USER MOD reduce.3.24.130724 H: found=0, std=0, add=629, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 624 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 64 ASN : amide:sc= 0 K(o=0.99,f=0.26) USER MOD Set 1.2: A 83 SER OG : rot -114:sc= 0.989 USER MOD Set 2.1: A 61 THR OG1 : rot 83:sc= 1.27 USER MOD Set 2.2: A 62 HIS : no HD1:sc= 0.25 K(o=1.5,f=-1.7) USER MOD Set 3.1: A 42 HIS : no HD1:sc= 0.00443 K(o=-3,f=-3.7) USER MOD Set 3.2: A 56 GLN : amide:sc= -3.05! C(o=-3!,f=-5.7!) USER MOD Set 4.1: A 11 HIS : no HD1:sc=-0.00378 X(o=-0.57,f=-0.56) USER MOD Set 4.2: A 85 ASN : amide:sc= -0.563 X(o=-0.57,f=-1) USER MOD Single : A 3 SER OG : rot 27:sc= 0.251 USER MOD Single : A 4 MET CE :methyl 169:sc= 0 (180deg=-0.166) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 150:sc= 1.29 (180deg=0.986) USER MOD Single : A 17 TYR OH : rot -161:sc= 1.06 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc=-0.000725 X(o=-0.00073,f=-0.094) USER MOD Single : A 38 HIS : no HD1:sc= -2.04! C(o=-2!,f=-4.5!) USER MOD Single : A 39 MET CE :methyl -152:sc= -0.198 (180deg=-0.793) USER MOD Single : A 50 SER OG : rot 180:sc= -0.624 USER MOD Single : A 69 HIS : no HD1:sc= -0.092 X(o=-0.092,f=0) USER MOD Single : A 73 HIS : no HD1:sc= -0.342 X(o=-0.34,f=-0.031) USER MOD Single : A 74 THR OG1 : rot 180:sc= 0 USER MOD Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 86 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000324) USER MOD Single : A 90 SER OG : rot 180:sc= 0 USER MOD Single : A 91 THR OG1 : rot 132:sc= 1.12 USER MOD Single : A 92 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N SER A 3 -7.216 -5.340 -15.075 1.00 0.00 N ATOM 18 CA SER A 3 -5.894 -4.770 -15.275 1.00 0.00 C ATOM 19 C SER A 3 -5.966 -3.246 -15.213 1.00 0.00 C ATOM 20 O SER A 3 -7.041 -2.686 -14.991 1.00 0.00 O ATOM 21 CB SER A 3 -5.335 -5.226 -16.622 1.00 0.00 C ATOM 22 OG SER A 3 -5.474 -6.628 -16.780 1.00 0.00 O ATOM 0 HA SER A 3 -5.229 -5.116 -14.484 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.856 -4.712 -17.429 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.283 -4.950 -16.696 1.00 0.00 H new ATOM 0 HG SER A 3 -6.234 -6.943 -16.248 1.00 0.00 H new ATOM 28 N MET A 4 -4.823 -2.586 -15.403 1.00 0.00 N ATOM 29 CA MET A 4 -4.743 -1.123 -15.376 1.00 0.00 C ATOM 30 C MET A 4 -5.257 -0.565 -14.055 1.00 0.00 C ATOM 31 O MET A 4 -6.357 -0.018 -13.983 1.00 0.00 O ATOM 32 CB MET A 4 -5.522 -0.500 -16.540 1.00 0.00 C ATOM 33 CG MET A 4 -4.667 -0.183 -17.755 1.00 0.00 C ATOM 34 SD MET A 4 -5.646 0.364 -19.168 1.00 0.00 S ATOM 35 CE MET A 4 -6.208 1.963 -18.587 1.00 0.00 C ATOM 0 H MET A 4 -3.930 -3.047 -15.579 1.00 0.00 H new ATOM 0 HA MET A 4 -3.691 -0.859 -15.481 1.00 0.00 H new ATOM 0 HB2 MET A 4 -6.319 -1.182 -16.837 1.00 0.00 H new ATOM 0 HB3 MET A 4 -5.999 0.417 -16.195 1.00 0.00 H new ATOM 0 HG2 MET A 4 -3.946 0.592 -17.495 1.00 0.00 H new ATOM 0 HG3 MET A 4 -4.096 -1.069 -18.034 1.00 0.00 H new ATOM 0 HE1 MET A 4 -6.660 2.512 -19.413 1.00 0.00 H new ATOM 0 HE2 MET A 4 -6.946 1.824 -17.797 1.00 0.00 H new ATOM 0 HE3 MET A 4 -5.361 2.527 -18.197 1.00 0.00 H new ATOM 45 N ARG A 5 -4.463 -0.721 -13.012 1.00 0.00 N ATOM 46 CA ARG A 5 -4.838 -0.223 -11.699 1.00 0.00 C ATOM 47 C ARG A 5 -4.713 1.299 -11.688 1.00 0.00 C ATOM 48 O ARG A 5 -3.730 1.838 -12.201 1.00 0.00 O ATOM 49 CB ARG A 5 -3.970 -0.853 -10.604 1.00 0.00 C ATOM 50 CG ARG A 5 -4.179 -2.354 -10.442 1.00 0.00 C ATOM 51 CD ARG A 5 -3.314 -3.143 -11.412 1.00 0.00 C ATOM 52 NE ARG A 5 -3.607 -4.574 -11.392 1.00 0.00 N ATOM 53 CZ ARG A 5 -2.890 -5.487 -12.049 1.00 0.00 C ATOM 54 NH1 ARG A 5 -1.851 -5.117 -12.791 1.00 0.00 N ATOM 55 NH2 ARG A 5 -3.222 -6.768 -11.975 1.00 0.00 N ATOM 0 H ARG A 5 -3.556 -1.187 -13.047 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.872 -0.500 -11.492 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.921 -0.664 -10.831 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.184 -0.361 -9.655 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.942 -2.647 -9.419 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.229 -2.597 -10.608 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.464 -2.759 -12.421 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.264 -2.988 -11.165 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.406 -4.893 -10.844 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.599 -4.131 -12.860 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.306 -5.819 -13.291 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.025 -7.055 -11.416 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.674 -7.467 -12.477 1.00 0.00 H new ATOM 69 N PRO A 6 -5.700 2.015 -11.130 1.00 0.00 N ATOM 70 CA PRO A 6 -5.705 3.476 -11.085 1.00 0.00 C ATOM 71 C PRO A 6 -4.977 4.034 -9.864 1.00 0.00 C ATOM 72 O PRO A 6 -5.368 3.767 -8.728 1.00 0.00 O ATOM 73 CB PRO A 6 -7.209 3.813 -10.997 1.00 0.00 C ATOM 74 CG PRO A 6 -7.917 2.492 -10.960 1.00 0.00 C ATOM 75 CD PRO A 6 -6.912 1.499 -10.497 1.00 0.00 C ATOM 0 HA PRO A 6 -5.191 3.908 -11.944 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.428 4.400 -10.105 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.529 4.405 -11.854 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.771 2.526 -10.284 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.301 2.228 -11.945 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.830 1.471 -9.410 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.150 0.487 -10.825 1.00 0.00 H new ATOM 83 N PRO A 7 -3.881 4.784 -10.068 1.00 0.00 N ATOM 84 CA PRO A 7 -3.138 5.383 -8.968 1.00 0.00 C ATOM 85 C PRO A 7 -3.840 6.587 -8.370 1.00 0.00 C ATOM 86 O PRO A 7 -4.127 7.568 -9.059 1.00 0.00 O ATOM 87 CB PRO A 7 -1.822 5.834 -9.587 1.00 0.00 C ATOM 88 CG PRO A 7 -1.805 5.269 -10.967 1.00 0.00 C ATOM 89 CD PRO A 7 -3.247 5.073 -11.357 1.00 0.00 C ATOM 0 HA PRO A 7 -3.023 4.665 -8.156 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.753 6.922 -9.609 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.973 5.473 -9.006 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.303 5.945 -11.659 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.262 4.324 -10.994 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.666 5.963 -11.826 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.369 4.252 -12.064 1.00 0.00 H new ATOM 97 N ILE A 8 -4.102 6.496 -7.089 1.00 0.00 N ATOM 98 CA ILE A 8 -4.737 7.556 -6.352 1.00 0.00 C ATOM 99 C ILE A 8 -3.666 8.512 -5.874 1.00 0.00 C ATOM 100 O ILE A 8 -2.817 8.156 -5.063 1.00 0.00 O ATOM 101 CB ILE A 8 -5.516 6.990 -5.161 1.00 0.00 C ATOM 102 CG1 ILE A 8 -6.154 5.665 -5.551 1.00 0.00 C ATOM 103 CG2 ILE A 8 -6.582 7.961 -4.724 1.00 0.00 C ATOM 104 CD1 ILE A 8 -6.421 4.746 -4.386 1.00 0.00 C ATOM 0 H ILE A 8 -3.878 5.676 -6.526 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.445 8.080 -6.994 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.827 6.830 -4.332 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.094 5.864 -6.066 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.503 5.155 -6.261 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -7.128 7.545 -3.877 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -6.118 8.903 -4.430 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.273 8.138 -5.548 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.876 3.824 -4.747 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.482 4.515 -3.883 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.098 5.234 -3.685 1.00 0.00 H new ATOM 116 N ILE A 9 -3.674 9.703 -6.411 1.00 0.00 N ATOM 117 CA ILE A 9 -2.673 10.682 -6.054 1.00 0.00 C ATOM 118 C ILE A 9 -2.977 11.350 -4.720 1.00 0.00 C ATOM 119 O ILE A 9 -3.805 12.259 -4.650 1.00 0.00 O ATOM 120 CB ILE A 9 -2.528 11.778 -7.127 1.00 0.00 C ATOM 121 CG1 ILE A 9 -2.714 11.209 -8.539 1.00 0.00 C ATOM 122 CG2 ILE A 9 -1.169 12.456 -6.997 1.00 0.00 C ATOM 123 CD1 ILE A 9 -1.640 10.231 -8.957 1.00 0.00 C ATOM 0 H ILE A 9 -4.359 10.022 -7.096 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.738 10.128 -5.975 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.312 12.518 -6.966 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.683 10.713 -8.595 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.736 12.034 -9.251 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -1.074 13.230 -7.759 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.081 12.907 -6.009 