ATOM 676 CE LYS A 47 4.295 -3.866 1.761 1.00 0.00 C ATOM 677 NZ LYS A 47 5.355 -4.833 2.077 1.00 0.00 N ATOM 0 H LYS A 47 4.225 0.353 4.821 1.00 0.00 H new ATOM 0 HA LYS A 47 6.938 0.015 3.966 1.00 0.00 H new ATOM 0 HB2 LYS A 47 4.311 0.167 2.455 1.00 0.00 H new ATOM 0 HB3 LYS A 47 5.856 -0.030 1.651 1.00 0.00 H new ATOM 0 HG2 LYS A 47 6.225 -2.112 3.110 1.00 0.00 H new ATOM 0 HG3 LYS A 47 4.558 -1.953 3.626 1.00 0.00 H new ATOM 0 HD2 LYS A 47 3.981 -1.855 1.073 1.00 0.00 H new ATOM 0 HD3 LYS A 47 5.608 -2.454 0.813 1.00 0.00 H new ATOM 0 HE2 LYS A 47 3.573 -3.860 2.577 1.00 0.00 H new ATOM 0 HE3 LYS A 47 3.766 -4.205 0.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 4.935 -5.774 2.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 6.034 -4.873 1.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 5.847 -4.538 2.945 1.00 0.00 H new ATOM 691 N LYS A 48 7.292 2.151 2.466 1.00 0.00 N ATOM 692 CA LYS A 48 7.600 3.450 1.906 1.00 0.00 C ATOM 693 C LYS A 48 7.055 3.414 0.498 1.00 0.00 C ATOM 694 O LYS A 48 7.148 2.389 -0.179 1.00 0.00 O ATOM 695 CB LYS A 48 9.107 3.671 1.914 1.00 0.00 C ATOM 696 CG LYS A 48 9.496 5.127 1.648 1.00 0.00 C ATOM 697 CD LYS A 48 11.014 5.330 1.598 1.00 0.00 C ATOM 698 CE LYS A 48 11.733 5.004 2.919 1.00 0.00 C ATOM 699 NZ LYS A 48 12.012 3.562 3.124 1.00 0.00 N ATOM 0 H LYS A 48 7.948 1.415 2.203 1.00 0.00 H new ATOM 0 HA LYS A 48 7.161 4.269 2.476 1.00 0.00 H new ATOM 0 HB2 LYS A 48 9.509 3.363 2.879 1.00 0.00 H new ATOM 0 HB3 LYS A 48 9.567 3.033 1.159 1.00 0.00 H new ATOM 0 HG2 LYS A 48 9.058 5.450 0.703 1.00 0.00 H new ATOM 0 HG3 LYS A 48 9.074 5.761 2.428 1.00 0.00 H new ATOM 0 HD2 LYS A 48 11.428 4.705 0.807 1.00 0.00 H new ATOM 0 HD3 LYS A 48 11.223 6.365 1.328 1.00 0.00 H new ATOM 0 HE2 LYS A 48 12.675 5.552 2.951 1.00 0.00 H new ATOM 0 HE3 LYS A 48 11.125 5.366 3.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 11.495 3.224 3.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 11.704 3.026 2.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 13.033 3.423 3.268 1.00 0.00 H new ATOM 713 N VAL A 49 6.427 4.495 0.073 1.00 0.00 N ATOM 714 CA VAL A 49 5.912 4.576 -1.284 1.00 0.00 C ATOM 715 C VAL A 49 7.109 4.622 -2.230 1.00 0.00 C ATOM 716 O VAL A 49 8.246 4.832 -1.799 1.00 0.00 O ATOM 717 CB VAL A 49 5.029 5.825 -1.425 1.00 0.00 C ATOM 718 CG1 VAL A 49 3.719 5.563 -0.680 1.00 0.00 C ATOM 719 CG2 