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -0.379 11.717 -7.130 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.845 9.875 -9.967 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -0.669 10.726 -8.936 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.631 9.385 -8.270 1.00 0.00 H new ATOM 135 N ILE A 10 -2.318 10.895 -3.661 1.00 0.00 N ATOM 136 CA ILE A 10 -2.495 11.513 -2.357 1.00 0.00 C ATOM 137 C ILE A 10 -1.685 12.798 -2.361 1.00 0.00 C ATOM 138 O ILE A 10 -0.775 12.945 -3.172 1.00 0.00 O ATOM 139 CB ILE A 10 -1.991 10.640 -1.169 1.00 0.00 C ATOM 140 CG1 ILE A 10 -2.595 9.247 -1.149 1.00 0.00 C ATOM 141 CG2 ILE A 10 -2.315 11.305 0.153 1.00 0.00 C ATOM 142 CD1 ILE A 10 -1.581 8.168 -0.904 1.00 0.00 C ATOM 0 H ILE A 10 -1.665 10.111 -3.680 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.564 11.665 -2.207 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.914 10.546 -1.311 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.360 9.201 -0.374 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.093 9.060 -2.100 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.956 10.681 0.972 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.829 12.280 0.199 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.394 11.433 0.241 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.076 7.197 -0.902 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.829 8.190 -1.693 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.100 8.333 0.060 1.00 0.00 H new ATOM 154 N HIS A 11 -1.996 13.702 -1.465 1.00 0.00 N ATOM 155 CA HIS A 11 -1.285 14.951 -1.358 1.00 0.00 C ATOM 156 C HIS A 11 -1.078 15.236 0.115 1.00 0.00 C ATOM 157 O HIS A 11 -2.037 15.463 0.856 1.00 0.00 O ATOM 158 CB HIS A 11 -2.077 16.081 -2.027 1.00 0.00 C ATOM 159 CG HIS A 11 -1.393 17.415 -1.979 1.00 0.00 C ATOM 160 ND1 HIS A 11 -1.979 18.498 -1.367 1.00 0.00 N ATOM 161 CD2 HIS A 11 -0.188 17.788 -2.479 1.00 0.00 C ATOM 162 CE1 HIS A 11 -1.122 19.497 -1.507 1.00 0.00 C ATOM 163 NE2 HIS A 11 -0.025 19.114 -2.174 1.00 0.00 N ATOM 0 H HIS A 11 -2.751 13.592 -0.788 1.00 0.00 H new ATOM 0 HA HIS A 11 -0.323 14.887 -1.867 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.261 15.815 -3.068 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.050 16.165 -1.543 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.509 17.160 -3.015 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -1.286 20.496 -1.131 1.00 0.00 H new ATOM 0 HE2 HIS A 11 0.778 19.698 -2.410 1.00 0.00 H new ATOM 171 N ARG A 12 0.172 15.171 0.545 1.00 0.00 N ATOM 172 CA ARG A 12 0.510 15.400 1.934 1.00 0.00 C ATOM 173 C ARG A 12 0.157 16.821 2.350 1.00 0.00 C ATOM 174 O ARG A 12 0.857 17.777 2.018 1.00 0.00 O ATOM 175 CB ARG A 12 1.992 15.140 2.158 1.00 0.00 C ATOM 176 CG ARG A 12 2.379 15.073 3.619 1.00 0.00 C ATOM 177 CD ARG A 12 3.844 14.735 3.769 1.00 0.00 C ATOM 178 NE ARG A 12 4.270 14.771 5.169 1.00 0.00 N ATOM 179 CZ ARG A 12 5.280 15.508 5.634 1.00 0.00 C ATOM 180 NH1 ARG A 12 5.992 16.268 4.813 1.00 0.00 N ATOM 181 NH2 ARG A 12 5.573 15.486 6.929 1.00 0.00 N ATOM 0 H ARG A 12 0.970 14.960 -0.054 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.070 14.711 2.548 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.265 14.202 1.675 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.568 15.928 1.673 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.170 16.029 4.100 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.774 14.322 4.127 1.00 0.00 H new ATOM 0 HD2 ARG A 12 4.032 13.743 3.357 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.441 15.439 3.189 1.00 0.00 H new ATOM 0 HE ARG A 12 3.759 14.192 5.835 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.769 16.292 3.818 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.763 16.829 5.177 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.026 14.906 7.566 1.00 0.00 H new ATOM 0 HH22 ARG A 12 6.345 16.049 7.287 1.00 0.00 H new ATOM 195 N ALA A 13 -0.940 16.942 3.084 1.00 0.00 N ATOM 196 CA ALA A 13 -1.420 18.232 3.558 1.00 0.00 C ATOM 197 C ALA A 13 -0.630 18.710 4.777 1.00 0.00 C ATOM 198 O ALA A 13 -1.205 19.122 5.783 1.00 0.00 O ATOM 199 CB ALA A 13 -2.901 18.138 3.888 1.00 0.00 C ATOM 0 H ALA A 13 -1.520 16.152 3.367 1.00 0.00 H new ATOM 0 HA ALA A 13 -1.273 18.964 2.764 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.257 19.105 4.242 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.456 17.853 2.994 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.054 17.388 4.664 1.00 0.00 H new ATOM 205 N GLY A 14 0.693 18.636 4.683 1.00 0.00 N ATOM 206 CA GLY A 14 1.551 19.071 5.769 1.00 0.00 C ATOM 207 C GLY A 14 1.682 18.045 6.880 1.00 0.00 C ATOM 208 O GLY A 14 2.447 18.244 7.824 1.00 0.00 O ATOM 0 H GLY A 14 1.190 18.279 3.867 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.541 19.295 5.373 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.157 19.998 6.185 1.00 0.00 H new ATOM 212 N LYS A 15 0.940 16.950 6.779 1.00 0.00 N ATOM 213 CA LYS A 15 0.991 15.905 7.795 1.00 0.00 C ATOM 214 C LYS A 15 1.423 14.566 7.198 1.00 0.00 C ATOM 215 O LYS A 15 2.590 14.192 7.277 1.00 0.00 O ATOM 216 CB LYS A 15 -0.365 15.767 8.505 1.00 0.00 C ATOM 217 CG LYS A 15 -1.567 16.106 7.635 1.00 0.00 C ATOM 218 CD LYS A 15 -2.874 15.682 8.293 1.00 0.00 C ATOM 219 CE LYS A 15 -3.114 16.408 9.614 1.00 0.00 C ATOM 220 NZ LYS A 15 -4.480 16.163 10.149 1.00 0.00 N ATOM 0 H LYS A 15 0.299 16.762 6.008 1.00 0.00 H new ATOM 0 HA LYS A 15 1.739 16.199 8.532 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.470 14.744 8.866 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.371 16.416 9.381 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.587 17.179 7.443 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.468 15.611 6.669 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.703 15.882 7.614 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.859 14.606 8.469 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.375 16.081 10.346 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.969 17.479 9.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.598 16.675 11.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.187 16.498 9.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.611 15.144 10.312 1.00 0.00 H new ATOM 234 N LYS A 16 0.490 13.866 6.566 1.00 0.00 N ATOM 235 CA LYS A 16 0.776 12.563 5.978 1.00 0.00 C ATOM 236 C LYS A 16 -0.203 12.257 4.857 1.00 0.00 C ATOM 237 O LYS A 16 -1.016 13.103 4.486 1.00 0.00 O ATOM 238 CB LYS A 16 0.688 11.477 7.049 1.00 0.00 C ATOM 239 CG LYS A 16 -0.431 11.702 8.053 1.00 0.00 C ATOM 240 CD LYS A 16 -0.606 10.509 8.972 1.00 0.00 C ATOM 241 CE LYS A 16 -1.427 10.869 10.194 1.00 0.00 C ATOM 242 NZ LYS A 16 -1.861 9.662 10.945 1.00 0.00 N ATOM 0 H LYS A 16 -0.473 14.179 6.447 1.00 0.00 H new ATOM 0 HA LYS A 16 1.785 12.584 5.566 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.542 10.512 6.565 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.638 11.426 7.581 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.215 12.590 8.647 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.364 11.893 7.522 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.093 9.699 8.430 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.372 10.141 9.284 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.840 11.513 10.849 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.303 11.440 9.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.949 9.895 11.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.781 9.340 10.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.157 8.906 10.824 1.00 0.00 H new ATOM 256 N TYR A 17 -0.108 11.050 4.312 1.00 0.00 N ATOM 257 CA TYR A 17 -0.990 10.622 3.237 1.00 0.00 C ATOM 258 C TYR A 17 -2.229 9.971 3.822 1.00 0.00 C ATOM 259 O TYR A 17 -3.073 9.447 3.102 1.00 0.00 O ATOM 260 CB TYR A 17 -0.252 9.706 2.261 1.00 0.00 C ATOM 261 CG TYR A 17 1.093 10.284 1.885 1.00 0.00 C ATOM 262 CD1 TYR A 17 2.219 10.028 2.655 1.00 0.00 C ATOM 263 CD2 TYR A 17 1.224 11.121 0.788 1.00 0.00 C ATOM 264 CE1 TYR A 17 3.439 10.584 2.340 1.00 0.00 C ATOM 265 CE2 TYR A 17 2.447 11.679 0.459 1.00 0.00 C ATOM 266 CZ TYR A 17 3.552 11.407 1.244 1.00 0.00 C ATOM 267 OH TYR A 17 4.775 11.956 0.937 1.00 0.00 O ATOM 0 H TYR A 17 0.575 10.349 4.600 1.00 0.00 H new ATOM 0 HA TYR A 17 -1.312 11.490 2.662 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.116 8.723 2.712 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.854 9.564 1.364 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.137 9.381 3.516 1.00 0.00 H new ATOM 0 HD2 TYR A 17 0.358 11.341 0.181 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.304 10.374 2.952 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.537 12.322 -0.404 1.00 0.00 H new ATOM 0 HH TYR A 17 4.649 12.724 0.342 1.00 0.00 H new ATOM 277 N GLY A 18 -2.313 10.030 5.145 1.00 0.00 N ATOM 278 CA GLY A 18 -3.450 9.526 5.879 1.00 0.00 C ATOM 279 C GLY A 18 -3.836 8.090 5.617 1.00 0.00 C ATOM 280 O GLY A 18 -5.002 7.812 5.398 1.00 0.00 O ATOM 0 H GLY A 18 -1.586 10.433 5.736 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.245 9.636 6.944 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.309 10.157 5.653 1.00 0.00 H new ATOM 284 N PHE A 19 -2.887 7.184 5.644 1.00 0.00 N ATOM 285 CA PHE A 19 -3.203 5.761 5.471 1.00 0.00 C ATOM 286 C PHE A 19 -2.066 4.845 5.909 1.00 0.00 C ATOM 287 O PHE A 19 -0.884 5.163 5.810 1.00 0.00 O ATOM 288 CB PHE A 19 -3.622 5.427 4.038 1.00 0.00 C ATOM 289 CG PHE A 19 -2.487 5.298 3.068 1.00 0.00 C ATOM 290 CD1 PHE A 19 -1.798 6.409 2.620 1.00 0.00 C ATOM 291 CD2 PHE A 19 -2.104 4.047 2.614 1.00 0.00 C ATOM 292 CE1 PHE A 19 -0.748 6.272 1.729 1.00 0.00 C ATOM 293 CE2 PHE A 19 -1.059 3.904 1.729 1.00 0.00 C ATOM 294 CZ PHE A 19 -0.379 5.018 1.286 1.00 0.00 C ATOM 0 H PHE A 19 -1.897 7.390 5.782 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.053 5.575 6.128 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.183 4.492 4.046 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.300 6.203 3.682 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.081 7.391 2.968 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.633 3.171 2.959 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.218 7.146 1.380 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.773 2.922 1.383 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.442 4.910 0.593 1.00 0.00 H new ATOM 304 N THR A 20 -2.479 3.707 6.424 1.00 0.00 N ATOM 305 CA THR A 20 -1.577 2.671 6.938 1.00 0.00 C ATOM 306 C THR A 20 -1.240 1.604 5.879 1.00 0.00 C ATOM 307 O THR A 20 -2.129 0.876 5.440 1.00 0.00 O ATOM 308 CB THR A 20 -2.227 1.987 8.163 1.00 0.00 C ATOM 309 OG1 THR A 20 -2.523 2.968 9.167 1.00 0.00 O ATOM 310 CG2 THR A 20 -1.330 0.911 8.758 1.00 0.00 C ATOM 0 H THR A 20 -3.466 3.461 6.504 1.00 0.00 H new ATOM 0 HA THR A 20 -0.644 3.160 7.219 1.00 0.00 H new ATOM 0 HB THR A 20 -3.145 1.508 7.822 1.00 0.00 H new ATOM 0 HG1 THR A 20 -2.936 2.530 9.940 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.826 0.457 9.616 1.00 0.00 H new ATOM 0 HG22 THR A 20 -1.132 0.146 8.007 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.389 1.358 9.078 1.00 0.00 H new ATOM 318 N LEU A 21 0.033 1.520 5.468 1.00 0.00 N ATOM 319 CA LEU A 21 0.459 0.521 4.474 1.00 0.00 C ATOM 320 C LEU A 21 0.923 -0.769 5.150 1.00 0.00 C ATOM 321 O LEU A 21 2.114 -0.963 5.374 1.00 0.00 O ATOM 322 CB LEU A 21 1.589 1.056 3.575 1.00 0.00 C ATOM 323 CG LEU A 21 1.543 0.602 2.112 1.00 0.00 C ATOM 324 CD1 LEU A 21 0.168 0.071 1.732 1.00 0.00 C ATOM 325 CD2 LEU A 21 1.930 1.751 1.204 1.00 0.00 C ATOM 0 H LEU A 21 0.781 2.126 5.804 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.411 0.309 3.853 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.563 2.145 3.600 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.544 0.750 4.002 1.00 0.00 H new ATOM 0 HG LEU A 21 2.256 -0.213 1.990 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.174 -0.241 0.688 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.080 -0.782 2.364 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.576 0.855 1.872 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.895 1.422 0.166 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.234 2.577 1.346 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.940 2.082 1.446 1.00 0.00 H new ATOM 337 N ARG A 22 -0.021 -1.630 5.505 1.00 0.00 N ATOM 338 CA ARG A 22 0.306 -2.904 6.145 1.00 0.00 C ATOM 339 C ARG A 22 0.911 -3.886 5.143 1.00 0.00 C ATOM 340 O ARG A 22 0.500 -3.924 3.983 1.00 0.00 O ATOM 341 CB ARG A 22 -0.938 -3.519 6.782 1.00 0.00 C ATOM 342 CG ARG A 22 -0.793 -3.775 8.270 1.00 0.00 C ATOM 343 CD ARG A 22 -0.481 -2.495 9.027 1.00 0.00 C ATOM 344 NE ARG A 22 -0.695 -2.646 10.463 1.00 0.00 N ATOM 345 CZ ARG A 22 -0.230 -1.805 11.380 1.00 0.00 C ATOM 346 NH1 ARG A 22 0.515 -0.764 11.022 1.00 0.00 N ATOM 347 NH2 ARG A 22 -0.505 -2.008 12.659 1.00 0.00 N ATOM 0 H ARG A 22 -1.019 -1.473 5.362 1.00 0.00 H new ATOM 0 HA ARG A 22 1.044 -2.703 6.922 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.787 -2.855 6.617 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.166 -4.459 6.280 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.714 -4.212 8.656 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.001 -4.502 8.440 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.554 -2.207 8.842 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.108 -1.688 8.649 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.236 -3.449 10.783 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.733 -0.607 10.038 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.869 -0.122 11.731 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.072 -2.808 12.938 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.149 -1.364 13.366 1.00 0.00 H new ATOM 561 N VAL A 36 5.319 -10.643 -1.525 1.00 0.00 N ATOM 562 CA VAL A 36 5.178 -9.578 -0.546 1.00 0.00 C ATOM 563 C VAL A 36 4.263 -8.483 -1.074 1.00 0.00 C ATOM 564 O VAL A 36 4.645 -7.722 -1.967 1.00 0.00 O ATOM 565 CB VAL A 36 6.536 -8.962 -0.152 1.00 0.00 C ATOM 566 CG1 VAL A 36 6.418 -8.241 1.184 1.00 0.00 C ATOM 567 CG2 VAL A 36 7.623 -10.028 -0.097 1.00 0.00 C ATOM 0 HA VAL A 36 4.740 -10.028 0.345 1.00 0.00 H new ATOM 0 HB VAL A 36 6.819 -8.237 -0.915 1.00 0.00 H new ATOM 0 HG11 VAL A 36 7.383 -7.810 1.452 1.00 0.00 H new ATOM 0 HG12 VAL A 36 5.676 -7.447 1.105 1.00 0.00 H new ATOM 0 HG13 VAL A 36 6.111 -8.949 1.954 1.00 0.00 H new ATOM 0 HG21 VAL A 36 8.570 -9.567 0.183 1.00 0.00 H new ATOM 0 HG22 VAL A 36 7.355 -10.784 0.641 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.723 -10.497 -1.076 1.00 0.00 H new ATOM 577 N HIS A 37 3.059 -8.415 -0.529 1.00 0.00 N ATOM 578 CA HIS A 37 2.092 -7.412 -0.943 1.00 0.00 C ATOM 579 C HIS A 37 1.843 -6.433 0.191 1.00 0.00 C ATOM 580 O HIS A 37 2.384 -6.591 1.288 1.00 0.00 O ATOM 581 CB HIS A 37 0.765 -8.056 -1.363 1.00 0.00 C ATOM 582 CG HIS A 37 0.852 -8.894 -2.599 1.00 0.00 C ATOM 583 ND1 HIS A 37 1.556 -8.483 -3.702 1.00 0.00 N ATOM 584 CD2 HIS A 37 0.301 -10.102 -2.852 1.00 0.00 C ATOM 585 CE1 HIS A 37 1.422 -9.447 -4.593 1.00 0.00 C ATOM 586 NE2 HIS A 37 0.668 -10.448 -4.123 1.00 0.00 N ATOM 0 H HIS A 37 2.728 -9.044 0.203 1.00 0.00 H new ATOM 0 HA HIS A 37 2.505 -6.884 -1.803 1.00 0.00 H new ATOM 0 HB2 HIS A 37 0.399 -8.675 -0.544 1.00 0.00 H new ATOM 0 HB3 HIS A 37 0.027 -7.270 -1.522 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -0.312 -10.683 -2.179 1.00 0.00 H new ATOM 0 HE1 HIS A 37 1.865 -9.430 -5.578 1.00 0.00 H new ATOM 0 HE2 HIS A 37 0.416 -11.304 -4.617 1.00 0.00 H new ATOM 594 N HIS A 38 0.981 -5.459 -0.062 1.00 0.00 N ATOM 595 CA HIS A 38 0.647 -4.439 0.920 1.00 0.00 C ATOM 596 C HIS A 38 -0.786 -3.994 0.701 1.00 0.00 C ATOM 597 O HIS A 38 -1.296 -4.040 -0.421 1.00 0.00 O ATOM 598 CB HIS A 38 1.580 -3.222 0.805 1.00 0.00 C ATOM 599 CG HIS A 38 3.022 -3.532 1.049 1.00 0.00 C ATOM 600 ND1 HIS A 38 3.488 -3.831 2.301 1.00 0.00 N ATOM 601 CD2 HIS A 38 4.043 -3.602 0.168 1.00 0.00 C ATOM 602 CE1 HIS A 38 4.772 -4.086 2.154 1.00 0.00 C ATOM 603 NE2 HIS A 38 5.158 -3.962 0.879 1.00 0.00 N ATOM 0 H HIS A 38 0.494 -5.354 -0.952 1.00 0.00 H new ATOM 0 HA HIS A 38 0.768 -4.866 1.915 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.476 -2.791 -0.191 1.00 0.00 H new ATOM 0 HB3 HIS A 38 1.257 -2.462 1.517 1.00 0.00 H new ATOM 0 HD2 HIS A 38 3.991 -3.411 -0.894 1.00 0.00 H new ATOM 0 HE1 HIS A 38 5.432 -4.361 2.963 1.00 0.00 H new ATOM 0 HE2 HIS A 38 6.097 -4.107 0.509 1.00 0.00 H new ATOM 611 N MET A 39 -1.429 -3.539 1.758 1.00 0.00 N ATOM 612 CA MET A 39 -2.817 -3.113 1.676 1.00 0.00 C ATOM 613 C MET A 39 -3.071 -1.991 2.658 1.00 0.00 C ATOM 614 O MET A 39 -2.472 -1.954 3.736 1.00 0.00 O ATOM 615 CB MET A 39 -3.775 -4.266 2.007 1.00 0.00 C