VAL A 49 5.736 7.082 -0.909 1.00 0.00 C ATOM 0 H VAL A 49 6.261 5.325 0.643 1.00 0.00 H new ATOM 0 HA VAL A 49 5.294 3.712 -1.527 1.00 0.00 H new ATOM 0 HB VAL A 49 4.822 6.013 -2.478 1.00 0.00 H new ATOM 0 HG11 VAL A 49 3.072 6.436 -0.764 1.00 0.00 H new ATOM 0 HG12 VAL A 49 3.220 4.698 -1.116 1.00 0.00 H new ATOM 0 HG13 VAL A 49 3.931 5.368 0.371 1.00 0.00 H new ATOM 0 HG21 VAL A 49 5.078 7.943 -1.026 1.00 0.00 H new ATOM 0 HG22 VAL A 49 5.982 6.954 0.145 1.00 0.00 H new ATOM 0 HG23 VAL A 49 6.651 7.244 -1.478 1.00 0.00 H new ATOM 729 N LEU A 50 6.854 4.528 -3.527 1.00 0.00 N ATOM 730 CA LEU A 50 7.857 4.586 -4.583 1.00 0.00 C ATOM 731 C LEU A 50 7.639 5.803 -5.483 1.00 0.00 C ATOM 732 O LEU A 50 8.528 6.111 -6.277 1.00 0.00 O ATOM 733 CB LEU A 50 7.788 3.314 -5.435 1.00 0.00 C ATOM 734 CG LEU A 50 8.357 2.062 -4.756 1.00 0.00 C ATOM 735 CD1 LEU A 50 8.122 0.875 -5.688 1.00 0.00 C ATOM 736 CD2 LEU A 50 9.858 2.172 -4.463 1.00 0.00 C ATOM 0 H LEU A 50 5.908 4.405 -3.887 1.00 0.00 H new ATOM 0 HA LEU A 50 8.837 4.669 -4.113 1.00 0.00 H new ATOM 0 HB2 LEU A 50 6.748 3.126 -5.701 1.00 0.00 H new ATOM 0 HB3 LEU A 50 8.330 3.485 -6.365 1.00 0.00 H new ATOM 0 HG LEU A 50 7.852 1.939 -3.798 1.00 0.00 H new ATOM 0 HD11 LEU A 50 8.518 -0.031 -5.230 1.00 0.00 H new ATOM 0 HD12 LEU A 50 7.053 0.756 -5.863 1.00 0.00 H new ATOM 0 HD13 LEU A 50 8.628 1.052 -6.637 1.00 0.00 H new ATOM 0 HD21 LEU A 50 10.203 1.256 -3.983 1.00 0.00 H new ATOM 0 HD22 LEU A 50 10.401 2.319 -5.397 1.00 0.00 H new ATOM 0 HD23 LEU A 50 10.038 3.019 -3.801 1.00 0.00 H new ATOM 748 N VAL A 51 6.497 6.487 -5.361 1.00 0.00 N ATOM 749 CA VAL A 51 6.105 7.646 -6.155 1.00 0.00 C ATOM 750 C VAL A 51 5.146 8.487 -5.318 1.00 0.00 C ATOM 751 O VAL A 51 4.685 8.054 -4.256 1.00 0.00 O ATOM 752 CB VAL A 51 5.417 7.191 -7.471 1.00 0.00 C ATOM 753 CG1 VAL A 51 6.356 6.430 -8.420 1.00 0.00 C ATOM 754 CG2 VAL A 51 4.178 6.312 -7.228 1.00 0.00 C ATOM 0 H VAL A 51 5.790 6.232 -4.672 1.00 0.00 H new ATOM 0 HA VAL A 51 6.983 8.233 -6.424 1.00 0.00 H new ATOM 0 HB VAL A 51 5.116 8.128 -7.940 1.00 0.00 H new ATOM 0 HG11 VAL A 51 5.810 6.142 -9.319 1.00 0.00 H new ATOM 0 HG12 VAL A 51 7.194 7.071 -8.694 1.00 0.00 H new ATOM 0 HG13 VAL A 51 6.731 5.536 -7.921 1.00 0.00 H new ATOM 0 HG21 VAL A 51 3.741 6.026 -8.185 1.00 0.00 H new ATOM 0 HG22 VAL A 51 4.469 5.416 -6.680 1.00 0.00 H new ATOM 0 HG23 VAL A 51 3.444 