ATOM 616 CG MET A 39 -3.572 -5.527 1.180 1.00 0.00 C ATOM 617 SD MET A 39 -4.825 -6.785 1.500 1.00 0.00 S ATOM 618 CE MET A 39 -4.709 -6.939 3.281 1.00 0.00 C ATOM 0 H MET A 39 -1.014 -3.454 2.686 1.00 0.00 H new ATOM 0 HA MET A 39 -2.997 -2.778 0.655 1.00 0.00 H new ATOM 0 HB2 MET A 39 -3.664 -4.519 3.061 1.00 0.00 H new ATOM 0 HB3 MET A 39 -4.799 -3.919 1.868 1.00 0.00 H new ATOM 0 HG2 MET A 39 -3.587 -5.268 0.121 1.00 0.00 H new ATOM 0 HG3 MET A 39 -2.586 -5.941 1.393 1.00 0.00 H new ATOM 0 HE1 MET A 39 -5.006 -7.945 3.579 1.00 0.00 H new ATOM 0 HE2 MET A 39 -3.682 -6.755 3.596 1.00 0.00 H new ATOM 0 HE3 MET A 39 -5.369 -6.211 3.753 1.00 0.00 H new ATOM 628 N VAL A 40 -3.945 -1.076 2.282 1.00 0.00 N ATOM 629 CA VAL A 40 -4.277 0.036 3.145 1.00 0.00 C ATOM 630 C VAL A 40 -5.127 -0.464 4.309 1.00 0.00 C ATOM 631 O VAL A 40 -6.321 -0.746 4.173 1.00 0.00 O ATOM 632 CB VAL A 40 -4.977 1.184 2.389 1.00 0.00 C ATOM 633 CG1 VAL A 40 -6.139 0.670 1.561 1.00 0.00 C ATOM 634 CG2 VAL A 40 -5.438 2.257 3.358 1.00 0.00 C ATOM 0 H VAL A 40 -4.435 -1.083 1.387 1.00 0.00 H new ATOM 0 HA VAL A 40 -3.348 0.455 3.530 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.253 1.626 1.704 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -6.611 1.503 1.041 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -5.774 -0.054 0.832 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -6.868 0.191 2.215 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -5.929 3.059 2.806 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -6.139 1.825 4.072 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -4.577 2.659 3.892 1.00 0.00 H new ATOM 644 N TRP A 41 -4.474 -0.589 5.448 1.00 0.00 N ATOM 645 CA TRP A 41 -5.097 -1.082 6.662 1.00 0.00 C ATOM 646 C TRP A 41 -6.110 -0.096 7.204 1.00 0.00 C ATOM 647 O TRP A 41 -7.184 -0.474 7.665 1.00 0.00 O ATOM 648 CB TRP A 41 -4.018 -1.331 7.703 1.00 0.00 C ATOM 649 CG TRP A 41 -4.274 -2.528 8.546 1.00 0.00 C ATOM 650 CD1 TRP A 41 -4.417 -2.548 9.895 1.00 0.00 C ATOM 651 CD2 TRP A 41 -4.412 -3.880 8.099 1.00 0.00 C ATOM 652 NE1 TRP A 41 -4.638 -3.831 10.323 1.00 0.00 N ATOM 653 CE2 TRP A 41 -4.639 -4.670 9.237 1.00 0.00 C ATOM 654 CE3 TRP A 41 -4.364 -4.498 6.844 1.00 0.00 C ATOM 655 CZ2 TRP A 41 -4.821 -6.048 9.159 1.00 0.00 C ATOM 656 CZ3 TRP A 41 -4.544 -5.864 6.771 1.00 0.00 C ATOM 657 CH2 TRP A 41 -4.771 -6.626 7.922 1.00 0.00 C ATOM 0 H TRP A 41 -3.489 -0.350 5.558 1.00 0.00 H new ATOM 0 HA TRP A 41 -5.623 -2.008 6.431 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -3.059 -1.449 7.199 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -3.935 -0.455 8.346 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -4.364 -1.681 10.537 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -4.779 -4.116 11.292 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -4.190 -3.917 5.950 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -4.996 -6.640 10.046 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -4.509 -6.353 5.809 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -4.910 -7.693 7.831 1.00 0.00 H new ATOM 668 N HIS A 42 -5.758 1.170 7.129 1.00 0.00 N ATOM 669 CA HIS A 42 -6.616 2.235 7.612 1.00 0.00 C ATOM 670 C HIS A 42 -6.238 3.531 6.947 1.00 0.00 C ATOM 671 O HIS A 42 -5.069 3.903 6.926 1.00 0.00 O ATOM 672 CB HIS A 42 -6.469 2.394 9.122 1.00 0.00 C ATOM 673 CG HIS A 42 -7.719 2.861 9.807 1.00 0.00 C ATOM 674 ND1 HIS A 42 -8.484 2.012 10.569 1.00 0.00 N ATOM 675 CD2 HIS A 42 -8.284 4.093 9.819 1.00 0.00 C ATOM 676 CE1 HIS A 42 -9.488 2.741 11.029 1.00 0.00 C ATOM 677 NE2 HIS A 42 -9.408 4.006 10.599 1.00 0.00 N ATOM 0 H HIS A 42 -4.874 1.491 6.734 1.00 0.00 H new ATOM 0 HA HIS A 42 -7.649 1.981 7.375 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -6.166 1.439 9.551 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -5.667 3.103 9.327 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -7.919 4.974 9.312 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -10.272 2.364 11.669 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -10.059 4.762 10.811 1.00 0.00 H new ATOM 685 N VAL A 43 -7.218 4.200 6.387 1.00 0.00 N ATOM 686 CA VAL A 43 -6.974 5.462 5.731 1.00 0.00 C ATOM 687 C VAL A 43 -7.866 6.547 6.318 1.00 0.00 C ATOM 688 O VAL A 43 -9.085 6.392 6.431 1.00 0.00 O ATOM 689 CB VAL A 43 -7.143 5.355 4.202 1.00 0.00 C ATOM 690 CG1 VAL A 43 -8.483 4.769 3.843 1.00 0.00 C ATOM 691 CG2 VAL A 43 -6.960 6.699 3.531 1.00 0.00 C ATOM 0 H VAL A 43 -8.190 3.892 6.373 1.00 0.00 H new ATOM 0 HA VAL A 43 -5.936 5.740 5.913 1.00 0.00 H new ATOM 0 HB VAL A 43 -6.365 4.684 3.837 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -8.574 4.706 2.759 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -8.571 3.771 4.273 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -9.276 5.405 4.237 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -7.086 6.588 2.454 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -7.702 7.400 3.913 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -5.960 7.078 3.743 1.00 0.00 H new ATOM 701 N GLU A 44 -7.217 7.613 6.738 1.00 0.00 N ATOM 702 CA GLU A 44 -7.866 8.753 7.346 1.00 0.00 C ATOM 703 C GLU A 44 -8.718 9.524 6.344 1.00 0.00 C ATOM 704 O GLU A 44 -8.224 10.008 5.323 1.00 0.00 O ATOM 705 CB GLU A 44 -6.802 9.656 7.956 1.00 0.00 C ATOM 706 CG GLU A 44 -6.480 9.307 9.399 1.00 0.00 C ATOM 707 CD GLU A 44 -5.097 9.757 9.814 1.00 0.00 C ATOM 708 OE1 GLU A 44 -4.903 10.968 10.045 1.00 0.00 O ATOM 709 OE2 GLU A 44 -4.196 8.895 9.920 1.00 0.00 O ATOM 0 H GLU A 44 -6.204 7.712 6.664 1.00 0.00 H new ATOM 0 HA GLU A 44 -8.542 8.397 8.124 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -5.892 9.588 7.360 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -7.140 10.691 7.906 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -7.219 9.768 10.054 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -6.563 8.229 9.535 1.00 0.00 H new ATOM 716 N ASP A 45 -9.995 9.662 6.667 1.00 0.00 N ATOM 717 CA ASP A 45 -10.949 10.371 5.822 1.00 0.00 C ATOM 718 C ASP A 45 -10.933 11.867 6.119 1.00 0.00 C ATOM 719 O ASP A 45 -11.876 12.586 5.793 1.00 0.00 O ATOM 720 CB ASP A 45 -12.360 9.813 6.041 1.00 0.00 C ATOM 721 CG ASP A 45 -12.829 9.943 7.480 1.00 0.00 C ATOM 722 OD1 ASP A 45 -12.172 9.379 8.382 1.00 0.00 O ATOM 723 OD2 ASP A 45 -13.857 10.604 7.718 1.00 0.00 O ATOM 0 H ASP A 45 -10.401 9.286 7.523 1.00 0.00 H new ATOM 0 HA ASP A 45 -10.659 10.223 4.782 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -13.058 10.337 5.388 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -12.379 8.762 5.751 1.00 0.00 H new ATOM 728 N GLY A 46 -9.847 12.328 6.722 1.00 0.00 N ATOM 729 CA GLY A 46 -9.720 13.726 7.074 1.00 0.00 C ATOM 730 C GLY A 46 -9.286 14.606 5.921 1.00 0.00 C ATOM 731 O GLY A 46 -9.487 15.818 5.965 1.00 0.00 O ATOM 0 H GLY A 46 -9.045 11.752 6.976 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -10.677 14.085 7.453 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -8.999 13.823 7.886 1.00 0.00 H new ATOM 735 N GLY A 47 -8.698 14.023 4.884 1.00 0.00 N ATOM 736 CA GLY A 47 -8.259 14.840 3.771 1.00 0.00 C ATOM 737 C GLY A 47 -7.356 14.127 2.775 1.00 0.00 C ATOM 738 O GLY A 47 -7.589 14.231 1.574 1.00 0.00 O ATOM 0 H GLY A 47 -8.520 13.023 4.794 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -9.137 15.212 3.243 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -7.730 15.709 4.162 1.00 0.00 H new ATOM 742 N PRO A 48 -6.289 13.437 3.233 1.00 0.00 N ATOM 743 CA PRO A 48 -5.343 12.725 2.343 1.00 0.00 C ATOM 744 C PRO A 48 -5.941 11.607 1.463 1.00 0.00 C ATOM 745 O PRO A 48 -6.979 11.777 0.818 1.00 0.00 O ATOM 746 CB PRO A 48 -4.350 12.123 3.329 1.00 0.00 C ATOM 747 CG PRO A 48 -4.405 13.013 4.505 1.00 0.00 C ATOM 748 CD PRO A 48 -5.852 13.342 4.644 1.00 0.00 C ATOM 0 HA PRO A 48 -4.937 13.419 1.607 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -4.623 11.101 3.592 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -3.346 12.086 2.907 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -4.021 12.519 5.397 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -3.805 13.910 4.354 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -6.395 12.568 5.187 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -6.007 14.277 5.182 1.00 0.00 H new ATOM 756 N ALA A 49 -5.256 10.456 1.472 1.00 0.00 N ATOM 757 CA ALA A 49 -5.595 9.283 0.662 1.00 0.00 C ATOM 758 C ALA A 49 -7.094 8.990 0.548 1.00 0.00 C ATOM 759 O ALA A 49 -7.571 8.693 -0.544 1.00 0.00 O ATOM 760 CB ALA A 49 -4.836 8.055 1.178 1.00 0.00 C ATOM 0 H ALA A 49 -4.432 10.313 2.057 1.00 0.00 H new ATOM 0 HA ALA A 49 -5.281 9.522 -0.354 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -5.093 7.187 0.571 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -3.763 8.237 1.115 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -5.111 7.867 2.216 1.00 0.00 H new ATOM 766 N SER A 50 -7.845 9.114 1.634 1.00 0.00 N ATOM 767 CA SER A 50 -9.275 8.807 1.593 1.00 0.00 C ATOM 768 C SER A 50 -10.037 9.732 0.649 1.00 0.00 C ATOM 769 O SER A 50 -10.663 9.275 -0.311 1.00 0.00 O ATOM 770 CB SER A 50 -9.876 8.896 2.987 1.00 0.00 C ATOM 771 OG SER A 50 -10.022 7.612 3.569 1.00 0.00 O ATOM 0 H SER A 50 -7.498 9.420 2.543 1.00 0.00 H new ATOM 0 HA SER A 50 -9.371 7.790 1.214 1.00 0.00 H new ATOM 0 HB2 SER A 50 -9.240 9.514 3.620 1.00 0.00 H new ATOM 0 HB3 SER A 50 -10.848 9.387 2.935 1.00 0.00 H new ATOM 0 HG SER A 50 -10.409 7.701 4.465 1.00 0.00 H new ATOM 777 N GLU A 51 -9.978 11.025 0.924 1.00 0.00 N ATOM 778 CA GLU A 51 -10.676 12.021 0.114 1.00 0.00 C ATOM 779 C GLU A 51 -10.131 12.043 -1.304 1.00 0.00 C ATOM 780 O GLU A 51 -10.794 12.502 -2.238 1.00 0.00 O ATOM 781 CB GLU A 51 -10.558 13.397 0.760 1.00 0.00 C ATOM 782 CG GLU A 51 -10.993 13.404 2.213 1.00 0.00 C ATOM 783 CD GLU A 51 -11.930 14.546 2.533 1.00 0.00 C ATOM 784 OE1 GLU A 51 -11.445 15.666 2.795 1.00 0.00 O ATOM 785 OE2 GLU A 51 -13.159 14.335 2.512 1.00 0.00 O ATOM 0 H GLU A 51 -9.452 11.415 1.706 1.00 0.00 H new ATOM 0 HA GLU A 51 -11.730 11.749 0.062 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -9.525 13.737 0.693 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -11.165 14.109 0.201 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -11.484 12.459 2.446 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -10.112 13.471 2.852 1.00 0.00 H new ATOM 792 N ALA A 52 -8.910 11.556 -1.445 1.00 0.00 N ATOM 793 CA ALA A 52 -8.252 11.481 -2.737 1.00 0.00 C ATOM 794 C ALA A 52 -8.880 10.387 -3.592 1.00 0.00 C ATOM 795 O ALA A 52 -8.829 10.441 -4.819 1.00 0.00 O ATOM 796 CB ALA A 52 -6.764 11.227 -2.554 1.00 0.00 C ATOM 0 H ALA A 52 -8.349 11.203 -0.670 1.00 0.00 H new ATOM 0 HA ALA A 52 -8.381 12.434 -3.251 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -6.281 11.173 -3.530 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -6.324 12.040 -1.977 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -6.618 10.286 -2.024 1.00 0.00 H new ATOM 802 N GLY A 53 -9.463 9.388 -2.935 1.00 0.00 N ATOM 803 CA GLY A 53 -10.098 8.304 -3.651 1.00 0.00 C ATOM 804 C GLY A 53 -9.756 6.935 -3.090 1.00 0.00 C ATOM 805 O GLY A 53 -10.391 5.940 -3.440 1.00 0.00 O ATOM 0 H GLY A 53 -9.505 9.313 -1.919 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -11.179 8.442 -3.622 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -9.800 8.345 -4.699 1.00 0.00 H new ATOM 809 N LEU A 54 -8.748 6.875 -2.226 1.00 0.00 N ATOM 810 CA LEU A 54 -8.329 5.610 -1.638 1.00 0.00 C ATOM 811 C LEU A 54 -9.366 5.073 -0.666 1.00 0.00 C ATOM 812 O LEU A 54 -9.646 5.678 0.371 1.00 0.00 O ATOM 813 CB LEU A 54 -6.977 5.745 -0.930 1.00 0.00 C ATOM 814 CG LEU A 54 -6.101 4.492 -0.954 1.00 0.00 C ATOM 815 CD1 LEU A 54 -4.798 4.725 -0.213 1.00 0.00 C ATOM 816 CD2 LEU A 54 -6.825 3.314 -0.353 1.00 0.00 C ATOM 0 H LEU A 54 -8.209 7.685 -1.919 1.00 0.00 H new ATOM 0 HA LEU A 54 -8.226 4.901 -2.459 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -6.424 6.564 -1.390 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -7.155 6.024 0.108 1.00 0.00 H new ATOM 0 HG LEU A 54 -5.877 4.270 -1.997 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -4.194 3.818 -0.245 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -4.252 5.542 -0.685 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -5.011 4.983 0.825 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -6.179 2.436 -0.383 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -7.087 3.537 0.681 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -7.733 3.116 -0.922 1.00 0.00 H new ATOM 828 N ARG A 55 -9.933 3.937 -1.022 1.00 0.00 N ATOM 829 CA ARG A 55 -10.912 3.274 -0.181 1.00 0.00 C ATOM 830 C ARG A 55 -10.215 2.239 0.702 1.00 0.00 C ATOM 831 O ARG A 55 -9.491 1.378 0.201 1.00 0.00 O ATOM 832 CB ARG A 55 -12.022 2.626 -1.027 1.00 0.00 C ATOM 833 CG ARG A 55 -11.524 1.734 -2.159 1.00 0.00 C ATOM 834 CD ARG A 55 -11.575 0.260 -1.779 1.00 0.00 C ATOM 835 NE ARG A 55 -12.931 -0.182 -1.447 1.00 0.00 N ATOM 836 CZ ARG A 55 -13.532 -1.238 -1.998 1.00 0.00 C ATOM 837 NH1 ARG A 55 -12.935 -1.925 -2.967 1.00 0.00 N ATOM 838 NH2 ARG A 55 -14.745 -1.595 -1.600 1.00 0.00 N ATOM 0 H ARG A 55 -9.731 3.450 -1.895 1.00 0.00 H new ATOM 0 HA ARG A 55 -11.387 4.018 0.459 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -12.661 2.034 -0.371 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -12.644 3.415 -1.451 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -12.131 1.902 -3.048 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -10.501 2.009 -2.415 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -11.192 -0.339 -2.605 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -10.919 0.084 -0.927 1.00 0.00 H new ATOM 0 HE ARG A 55 -13.449 0.352 -0.749 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -12.010 -1.646 -3.295 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -13.402 -2.731 -3.383 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -15.220 -1.062 -0.872 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -15.203 -2.403 -2.022 1.00 0.00 H new ATOM 852 N GLN A 56 -10.384 2.362 2.012 1.00 0.00 N ATOM 853 CA GLN A 56 -9.788 1.426 2.966 1.00 0.00 C ATOM 854 C GLN A 56 -10.061 -0.033 2.582 1.00 0.00 C ATOM 855 O GLN A 56 -11.138 -0.366 2.076 1.00 0.00 O ATOM 856 CB GLN A 56 -10.333 1.700 4.361 1.00 0.00 C ATOM 857 CG GLN A 56 -9.559 1.038 5.460 1.00 0.00 C ATOM 858 CD GLN A 56 -9.823 1.668 6.810 1.00 0.00 C ATOM 859 OE1 GLN A 56 -9.976 2.885 6.916 1.00 0.00 O ATOM 860 NE2 GLN A 56 -9.884 0.849 7.846 1.00 0.00 N ATOM 0 H GLN A 56 -10.933 3.105 2.444 1.00 0.00 H new ATOM 0 HA GLN A 56 -8.709 1.577 2.950 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -10.339 2.776 4.532 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -11.369 1.364 4.407 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -9.819 -0.020 5.498 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -8.494 1.096 5.237 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -9.751 -0.153 7.712 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -10.064 1.220 8.779 1.00 0.00 H new ATOM 869 N GLY A 57 -9.081 -0.897 2.827 1.00 0.00 N ATOM 870 CA GLY A 57 -9.229 -2.305 2.505 1.00 0.00 C ATOM 871 C GLY A 57 -8.793 -2.632 1.087 1.00 0.00 C ATOM 872 O GLY A 57 -8.962 -3.761 0.626 1.00 0.00 O ATOM 0 H GLY A 57 -8.184 -0.646 3.244 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -8.642 -2.897 3.207 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -10.271 -2.596 2.636 1.00 0.00 H new ATOM 876 N ASP A 58 -8.242 -1.645 0.395 1.00 0.00 N ATOM 877 CA ASP A 58 -7.775 -1.835 -0.974 1.00 0.00 C ATOM 878 C ASP A 58 -6.344 -2.359 -0.987 1.00 0.00 C ATOM 879 O ASP A 58 -5.528 -1.993 -0.136 1.00 0.00 O ATOM 880 CB ASP A 58 -7.847 -0.519 -1.749 1.00 0.00 C ATOM 881 CG ASP A 58 -8.200 -0.735 -3.204 1.00 0.00 C ATOM 882 OD1 ASP A 58 -7.985 -1.857 -3.704 1.00 0.00 O ATOM 883 OD2 ASP A 58 -8.697 0.215 -3.853 1.00 0.00 O ATOM 0 H ASP A 58 -8.106 -0.702 0.759 1.00 0.00 H new ATOM 0 HA ASP A 58 -8.423 -2.569 -1.453 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -8.590 0.132 -1.289 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -6.888 -0.006 -1.681 1.00 0.00 H new ATOM 888 N LEU A 59 -6.048 -3.224 -1.946 1.00 0.00 N ATOM 889 CA LEU A 59 -4.717 -3.793 -2.079 1.00 0.00 C ATOM 890 C LEU A 59 -3.893 -2.938 -3.028 1.00 0.00 C ATOM 891 O LEU A 59 -4.368 -2.547 -4.094 1.00 0.00 O ATOM 892 CB LEU A 59 -4.795 -5.239 -2.587 1.00 0.00 C ATOM 893 CG LEU A 59 -3.521 -5.774 -3.251 1.00 0.00 C ATOM 894 CD1 LEU A 59 -2.534 -6.285 -2.213 1.00 0.00 C ATOM 895 CD2 LEU A 59 -3.860 -6.868 -4.247 1.00 0.00 C ATOM 0 H LEU A 59 -6.716 -3.548 -2.646 1.00 0.00 H new ATOM 0 HA LEU A 59 -4.236 -3.806 -1.101 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -5.046 -5.888 -1.748 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -5.614 -5.311 -3.302 1.00 0.00 H new ATOM 0 HG LEU A 59 -3.049 -4.950 -3.786 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -1.640 -6.658 -2.713 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -2.260 -5.472 -1.540 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -2.993 -7.091 -1.641 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -2.944 -7.236 -4.709 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -4.361 -7.687 -3.731 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -4.519 -6.467 -5.017 1.00 0.00 H new ATOM 907 N ILE A 60 -2.666 -2.644 -2.636 1.00 0.00 N ATOM 908 CA ILE A 60 -1.788 -1.823 -3.448 1.00 0.00 C ATOM 909 C ILE A 60 -0.957 -2.702 -4.369 1.00 0.00 C ATOM 910 O ILE A 60 -0.300 -3.639 -3.921 1.00 0.00 O ATOM 911 CB ILE A 60 -0.852 -0.941 -2.583 1.00 0.00 C ATOM 912 CG1 ILE A 60 -1.649 0.103 -1.794 1.00 0.00 C ATOM 913 CG2 ILE A 60 0.179 -0.242 -3.459 1.00 0.00 C ATOM 914 CD1 ILE A 60 -2.390 -0.440 -0.592 1.00 0.00 C ATOM 0 H ILE A 60 -2.255 -2.963 -1.758 1.00 0.00 H new ATOM 0 HA ILE A 60 -2.418 -1.159 -4.040 1.00 0.00 H new ATOM 0 HB ILE A 60 -0.341 -1.594 -1.876 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -0.966 0.884 -1.460 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -2.368 0.573 -2.465 1.00 0.00 H new ATOM 0 HG21 ILE A 60 0.828 0.373 -2.836 1.00 0.00 H new ATOM 0 HG22 ILE A 60 0.778 -0.988 -3.982 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -0.330 0.390 -4.187 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -2.924 0.371 -0.097 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -3.102 -1.199 -0.916 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -1.678 -0.883 0.104 1.00 0.00 H new ATOM 926 N THR A 61 -1.024 -2.417 -5.657 1.00 0.00 N ATOM 927 CA THR A 61 -0.281 -3.175 -6.645 1.00 0.00 C ATOM 928 C THR A 61 0.968 -2.416 -7.087 1.00 0.00 C ATOM 929 O THR A 61 2.033 -3.002 -7.306 1.00 0.00 O ATOM 930 CB THR A 61 -1.161 -3.477 -7.876 1.00 0.00 C ATOM 931 OG1 THR A 61 -1.479 -2.258 -8.564 1.00 0.00 O ATOM 932 CG2 THR A 61 -2.452 -4.168 -7.457 1.00 0.00 C ATOM 0 H THR A 61 -1.589 -1.661 -6.044 1.00 0.00 H new ATOM 0 HA THR A 61 0.021 -4.115 -6.182 1.00 0.00 H new ATOM 0 HB THR A 61 -0.603 -4.138 -8.540 1.00 0.00 H new ATOM 0 HG1 THR A 61 -0.737 -2.013 -9.156 1.00 0.00 H new ATOM 0 HG21 THR A 61 -3.058 -4.372 -8.339 1.00 0.00 H new ATOM 0 HG22 THR A 61 -2.216 -5.106 -6.954 1.00 0.00 H new ATOM 0 HG23 THR A 61 -3.007 -3.521 -6.777 1.00 0.00 H new ATOM 940 N HIS A 62 0.834 -1.098 -7.200 1.00 0.00 N ATOM 941 CA HIS A 62 1.933 -0.250 -7.642 1.00 0.00 C ATOM 942 C HIS A 62 1.954 1.064 -6.877 1.00 0.00 C ATOM 943 O HIS A 62 0.940 1.495 -6.335 1.00 0.00 O ATOM 944 CB HIS A 62 1.793 0.068 -9.135 1.00 0.00 C ATOM 945 CG HIS A 62 1.784 -1.134 -10.032 1.00 0.00 C ATOM 946 ND1 HIS A 62 0.605 -1.698 -10.462 1.00 0.00 N ATOM 947 CD2 HIS A 62 2.820 -1.828 -10.550 1.00 0.00 C ATOM 948 CE1 HIS A 62 0.953 -2.717 -11.231 1.00 0.00 C ATOM 949 NE2 HIS A 62 2.285 -2.833 -11.313 1.00 0.00 N ATOM 0 H HIS A 62 -0.028 -0.594 -6.991 1.00 0.00 H new ATOM 0 HA HIS A 62 2.859 -0.795 -7.456 1.00 0.00 H new ATOM 0 HB2 HIS A 62 0.870 0.627 -9.289 1.00 0.00 H new ATOM 0 HB3 HIS A 62 2.614 0.721 -9.432 1.00 0.00 H new ATOM 0 HD2 HIS A 62 3.870 -1.629 -10.393 1.00 0.00 H new ATOM 0 HE1 HIS A 62 0.253 -3.371 -11.729 1.00 0.00 H new ATOM 0 HE2 HIS A 62 2.802 -3.535 -11.842 1.00 0.00 H new ATOM 957 N VAL A 63 3.113 1.698 -6.845 1.00 0.00 N ATOM 958 CA VAL A 63 3.266 2.983 -6.187 1.00 0.00 C ATOM 959 C VAL A 63 4.255 3.841 -6.969 1.00 0.00 C ATOM 960 O VAL A 63 5.382 3.424 -7.223 1.00 0.00 O ATOM 961 CB VAL A 63 3.718 2.838 -4.714 1.00 0.00 C ATOM 962 CG1 VAL A 63 5.083 2.171 -4.599 1.00 0.00 C ATOM 963 CG2 VAL A 63 3.721 4.195 -4.028 1.00 0.00 C ATOM 0 H VAL A 63 3.968 1.340 -7.271 1.00 0.00 H new ATOM 0 HA VAL A 63 2.291 3.469 -6.170 1.00 0.00 H new ATOM 0 HB VAL A 63 3.001 2.189 -4.211 1.00 0.00 H new ATOM 0 HG11 VAL A 63 5.361 2.090 -3.548 1.00 0.00 H new ATOM 0 HG12 VAL A 63 5.040 1.176 -5.041 1.00 0.00 H new ATOM 0 HG13 VAL A 63 5.826 2.770 -5.125 1.00 0.00 H new ATOM 0 HG21 VAL A 63 4.041 4.079 -2.993 1.00 0.00 H new ATOM 0 HG22 VAL A 63 4.408 4.864 -4.547 1.00 0.00 H new ATOM 0 HG23 VAL A 63 2.716 4.617 -4.052 1.00 0.00 H new ATOM 973 N ASN A 64 3.801 5.014 -7.403 1.00 0.00 N ATOM 974 CA ASN A 64 4.635 5.938 -8.180 1.00 0.00 C ATOM 975 C ASN A 64 5.170 5.251 -9.442 1.00 0.00 C ATOM 976 O ASN A 64 6.223 5.616 -9.964 1.00 0.00 O ATOM 977 CB ASN A 64 5.806 6.446 -7.326 1.00 0.00 C ATOM 978 CG ASN A 64 6.289 7.825 -7.743 1.00 0.00 C ATOM 979 OD1 ASN A 64 6.072 8.264 -8.873 1.00 0.00 O ATOM 980 ND2 ASN A 64 6.960 8.514 -6.834 1.00 0.00 N ATOM 0 H ASN A 64 2.854 5.352 -7.230 1.00 0.00 H new ATOM 0 HA ASN A 64 4.019 6.786 -8.478 1.00 0.00 H new ATOM 0 HB2 ASN A 64 5.500 6.475 -6.280 1.00 0.00 H new ATOM 0 HB3 ASN A 64 6.634 5.740 -7.397 1.00 0.00 H new ATOM 0 HD21 ASN A 64 7.317 9.442 -7.059 1.00 0.00 H new ATOM 0 HD22 ASN A 64 7.120 8.117 -5.908 1.00 0.00 H new ATOM 987 N GLY A 65 4.428 4.256 -9.928 1.00 0.00 N ATOM 988 CA GLY A 65 4.848 3.519 -11.106 1.00 0.00 C ATOM 989 C GLY A 65 5.970 2.555 -10.789 1.00 0.00 C ATOM 990 O GLY A 65 6.926 2.420 -11.552 1.00 0.00 O ATOM 0 H GLY A 65 3.543 3.949 -9.525 1.00 0.00 H new ATOM 0 HA2 GLY A 65 4.000 2.969 -11.514 1.00 0.00 H new ATOM 0 HA3 GLY A 65 5.175 4.218 -11.876 1.00 0.00 H new ATOM 994 N GLU A 66 5.827 1.866 -9.670 1.00 0.00 N ATOM 995 CA GLU A 66 6.803 0.927 -9.203 1.00 0.00 C ATOM 996 C GLU A 66 6.118 -0.170 -8.401 1.00 0.00 C ATOM 997 O GLU A 66 5.636 0.071 -7.294 1.00 0.00 O ATOM 998 CB GLU A 66 7.795 1.661 -8.319 1.00 0.00 C ATOM 999 CG GLU A 66 9.182 1.037 -8.283 1.00 0.00 C ATOM 1000 CD GLU A 66 9.816 0.916 -9.652 1.00 0.00 C ATOM 1001 OE1 GLU A 66 9.457 -0.017 -10.396 1.00 0.00 O ATOM 1002 OE2 GLU A 66 10.691 1.747 -9.987 1.00 0.00 O ATOM 0 H GLU A 66 5.014 1.952 -9.060 1.00 0.00 H new ATOM 0 HA GLU A 66 7.320 0.475 -10.050 1.00 0.00 H new ATOM 0 HB2 GLU A 66 7.881 2.690 -8.667 1.00 0.00 H new ATOM 0 HB3 GLU A 66 7.400 1.699 -7.304 1.00 0.00 H new ATOM 0 HG2 GLU A 66 9.827 1.638 -7.642 1.00 0.00 H new ATOM 0 HG3 GLU A 66 9.117 0.047 -7.831 1.00 0.00 H new ATOM 1009 N PRO A 67 5.980 -1.354 -9.016 1.00 0.00 N ATOM 1010 CA PRO A 67 5.400 -2.530 -8.396 1.00 0.00 C ATOM 1011 C PRO A 67 5.868 -2.691 -6.963 1.00 0.00 C ATOM 1012 O PRO A 67 7.066 -2.688 -6.671 1.00 0.00 O ATOM 1013 CB PRO A 67 5.921 -3.686 -9.249 1.00 0.00 C ATOM 1014 CG PRO A 67 6.272 -3.094 -10.574 1.00 0.00 C ATOM 1015 CD PRO A 67 6.351 -1.598 -10.400 1.00 0.00 C ATOM 0 HA PRO A 67 4.312 -2.476 -8.354 1.00 0.00 H new ATOM 0 HB2 PRO A 67 6.792 -4.151 -8.786 1.00 0.00 H new ATOM 0 HB3 PRO A 67 5.164 -4.463 -9.357 1.00 0.00 H new ATOM 0 HG2 PRO A 67 7.224 -3.489 -10.929 1.00 0.00 H new ATOM 0 HG3 PRO A 67 5.521 -3.353 -11.320 1.00 0.00 H new ATOM 0 HD2 PRO A 67 7.356 -1.230 -10.609 1.00 0.00 H new ATOM 0 HD3 PRO A 67 5.675 -1.086 -11.085 1.00 0.00 H new ATOM 1023 N VAL A 68 4.908 -2.851 -6.090 1.00 0.00 N ATOM 1024 CA VAL A 68 5.175 -2.991 -4.665 1.00 0.00 C ATOM 1025 C VAL A 68 5.450 -4.435 -4.350 1.00 0.00 C ATOM 1026 O VAL A 68 5.890 -4.796 -3.262 1.00 0.00 O ATOM 1027 CB VAL A 68 3.996 -2.496 -3.806 1.00 0.00 C ATOM 1028 CG1 VAL A 68 3.707 -1.029 -4.084 1.00 0.00 C ATOM 1029 CG2 VAL A 68 2.756 -3.342 -4.048 1.00 0.00 C ATOM 0 H VAL A 68 3.919 -2.889 -6.336 1.00 0.00 H new ATOM 0 HA VAL A 68 6.042 -2.376 -4.426 1.00 0.00 H new ATOM 0 HB VAL A 68 4.276 -2.597 -2.757 1.00 0.00 H new ATOM 0 HG11 VAL A 68 2.871 -0.700 -3.467 1.00 0.00 H new ATOM 0 HG12 VAL A 68 4.589 -0.433 -3.848 1.00 0.00 H new ATOM 0 HG13 VAL A 68 3.454 -0.901 -5.136 1.00 0.00 H new ATOM 0 HG21 VAL A 68 1.937 -2.973 -3.430 1.00 0.00 H new ATOM 0 HG22 VAL A 68 2.473 -3.281 -5.099 1.00 0.00 H new ATOM 0 HG23 VAL A 68 2.967 -4.379 -3.789 1.00 0.00 H new ATOM 1039 N HIS A 69 5.158 -5.232 -5.343 1.00 0.00 N ATOM 1040 CA HIS A 69 5.321 -6.647 -5.327 1.00 0.00 C ATOM 1041 C HIS A 69 6.750 -7.046 -4.964 1.00 0.00 C ATOM 1042 O HIS A 69 7.641 -7.046 -5.815 1.00 0.00 O ATOM 1043 CB HIS A 69 4.943 -7.124 -6.715 1.00 0.00 C ATOM 1044 CG HIS A 69 3.463 -7.204 -6.937 1.00 0.00 C ATOM 1045 ND1 HIS A 69 2.922 -8.077 -7.845 1.00 0.00 N ATOM 1046 CD2 HIS A 69 2.463 -6.501 -6.347 1.00 0.00 C ATOM 1047 CE1 HIS A 69 1.614 -7.892 -7.789 1.00 0.00 C ATOM 1048 NE2 HIS A 69 1.286 -6.947 -6.896 1.00 