6.870 -6.647 1.00 0.00 H new ATOM 764 N THR A 52 4.890 9.714 -5.753 1.00 0.00 N ATOM 765 CA THR A 52 3.986 10.627 -5.084 1.00 0.00 C ATOM 766 C THR A 52 2.589 10.094 -5.397 1.00 0.00 C ATOM 767 O THR A 52 2.307 9.721 -6.538 1.00 0.00 O ATOM 768 CB THR A 52 4.176 12.050 -5.622 1.00 0.00 C ATOM 769 OG1 THR A 52 5.552 12.343 -5.821 1.00 0.00 O ATOM 770 CG2 THR A 52 3.583 13.089 -4.665 1.00 0.00 C ATOM 0 H THR A 52 5.314 10.105 -6.595 1.00 0.00 H new ATOM 0 HA THR A 52 4.162 10.681 -4.010 1.00 0.00 H new ATOM 0 HB THR A 52 3.653 12.100 -6.577 1.00 0.00 H new ATOM 0 HG1 THR A 52 5.646 13.255 -6.166 1.00 0.00 H new ATOM 0 HG21 THR A 52 3.733 14.088 -5.074 1.00 0.00 H new ATOM 0 HG22 THR A 52 2.516 12.904 -4.543 1.00 0.00 H new ATOM 0 HG23 THR A 52 4.077 13.015 -3.696 1.00 0.00 H new ATOM 778 N VAL A 53 1.724 10.048 -4.398 1.00 0.00 N ATOM 779 CA VAL A 53 0.361 9.558 -4.531 1.00 0.00 C ATOM 780 C VAL A 53 -0.579 10.696 -4.125 1.00 0.00 C ATOM 781 O VAL A 53 -0.187 11.608 -3.391 1.00 0.00 O ATOM 782 CB VAL A 53 0.208 8.256 -3.711 1.00 0.00 C ATOM 783 CG1 VAL A 53 -1.227 7.760 -3.738 1.00 0.00 C ATOM 784 CG2 VAL A 53 1.074 7.102 -4.259 1.00 0.00 C ATOM 0 H VAL A 53 1.953 10.356 -3.453 1.00 0.00 H new ATOM 0 HA VAL A 53 0.103 9.283 -5.554 1.00 0.00 H new ATOM 0 HB VAL A 53 0.526 8.516 -2.701 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -1.306 6.843 -3.154 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -1.883 8.520 -3.312 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -1.524 7.561 -4.768 1.00 0.00 H new ATOM 0 HG21 VAL A 53 0.927 6.213 -3.645 1.00 0.00 H new ATOM 0 HG22 VAL A 53 0.783 6.885 -5.287 1.00 0.00 H new ATOM 0 HG23 VAL A 53 2.125 7.391 -4.233 1.00 0.00 H new ATOM 794 N GLU A 54 -1.777 10.721 -4.697 1.00 0.00 N ATOM 795 CA GLU A 54 -2.811 11.711 -4.432 1.00 0.00 C ATOM 796 C GLU A 54 -3.910 11.064 -3.609 1.00 0.00 C ATOM 797 O GLU A 54 -3.955 9.846 -3.453 1.00 0.00 O ATOM 798 CB GLU A 54 -3.470 12.151 -5.742 1.00 0.00 C ATOM 799 CG GLU A 54 -2.558 12.958 -6.653 1.00 0.00 C ATOM 800 CD GLU A 54 -3.326 13.579 -7.823 1.00 0.00 C ATOM 801 OE1 GLU A 54 -4.271 12.960 -8.371 1.00 0.00 O ATOM 802 OE2 GLU A 54 -2.985 14.724 -8.202 1.00 0.00 O ATOM 0 H GLU A 54 -2.065 10.025 -5.385 1.00 0.00 H new ATOM 0 HA GLU A 54 -2.352 12.557 -3.920 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -3.813 11.267 -6.279 