0.00 N ATOM 0 H HIS A 69 4.782 -4.887 -6.226 1.00 0.00 H new ATOM 0 HA HIS A 69 4.690 -7.107 -4.567 1.00 0.00 H new ATOM 0 HB2 HIS A 69 5.377 -6.450 -7.453 1.00 0.00 H new ATOM 0 HB3 HIS A 69 5.382 -8.107 -6.885 1.00 0.00 H new ATOM 0 HD2 HIS A 69 2.572 -5.738 -5.591 1.00 0.00 H new ATOM 0 HE1 HIS A 69 0.898 -8.435 -8.388 1.00 0.00 H new ATOM 0 HE2 HIS A 69 0.346 -6.623 -6.669 1.00 0.00 H new ATOM 1056 N GLY A 70 6.965 -7.362 -3.694 1.00 0.00 N ATOM 1057 CA GLY A 70 8.285 -7.753 -3.241 1.00 0.00 C ATOM 1058 C GLY A 70 8.903 -6.746 -2.290 1.00 0.00 C ATOM 1059 O GLY A 70 9.894 -7.046 -1.622 1.00 0.00 O ATOM 0 H GLY A 70 6.248 -7.354 -2.969 1.00 0.00 H new ATOM 0 HA2 GLY A 70 8.222 -8.722 -2.746 1.00 0.00 H new ATOM 0 HA3 GLY A 70 8.938 -7.878 -4.105 1.00 0.00 H new ATOM 1063 N LEU A 71 8.322 -5.555 -2.223 1.00 0.00 N ATOM 1064 CA LEU A 71 8.831 -4.506 -1.347 1.00 0.00 C ATOM 1065 C LEU A 71 8.481 -4.811 0.103 1.00 0.00 C ATOM 1066 O LEU A 71 7.422 -5.364 0.385 1.00 0.00 O ATOM 1067 CB LEU A 71 8.246 -3.138 -1.721 1.00 0.00 C ATOM 1068 CG LEU A 71 8.633 -2.586 -3.098 1.00 0.00 C ATOM 1069 CD1 LEU A 71 8.137 -1.154 -3.244 1.00 0.00 C ATOM 1070 CD2 LEU A 71 10.140 -2.653 -3.308 1.00 0.00 C ATOM 0 H LEU A 71 7.499 -5.291 -2.764 1.00 0.00 H new ATOM 0 HA LEU A 71 9.914 -4.475 -1.469 1.00 0.00 H new ATOM 0 HB2 LEU A 71 7.159 -3.206 -1.673 1.00 0.00 H new ATOM 0 HB3 LEU A 71 8.554 -2.416 -0.964 1.00 0.00 H new ATOM 0 HG LEU A 71 8.160 -3.203 -3.862 1.00 0.00 H new ATOM 0 HD11 LEU A 71 8.417 -0.770 -4.225 1.00 0.00 H new ATOM 0 HD12 LEU A 71 7.052 -1.133 -3.142 1.00 0.00 H new ATOM 0 HD13 LEU A 71 8.587 -0.532 -2.470 1.00 0.00 H new ATOM 0 HD21 LEU A 71 10.388 -2.256 -4.292 1.00 0.00 H new ATOM 0 HD22 LEU A 71 10.641 -2.062 -2.541 1.00 0.00 H new ATOM 0 HD23 LEU A 71 10.471 -3.689 -3.241 1.00 0.00 H new ATOM 1082 N VAL A 72 9.367 -4.454 1.018 1.00 0.00 N ATOM 1083 CA VAL A 72 9.124 -4.685 2.434 1.00 0.00 C ATOM 1084 C VAL A 72 8.181 -3.610 2.988 1.00 0.00 C ATOM 1085 O VAL A 72 7.906 -2.618 2.310 1.00 0.00 O ATOM 1086 CB VAL A 72 10.458 -4.726 3.224 1.00 0.00 C ATOM 1087 CG1 VAL A 72 10.785 -3.386 3.871 1.00 0.00 C ATOM 1088 CG2 VAL A 72 10.435 -5.835 4.265 1.00 0.00 C ATOM 0 H VAL A 72 10.258 -4.005 0.808 1.00 0.00 H new ATOM 0 HA VAL A 72 8.644 -5.656 2.553 1.00 0.00 H new ATOM 0 HB VAL A 72 11.250 -4.938 2.505 1.00 0.00 H new ATOM 0 HG11 VAL A 72 11.728 -3.464 4.413 1.00 0.00 H new ATOM 0 HG12 VAL A 72 10.872 -2.621 3.099 1.00 0.00 H new ATOM 0 HG13 VAL A 72 9.990 -3.113 4.564 1.00 0.00 H new ATOM 0 HG21 VAL A 72 11.381 -5.845 4.807 1.00 0.00 H new ATOM 0 HG22 VAL A 72 9.618 -5.660 4.965 1.00 0.00 H new ATOM 0 HG23 VAL A 72 10.290 -6.795 3.770 1.00 0.00 H new ATOM 1098 N HIS A 73 7.689 -3.820 4.209 1.00 0.00 N ATOM 1099 CA HIS A 73 6.760 -2.893 4.873 1.00 0.00 C ATOM 1100 C HIS A 73 7.198 -1.439 4.754 1.00 0.00 C ATOM 1101 O HIS A 73 6.427 -0.568 4.363 1.00 0.00 O ATOM 1102 CB HIS A 73 6.666 -3.238 6.363 1.00 0.00 C ATOM 1103 CG HIS A 73 5.373 -2.850 7.009 1.00 0.00 C ATOM 1104 ND1 HIS A 73 4.476 -3.753 7.533 1.00 0.00 N ATOM 1105 CD2 HIS A 73 4.843 -1.624 7.238 1.00 0.00 C ATOM 1106 CE1 HIS A 73 3.455 -3.067 8.051 1.00 0.00 C ATOM 1107 NE2 HIS A 73 3.627 -1.770 7.900 1.00 0.00 N ATOM 0 H HIS A 73 7.922 -4.639 4.771 1.00 0.00 H new ATOM 0 HA HIS A 73 5.796 -3.004 4.376 1.00 0.00 H new ATOM 0 HB2 HIS A 73 6.811 -4.312 6.484 1.00 0.00 H new ATOM 0 HB3 HIS A 73 7.483 -2.745 6.890 1.00 0.00 H new ATOM 0 HD2 HIS A 73 5.292 -0.684 6.953 1.00 0.00 H new ATOM 0 HE1 HIS A 73 2.599 -3.517 8.532 1.00 0.00 H new ATOM 0 HE2 HIS A 73 2.999 -1.026 8.205 1.00 0.00 H new ATOM 1115 N THR A 74 8.446 -1.195 5.088 1.00 0.00 N ATOM 1116 CA THR A 74 8.991 0.147 5.079 1.00 0.00 C ATOM 1117 C THR A 74 9.421 0.603 3.686 1.00 0.00 C ATOM 1118 O THR A 74 9.616 1.795 3.457 1.00 0.00 O ATOM 1119 CB THR A 74 10.175 0.219 6.058 1.00 0.00 C ATOM 1120 OG1 THR A 74 11.315 -0.444 5.501 1.00 0.00 O ATOM 1121 CG2 THR A 74 9.796 -0.450 7.372 1.00 0.00 C ATOM 0 H THR A 74 9.109 -1.916 5.372 1.00 0.00 H new ATOM 0 HA THR A 74 8.200 0.828 5.394 1.00 0.00 H new ATOM 0 HB THR A 74 10.420 1.266 6.237 1.00 0.00 H new ATOM 0 HG1 THR A 74 12.064 -0.391 6.131 1.00 0.00 H new ATOM 0 HG21 THR A 74 10.637 -0.397 8.063 1.00 0.00 H new ATOM 0 HG22 THR A 74 8.937 0.061 7.806 1.00 0.00 H new ATOM 0 HG23 THR A 74 9.542 -1.494 7.189 1.00 0.00 H new ATOM 1129 N GLU A 75 9.532 -0.330 2.749 1.00 0.00 N ATOM 1130 CA GLU A 75 9.951 0.004 1.399 1.00 0.00 C ATOM 1131 C GLU A 75 8.878 0.798 0.668 1.00 0.00 C ATOM 1132 O GLU A 75 9.188 1.763 -0.029 1.00 0.00 O ATOM 1133 CB GLU A 75 10.302 -1.251 0.614 1.00 0.00 C ATOM 1134 CG GLU A 75 11.741 -1.700 0.801 1.00 0.00 C ATOM 1135 CD GLU A 75 12.198 -2.645 -0.285 1.00 0.00 C ATOM 1136 OE1 GLU A 75 11.864 -3.844 -0.213 1.00 0.00 O ATOM 1137 OE2 GLU A 75 12.885 -2.185 -1.219 1.00 0.00 O ATOM 0 H GLU A 75 9.338 -1.320 2.901 1.00 0.00 H new ATOM 0 HA GLU A 75 10.842 0.627 1.477 1.00 0.00 H new ATOM 0 HB2 GLU A 75 9.635 -2.058 0.918 1.00 0.00 H new ATOM 0 HB3 GLU A 75 10.121 -1.070 -0.445 1.00 0.00 H new ATOM 0 HG2 GLU A 75 12.392 -0.826 0.815 1.00 0.00 H new ATOM 0 HG3 GLU A 75 11.843 -2.189 1.770 1.00 0.00 H new ATOM 1144 N VAL A 76 7.617 0.392 0.815 1.00 0.00 N ATOM 1145 CA VAL A 76 6.524 1.110 0.166 1.00 0.00 C ATOM 1146 C VAL A 76 6.419 2.507 0.752 1.00 0.00 C ATOM 1147 O VAL A 76 6.263 3.493 0.033 1.00 0.00 O ATOM 1148 CB VAL A 76 5.170 0.383 0.290 1.00 0.00 C ATOM 1149 CG1 VAL A 76 5.131 -0.788 -0.668 1.00 0.00 C ATOM 1150 CG2 VAL A 76 4.890 -0.068 1.722 1.00 0.00 C ATOM 0 H VAL A 76 7.331 -0.416 1.368 1.00 0.00 H new ATOM 0 HA VAL A 76 6.756 1.161 -0.898 1.00 0.00 H new ATOM 0 HB VAL A 76 4.381 1.087 0.026 1.00 0.00 H new ATOM 0 HG11 VAL A 76 4.173 -1.300 -0.578 1.00 0.00 H new ATOM 0 HG12 VAL A 76 5.255 -0.427 -1.689 1.00 0.00 H new ATOM 0 HG13 VAL A 76 5.937 -1.482 -0.428 1.00 0.00 H new ATOM 0 HG21 VAL A 76 3.926 -0.575 1.762 1.00 0.00 H new ATOM 0 HG22 VAL A 76 5.674 -0.752 2.048 1.00 0.00 H new ATOM 0 HG23 VAL A 76 4.870 0.801 2.380 1.00 0.00 H new ATOM 1160 N VAL A 77 6.504 2.564 2.072 1.00 0.00 N ATOM 1161 CA VAL A 77 6.482 3.815 2.806 1.00 0.00 C ATOM 1162 C VAL A 77 7.542 4.763 2.255 1.00 0.00 C ATOM 1163 O VAL A 77 7.255 5.918 1.945 1.00 0.00 O ATOM 1164 CB VAL A 77 6.734 3.559 4.303 1.00 0.00 C ATOM 1165 CG1 VAL A 77 6.843 4.862 5.076 1.00 0.00 C ATOM 1166 CG2 VAL A 77 5.639 2.677 4.884 1.00 0.00 C ATOM 0 H VAL A 77 6.591 1.739 2.665 1.00 0.00 H new ATOM 0 HA VAL A 77 5.500 4.273 2.688 1.00 0.00 H new ATOM 0 HB VAL A 77 7.686 3.038 4.399 1.00 0.00 H new ATOM 0 HG11 VAL A 77 7.021 4.646 6.130 1.00 0.00 H new ATOM 0 HG12 VAL A 77 7.671 5.451 4.681 1.00 0.00 H new ATOM 0 HG13 VAL A 77 5.915 5.425 4.973 1.00 0.00 H new ATOM 0 HG21 VAL A 77 5.833 2.506 5.943 1.00 0.00 H new ATOM 0 HG22 VAL A 77 4.674 3.170 4.767 1.00 0.00 H new ATOM 0 HG23 VAL A 77 5.624 1.722 4.359 1.00 0.00 H new ATOM 1176 N GLU A 78 8.760 4.249 2.115 1.00 0.00 N ATOM 1177 CA GLU A 78 9.870 5.027 1.580 1.00 0.00 C ATOM 1178 C GLU A 78 9.567 5.511 0.169 1.00 0.00 C ATOM 1179 O GLU A 78 9.813 6.671 -0.157 1.00 0.00 O ATOM 1180 CB GLU A 78 11.146 4.195 1.580 1.00 0.00 C ATOM 1181 CG GLU A 78 11.768 4.064 2.955 1.00 0.00 C ATOM 1182 CD GLU A 78 13.114 3.369 2.925 1.00 0.00 C ATOM 1183 OE1 GLU A 78 13.296 2.446 2.104 1.00 0.00 O ATOM 1184 OE2 GLU A 78 13.998 3.743 3.723 1.00 0.00 O ATOM 0 H GLU A 78 9.003 3.291 2.367 1.00 0.00 H new ATOM 0 HA GLU A 78 10.011 5.898 2.220 1.00 0.00 H new ATOM 0 HB2 GLU A 78 10.925 3.201 1.191 1.00 0.00 H new ATOM 0 HB3 GLU A 78 11.869 4.649 0.902 1.00 0.00 H new ATOM 0 HG2 GLU A 78 11.886 5.056 3.392 1.00 0.00 H new ATOM 0 HG3 GLU A 78 11.091 3.508 3.604 1.00 0.00 H new ATOM 1191 N LEU A 79 9.046 4.613 -0.659 1.00 0.00 N ATOM 1192 CA LEU A 79 8.684 4.943 -2.037 1.00 0.00 C ATOM 1193 C LEU A 79 7.745 6.146 -2.062 1.00 0.00 C ATOM 1194 O LEU A 79 7.874 7.044 -2.899 1.00 0.00 O ATOM 1195 CB LEU A 79 8.004 3.743 -2.710 1.00 0.00 C ATOM 1196 CG LEU A 79 8.611 3.291 -4.044 1.00 0.00 C ATOM 1197 CD1 LEU A 79 8.548 4.408 -5.080 1.00 0.00 C ATOM 1198 CD2 LEU A 79 10.044 2.819 -3.842 1.00 0.00 C ATOM 0 H LEU A 79 8.863 3.644 -0.400 1.00 0.00 H new ATOM 0 HA LEU A 79 9.594 5.189 -2.584 1.00 0.00 H new ATOM 0 HB2 LEU A 79 8.028 2.901 -2.018 1.00 0.00 H new ATOM 0 HB3 LEU A 79 6.955 3.990 -2.875 1.00 0.00 H new ATOM 0 HG LEU A 79 8.023 2.454 -4.421 1.00 