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -4.354 12.746 -5.510 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -2.074 13.747 -6.077 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -1.767 12.314 -7.038 1.00 0.00 H new ATOM 809 N GLU A 55 -4.804 11.884 -3.079 1.00 0.00 N ATOM 810 CA GLU A 55 -5.931 11.378 -2.324 1.00 0.00 C ATOM 811 C GLU A 55 -6.809 10.593 -3.305 1.00 0.00 C ATOM 812 O GLU A 55 -6.914 10.959 -4.483 1.00 0.00 O ATOM 813 CB GLU A 55 -6.692 12.550 -1.695 1.00 0.00 C ATOM 814 CG GLU A 55 -7.910 12.065 -0.893 1.00 0.00 C ATOM 815 CD GLU A 55 -8.467 13.074 0.118 1.00 0.00 C ATOM 816 OE1 GLU A 55 -7.703 13.924 0.639 1.00 0.00 O ATOM 817 OE2 GLU A 55 -9.683 12.971 0.412 1.00 0.00 O ATOM 0 H GLU A 55 -4.768 12.900 -3.159 1.00 0.00 H new ATOM 0 HA GLU A 55 -5.616 10.725 -1.510 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -6.024 13.110 -1.041 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -7.019 13.235 -2.478 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -8.703 11.799 -1.592 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -7.636 11.154 -0.360 1.00 0.00 H new ATOM 824 N ASP A 56 -7.468 9.551 -2.800 1.00 0.00 N ATOM 825 CA ASP A 56 -8.376 8.633 -3.485 1.00 0.00 C ATOM 826 C ASP A 56 -7.660 7.669 -4.427 1.00 0.00 C ATOM 827 O ASP A 56 -8.305 6.762 -4.955 1.00 0.00 O ATOM 828 CB ASP A 56 -9.502 9.360 -4.254 1.00 0.00 C ATOM 829 CG ASP A 56 -10.334 10.303 -3.395 1.00 0.00 C ATOM 830 OD1 ASP A 56 -10.908 9.816 -2.391 1.00 0.00 O ATOM 831 OD2 ASP A 56 -10.454 11.492 -3.781 1.00 0.00 O ATOM 0 H ASP A 56 -7.371 9.307 -1.814 1.00 0.00 H new ATOM 0 HA ASP A 56 -8.826 8.052 -2.680 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -9.060 9.927 -5.073 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -10.161 8.616 -4.701 1.00 0.00 H new ATOM 836 N ASP A 57 -6.350 7.834 -4.626 1.00 0.00 N ATOM 837 CA ASP A 57 -5.554 6.999 -5.514 1.00 0.00 C ATOM 838 C ASP A 57 -5.478 5.550 -5.046 1.00 0.00 C ATOM 839 O ASP A 57 -5.558 5.245 -3.855 1.00 0.00 O ATOM 840 CB ASP A 57 -4.144 7.553 -5.625 1.00 0.00 C ATOM 841 CG ASP A 57 -3.403 6.942 -6.806 1.00 0.00 C ATOM 842 OD1 ASP A 57 -3.813 7.232 -7.955 1.00 0.00 O ATOM 843 OD2 ASP A 57 -2.414 6.214 -6.616 1.00 0.00 O ATOM 0 H ASP A 57 -5.808 8.565 -4.165 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.050 7.013 -6.484 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -4.184 8.636 -5.739 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -3.597 7.349 -4.704 1.00 0.00 H new ATOM 848 N THR A 58 -5.295 4.647 -6.000 1.00 0.00 N ATOM 849 CA THR A 58 -5.217 3.218 -5.756 1.00 0.00 C ATOM 850 C THR A 58 -3.795 2.809 -5.347 1.00 0.00 C ATOM 851 O THR A 58 -2.925 2.664 -6.205 1.00 0.00 O ATOM 852 CB THR A 58 -5.723 2.452 -6.997 1.00 0.00 C ATOM 853 OG1 THR A 58 -6.764 3.118 -7.704 1.00 0.00 O ATOM 854 CG2 THR A 58 -6.286 1.082 -6.593 1.00 0.00 C ATOM 0 H THR A 58 -5.195 4.895 -6.984 1.00 0.00 H new ATOM 0 HA THR A 58 -5.863 2.955 -4.919 1.00 0.00 H new ATOM 0 HB THR A 58 -4.850 2.371 -7.644 1.00 0.00 H new ATOM 0 HG1 THR A 58 -7.033 2.578 -8.476 1.00 0.00 H new ATOM 0 HG21 THR A 58 -6.638 0.557 -7.481 1.00 0.00 H new ATOM 0 HG22 THR A 58 -5.504 0.495 -6.110 1.00 0.00 H new ATOM 0 HG23 THR A 58 -7.116 1.220 -5.900 1.00 0.00 H new ATOM 862 N ILE A 59 -3.540 2.639 -4.043 1.00 0.00 N ATOM 863 CA ILE A 59 -2.237 2.227 -3.510 1.00 0.00 C ATOM 864 C ILE A 59 -2.016 0.785 -3.978 1.00 0.00 C ATOM 865 O ILE A 59 -2.525 -0.134 -3.336 1.00 0.00 O ATOM 866 CB ILE A 59 -2.211 2.334 -1.959 1.00 0.00 C ATOM 867 CG1 ILE A 59 -2.352 3.790 -1.462 1.00 0.00 C ATOM 868 CG2 ILE A 59 -0.965 1.669 -1.328 1.00 0.00 C ATOM 869 CD1 ILE A 59 -1.072 4.633 -1.541 1.00 0.00 C ATOM 0 H ILE A 59 -4.244 2.786 -3.319 1.00 0.00 H new ATOM 0 HA ILE A 59 -1.439 2.876 -3.871 1.00 0.00 H new ATOM 0 HB ILE A 59 -3.086 1.777 -1.623 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -3.129 4.283 -2.046 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -2.693 3.773 -0.427 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -1.005 1.777 -0.244 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -0.947 0.610 -1.587 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -0.064 2.151 -1.708 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.274 5.638 -1.170 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -0.294 4.171 -0.933 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -0.737 4.690 -2.577 1.00 0.00 H new ATOM 881 N MET A 60 -1.339 0.560 -5.102 1.00 0.00 N ATOM 882 CA MET A 60 -1.077 -0.780 -5.620 1.00 0.00 C ATOM 883 C MET A 60 0.307 -1.238 -5.175 1.00 0.00 C ATOM 884 O MET A 60 1.173 -0.418 -4.856 1.00 0.00 O ATOM 885 CB MET A 60 -1.201 -0.810 -7.148 1.00 0.00 C ATOM 886 CG MET A 60 -2.651 -0.587 -7.583 1.00 0.00 C ATOM 887 SD MET A 60 -3.092 -1.339 -9.173 1.00 0.00 S ATOM 888 CE MET A 60 -3.043 -3.102 -8.741 1.00 0.00 C ATOM 0 H MET A 60 -0.955 1.306 -5.682 1.00 0.00 H new ATOM 0 HA MET A 60 -1.822 -1.467 -5.218 1.00 0.00 H new ATOM 0 HB2 MET A 60 -0.564 -0.040 -7.584 1.00 0.00 H new ATOM 0 HB3 MET A 60 -0.847 -1.769 -7.527 1.00 0.00 H new ATOM 0 HG2 MET A 60 -3.312 -0.985 -6.813 1.00 0.00 H new ATOM 0 HG3 MET A 60 -2.838 0.485 -7.640 1.00 0.00 H new ATOM 0 HE1 MET A 60 -3.572 -3.678 -9.501 1.00 0.00 H new ATOM 0 HE2 MET A 60 -2.006 -3.435 -8.690 1.00 0.00 H new ATOM 0 HE3 MET A 60 -3.521 -3.253 -7.773 1.00 0.00 H new ATOM 898 N GLU A 61 0.546 -2.549 -5.220 1.00 0.00 N ATOM 899 CA GLU A 61 1.815 -3.156 -4.825 1.00 0.00 C ATOM 900 C GLU A 61 3.007 -2.659 -5.659 1.00 0.00 C ATOM 901 O GLU A 61 4.140 -2.710 -5.186 1.00 0.00 O ATOM 902 CB GLU A 61 1.683 -4.688 -4.792 1.00 0.00 C ATOM 903 CG GLU A 61 1.475 -5.388 -6.145 1.00 0.00 C ATOM 904 CD GLU A 61 1.103 -6.862 -5.922 1.00 0.00 C ATOM 905 OE1 GLU A 61 1.943 -7.604 -5.362 1.00 0.00 O ATOM 906 OE2 GLU A 61 -0.064 -7.246 -6.194 1.00 0.00 O ATOM 0 H GLU A 61 -0.147 -3.227 -5.536 1.00 0.00 H new ATOM 0 HA GLU A 61 2.044 -2.826 -3.812 1.00 0.00 H new ATOM 0 HB2 GLU A 61 2.581 -5.098 -4.330 1.00 0.00 H new ATOM 0 HB3 GLU A 61 0.846 -4.944 -4.143 1.00 0.00 H new ATOM 0 HG2 GLU A 61 0.687 -4.886 -6.706 1.00 0.00 H new ATOM 0 HG3 GLU A 61 2.384 -5.320 -6.743 1.00 0.00 H new ATOM 913 N GLU A 62 2.774 -2.144 -6.867 1.00 0.00 N ATOM 914 CA GLU A 62 3.818 -1.614 -7.748 1.00 0.00 C ATOM 915 C GLU A 62 4.326 -0.234 -7.273 1.00 0.00 C ATOM 916 O GLU A 62 5.400 0.209 -7.698 1.00 0.00 O ATOM 917 CB GLU A 62 3.272 -1.516 -9.190 1.00 0.00 C ATOM 918 CG GLU A 62 1.968 -0.698 -9.298 1.00 0.00 C ATOM 919 CD GLU A 62 1.613 -0.207 -10.709 1.00 0.00 C ATOM 920 OE1 GLU A 62 1.929 -0.884 -11.714 1.00 0.00 O ATOM 921 OE2 GLU A 62 0.969 0.868 -10.802 1.00 0.00 O ATOM 0 H GLU A 62 1.838 -2.082 -7.269 1.00 0.00 H new ATOM 0 HA GLU A 62 4.666 -2.298 -7.720 1.00 0.00 H new ATOM 0 HB2 GLU A 62 4.031 -1.062 -9.828 1.00 0.00 H new ATOM 0 HB3 GLU A 62 3.094 -2.521 -9.572 1.00 0.00 H new ATOM 0 HG2 GLU A 62 1.145 -1.308 -8.926 1.00 0.00 H new ATOM 0 HG3 GLU A 62 2.046 0.167 -8.640 1.00 0.00 H new ATOM 928 N LEU A 63 3.580 0.438 -6.384 1.00 0.00 N ATOM 929 CA LEU A 63 3.863 1.769 -5.839 1.00 0.00 C ATOM 930 C LEU A 63 4.511 1.748 -4.452 1.00 0.00 C ATOM 931 O LEU A 63 4.599 2.816 -3.835 1.00 0.00 O ATOM 932 CB LEU A 63 2.557 2.583 -5.705 1.00 0.00 C ATOM 933 CG LEU A 63 1.607 2.616 -6.916 1.00 0.00 C ATOM 934 CD1 LEU A 63 0.426 3.531 -6.582 1.00 0.00 C ATOM 935 CD2 LEU A 63 2.279 3.082 -8.209 1.00 0.00 C ATOM 0 H LEU A 63 2.718 0.044 -6.007 1.00 0.00 H new ATOM 0 HA LEU A 63 4.562 2.218 -6.545 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.002 2.189 -4.854 1.00 0.00 H new ATOM 0 HB3 LEU A 63 2.826 3.611 -5.462 1.00 0.00 H new ATOM 0 HG LEU A 63 1.276 1.594 -7.101 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -0.258 3.566 -7.430 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -0.098 3.144 -5.708 1.00 0.00 H new ATOM 0 HD13 LEU A 63 0.793 4.535 -6.370 1.00 0.00 H new ATOM 0 HD21 LEU A 63 1.550 3.080 -9.019 1.00 0.00 H new ATOM 0 HD22 LEU A 63 2.668 4.091 -8.074 1.00 0.00 H new ATOM 0 HD23 LEU A 63 3.098 2.407 -8.457 1.00 0.00 H new ATOM 947 N VAL A 64 4.933 0.596 -3.927 1.00 0.00 N ATOM 948 CA VAL A 64 5.541 0.513 -2.600 1.00 0.00 C ATOM 949 C VAL A 64 6.835 -0.298 -2.603 1.00 0.00 C ATOM 950 O VAL A 64 7.045 -1.206 -3.413 1.00 0.00 O ATOM 951 CB VAL A 64 4.533 -0.043 -1.568 1.00 0.00 C ATOM 952 CG1 VAL A 64 3.534 1.023 -1.101 1.00 0.00 C ATOM 953 CG2 VAL A 64 3.743 -1.254 -2.087 1.00 0.00 C ATOM 0 H VAL A 64 4.863 -0.301 -4.408 1.00 0.00 H new ATOM 0 HA VAL A 64 5.809 1.528 -2.305 1.00 0.00 H new ATOM 0 HB VAL A 64 5.149 -0.362 -0.727 1.00 0.00 H new ATOM 0 HG11 VAL A 64 2.847 0.585 -0.377 1.00 0.00 H new ATOM 0 HG12 VAL A 64 4.073 1.848 -0.636 1.00 0.00 H new ATOM 0 HG13 VAL A 64 2.971 1.394 -1.957 1.00 0.00 H new ATOM 0 HG21 VAL A 64 3.053 -1.596 -1.315 1.00 0.00 H new ATOM 0 HG22 VAL A 64 3.180 -0.968 -2.976 1.00 0.00 H new ATOM 0 HG23 VAL A 64 4.434 -2.058 -2.339 1.00 0.00 H new ATOM 963 N ASP A 65 7.720 0.085 -1.689 1.00 0.00 N ATOM 964 CA ASP A 65 9.018 -0.522 -1.449 1.00 0.00 C ATOM 965 C ASP A 65 8.884 -1.437 -0.233 1.00 0.00 C ATOM 966 O ASP A 65 7.919 -1.362 0.536 1.00 0.00 O ATOM 967 CB ASP A 65 10.076 0.556 -1.161 1.00 0.00 C ATOM 968 CG ASP A 65 11.516 0.129 -1.468 1.00 0.00 C ATOM 969 OD1 ASP A 65 11.775 -1.082 -1.664 1.00 0.00 O ATOM 970 OD2 ASP A 65 12.387 1.032 -1.490 1.00 0.00 O ATOM 0 H ASP A 65 7.538 0.870 -1.064 1.00 0.00 H new ATOM 0 HA ASP A 65 9.333 -1.082 -2.330 1.00 0.00 H new ATOM 0 HB2 ASP A 65 9.841 1.444 -1.747 1.00 0.00 H new ATOM 0 HB3 ASP A 65 10.010 0.841 -0.111 1.00 0.00 H new