0.00 H new ATOM 0 HD11 LEU A 79 8.985 4.061 -6.016 1.00 0.00 H new ATOM 0 HD12 LEU A 79 7.509 4.691 -5.247 1.00 0.00 H new ATOM 0 HD13 LEU A 79 9.105 5.272 -4.718 1.00 0.00 H new ATOM 0 HD21 LEU A 79 10.461 2.502 -4.798 1.00 0.00 H new ATOM 0 HD22 LEU A 79 10.643 3.636 -3.438 1.00 0.00 H new ATOM 0 HD23 LEU A 79 10.056 1.981 -3.145 1.00 0.00 H new ATOM 1210 N ILE A 80 6.814 6.158 -1.119 1.00 0.00 N ATOM 1211 CA ILE A 80 5.849 7.227 -1.006 1.00 0.00 C ATOM 1212 C ILE A 80 6.499 8.500 -0.461 1.00 0.00 C ATOM 1213 O ILE A 80 6.345 9.577 -1.038 1.00 0.00 O ATOM 1214 CB ILE A 80 4.684 6.786 -0.103 1.00 0.00 C ATOM 1215 CG1 ILE A 80 3.799 5.786 -0.843 1.00 0.00 C ATOM 1216 CG2 ILE A 80 3.872 7.979 0.340 1.00 0.00 C ATOM 1217 CD1 ILE A 80 3.137 4.776 0.061 1.00 0.00 C ATOM 0 H ILE A 80 6.711 5.426 -0.416 1.00 0.00 H new ATOM 0 HA ILE A 80 5.463 7.451 -2.001 1.00 0.00 H new ATOM 0 HB ILE A 80 5.095 6.305 0.784 1.00 0.00 H new ATOM 0 HG12 ILE A 80 3.029 6.331 -1.389 1.00 0.00 H new ATOM 0 HG13 ILE A 80 4.402 5.259 -1.582 1.00 0.00 H new ATOM 0 HG21 ILE A 80 3.053 7.645 0.978 1.00 0.00 H new ATOM 0 HG22 ILE A 80 4.509 8.666 0.897 1.00 0.00 H new ATOM 0 HG23 ILE A 80 3.467 8.488 -0.534 1.00 0.00 H new ATOM 0 HD11 ILE A 80 2.525 4.100 -0.536 1.00 0.00 H new ATOM 0 HD12 ILE A 80 3.901 4.204 0.589 1.00 0.00 H new ATOM 0 HD13 ILE A 80 2.507 5.293 0.784 1.00 0.00 H new ATOM 1229 N LEU A 81 7.235 8.366 0.640 1.00 0.00 N ATOM 1230 CA LEU A 81 7.911 9.502 1.257 1.00 0.00 C ATOM 1231 C LEU A 81 8.866 10.175 0.271 1.00 0.00 C ATOM 1232 O LEU A 81 8.948 11.405 0.209 1.00 0.00 O ATOM 1233 CB LEU A 81 8.683 9.060 2.501 1.00 0.00 C ATOM 1234 CG LEU A 81 7.837 8.458 3.622 1.00 0.00 C ATOM 1235 CD1 LEU A 81 8.728 7.935 4.738 1.00 0.00 C ATOM 1236 CD2 LEU A 81 6.866 9.494 4.160 1.00 0.00 C ATOM 0 H LEU A 81 7.378 7.479 1.123 1.00 0.00 H new ATOM 0 HA LEU A 81 7.147 10.222 1.549 1.00 0.00 H new ATOM 0 HB2 LEU A 81 9.432 8.327 2.201 1.00 0.00 H new ATOM 0 HB3 LEU A 81 9.221 9.921 2.898 1.00 0.00 H new ATOM 0 HG LEU A 81 7.266 7.622 3.217 1.00 0.00 H new ATOM 0 HD11 LEU A 81 8.109 7.510 5.528 1.00 0.00 H new ATOM 0 HD12 LEU A 81 9.392 7.166 4.343 1.00 0.00 H new ATOM 0 HD13 LEU A 81 9.322 8.754 5.143 1.00 0.00 H new ATOM 0 HD21 LEU A 81 6.269 9.053 4.958 1.00 0.00 H new ATOM 0 HD22 LEU A 81 7.422 10.346 4.551 1.00 0.00 H new ATOM 0 HD23 LEU A 81 6.209 9.828 3.357 1.00 0.00 H new ATOM 1248 N LYS A 82 9.585 9.353 -0.488 1.00 0.00 N ATOM 1249 CA LYS A 82 10.546 9.824 -1.477 1.00 0.00 C ATOM 1250 C LYS A 82 9.887 10.679 -2.552 1.00 0.00 C ATOM 1251 O LYS A 82 10.468 11.661 -3.018 1.00 0.00 O ATOM 1252 CB LYS A 82 11.207 8.637 -2.134 1.00 0.00 C ATOM 1253 CG LYS A 82 12.547 8.951 -2.773 1.00 0.00 C ATOM 1254 CD LYS A 82 12.840 8.014 -3.930 1.00 0.00 C ATOM 1255 CE LYS A 82 13.254 6.631 -3.450 1.00 0.00 C ATOM 1256 NZ LYS A 82 13.915 5.847 -4.526 1.00 0.00 N ATOM 0 H LYS A 82 9.516 8.337 -0.433 1.00 0.00 H new ATOM 0 HA LYS A 82 11.280 10.440 -0.958 1.00 0.00 H new ATOM 0 HB2 LYS A 82 11.346 7.854 -1.389 1.00 0.00 H new ATOM 0 HB3 LYS A 82 10.538 8.237 -2.896 1.00 0.00 H new ATOM 0 HG2 LYS A 82 12.551 9.982 -3.127 1.00 0.00 H new ATOM 0 HG3 LYS A 82 13.337 8.868 -2.026 1.00 0.00 H new ATOM 0 HD2 LYS A 82 11.955 7.929 -4.561 1.00 0.00 H new ATOM 0 HD3 LYS A 82 13.633 8.436 -4.547 1.00 0.00 H new ATOM 0 HE2 LYS A 82 13.933 6.729 -2.603 1.00 0.00 H new ATOM 0 HE3 LYS A 82 12.376 6.092 -3.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 14.182 4.911 -4.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 13.259 5.732 -5.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 14.767 6.349 -4.848 1.00 0.00 H new ATOM 1270 N SER A 83 8.680 10.284 -2.938 1.00 0.00 N ATOM 1271 CA SER A 83 7.917 10.988 -3.967 1.00 0.00 C ATOM 1272 C SER A 83 7.826 12.490 -3.669 1.00 0.00 C ATOM 1273 O SER A 83 8.036 13.319 -4.559 1.00 0.00 O ATOM 1274 CB SER A 83 6.518 10.379 -4.084 1.00 0.00 C ATOM 1275 OG SER A 83 5.873 10.787 -5.279 1.00 0.00 O ATOM 0 H SER A 83 8.202 9.471 -2.550 1.00 0.00 H new ATOM 0 HA SER A 83 8.439 10.873 -4.917 1.00 0.00 H new ATOM 0 HB2 SER A 83 6.590 9.292 -4.061 1.00 0.00 H new ATOM 0 HB3 SER A 83 5.917 10.677 -3.225 1.00 0.00 H new ATOM 0 HG SER A 83 5.100 11.348 -5.059 1.00 0.00 H new ATOM 1281 N GLY A 84 7.520 12.843 -2.426 1.00 0.00 N ATOM 1282 CA GLY A 84 7.453 14.245 -2.070 1.00 0.00 C ATOM 1283 C GLY A 84 6.144 14.657 -1.435 1.00 0.00 C ATOM 1284 O GLY A 84 5.638 13.993 -0.530 1.00 0.00 O ATOM 0 H GLY A 84 7.319 12.191 -1.667 1.00 0.00 H new ATOM 0 HA2 GLY A 84 8.267 14.474 -1.382 1.00 0.00 H new ATOM 0 HA3 GLY A 84 7.615 14.845 -2.966 1.00 0.00 H new ATOM 1288 N ASN A 85 5.593 15.757 -1.926 1.00 0.00 N ATOM 1289 CA ASN A 85 4.345 16.308 -1.404 1.00 0.00 C ATOM 1290 C ASN A 85 3.141 15.474 -1.812 1.00 0.00 C ATOM 1291 O ASN A 85 2.032 15.708 -1.341 1.00 0.00 O ATOM 1292 CB ASN A 85 4.157 17.748 -1.888 1.00 0.00 C ATOM 1293 CG ASN A 85 4.018 17.853 -3.396 1.00 0.00 C ATOM 1294 OD1 ASN A 85 2.918 17.779 -3.943 1.00 0.00 O ATOM 1295 ND2 ASN A 85 5.138 18.034 -4.081 1.00 0.00 N ATOM 0 H ASN A 85 5.994 16.294 -2.695 1.00 0.00 H new ATOM 0 HA ASN A 85 4.415 16.291 -0.316 1.00 0.00 H new ATOM 0 HB2 ASN A 85 3.270 18.171 -1.416 1.00 0.00 H new ATOM 0 HB3 ASN A 85 5.007 18.348 -1.564 1.00 0.00 H new ATOM 0 HD21 ASN A 85 5.107 18.117 -5.097 1.00 0.00 H new ATOM 0 HD22 ASN A 85 6.031 18.090 -3.592 1.00 0.00 H new ATOM 1302 N LYS A 86 3.361 14.490 -2.661 1.00 0.00 N ATOM 1303 CA LYS A 86 2.292 13.642 -3.125 1.00 0.00 C ATOM 1304 C LYS A 86 2.832 12.342 -3.674 1.00 0.00 C ATOM 1305 O LYS A 86 4.044 12.163 -3.782 1.00 0.00 O ATOM 1306 CB LYS A 86 1.497 14.343 -4.209 1.00 0.00 C ATOM 1307 CG LYS A 86 2.328 14.821 -5.392 1.00 0.00 C ATOM 1308 CD LYS A 86 1.446 15.150 -6.587 1.00 0.00 C ATOM 1309 CE LYS A 86 2.254 15.708 -7.749 1.00 0.00 C ATOM 1310 NZ LYS A 86 3.112 14.674 -8.387 1.00 0.00 N ATOM 0 H LYS A 86 4.278 14.261 -3.043 1.00 0.00 H new ATOM 0 HA LYS A 86 1.645 13.428 -2.274 1.00 0.00 H new ATOM 0 HB2 LYS A 86 0.726 13.664 -4.573 1.00 0.00 H new ATOM 0 HB3 LYS A 86 0.986 15.200 -3.770 1.00 0.00 H new ATOM 0 HG2 LYS A 86 2.900 15.703 -5.105 1.00 0.00 H new ATOM 0 HG3 LYS A 86 3.048 14.051 -5.669 1.00 0.00 H new ATOM 0 HD2 LYS A 86 0.920 14.251 -6.909 1.00 0.00 H new ATOM 0 HD3 LYS A 86 0.688 15.875 -6.290 1.00 0.00 H new ATOM 0 HE2 LYS A 86 1.576 16.124 -8.494 1.00 0.00 H new ATOM 0 HE3 LYS A 86 2.879 16.527 -7.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 86 3.631 15.096 -9.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 86 3.789 14.306 -7.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 86 2.517 13.896 -8.735 1.00 0.00 H new ATOM 1324 N VAL A 87 1.925 11.450 -4.034 1.00 0.00 N ATOM 1325 CA VAL A 87 2.317 10.141 -4.562 1.00 0.00 C ATOM 1326 C VAL A 87 1.141 9.388 -5.199 1.00 0.00 C ATOM 1327 O VAL A 87 -0.004 9.505 -4.762 1.00 0.00 O ATOM 1328 CB VAL A 87 2.941 9.271 -3.450 1.00 0.00 C ATOM 1329 CG1 VAL A 87 1.905 8.911 -2.396 1.00 0.00 C ATOM 1330 CG2 VAL A 87 3.599 8.024 -4.021 1.00 0.00 C ATOM 0 H VAL A 87 0.918 11.600 -3.974 1.00 0.00 H new ATOM 0 HA VAL A 87 3.055 10.329 -5.342 1.00 0.00 H new ATOM 0 HB VAL A 87 3.721 9.860 -2.968 1.00 0.00 H new ATOM 0 HG11 VAL A 87 2.370 8.298 -1.624 1.00 0.00 H new ATOM 0 HG12 VAL A 87 1.511 9.823 -1.947 1.00 0.00 H new ATOM 0 HG13 VAL A 87 1.091 8.354 -2.861 1.00 0.00 H new ATOM 0 HG21 VAL A 87 4.028 7.435 -3.210 1.00 0.00 H new ATOM 0 HG22 VAL A 87 2.854 7.428 -4.548 1.00 0.00 H new ATOM 0 HG23 VAL A 87 4.388 8.314 -4.715 1.00 0.00 H new ATOM 1340 N ALA A 88 1.451 8.625 -6.245 1.00 0.00 N ATOM 1341 CA ALA A 88 0.461 7.829 -6.975 1.00 0.00 C ATOM 1342 C ALA A 88 0.366 6.405 -6.435 1.00 0.00 C ATOM 1343 O ALA A 88 1.189 5.550 -6.771 1.00 0.00 O ATOM 1344 CB ALA A 88 0.806 7.794 -8.456 1.00 0.00 C ATOM 0 H ALA A 88 2.398 8.540 -6.613 1.00 0.00 H new ATOM 0 HA ALA A 88 -0.509 8.306 -6.835 1.00 0.00 H new ATOM 0 HB1 ALA A 88 0.064 7.200 -8.989 1.00 0.00 H new ATOM 0 HB2 ALA A 88 0.811 8.809 -8.853 1.00 0.00 H new ATOM 0 HB3 ALA A 88 1.792 7.348 -8.590 1.00 0.00 H new ATOM 1350 N ILE A 89 -0.619 6.152 -5.595 1.00 0.00 N ATOM 1351 CA ILE A 89 -0.819 4.817 -5.043 1.00 0.00 C ATOM 1352 C ILE A 89 -1.801 4.023 -5.911 1.00 0.00 C ATOM 1353 O ILE A 89 -2.977 4.365 -6.004 1.00 0.00 O ATOM 1354 CB ILE A 89 -1.300 4.864 -3.570 1.00 0.00 C ATOM 1355 CG1 ILE A 89 -1.647 3.469 -3.072 1.00 0.00 C ATOM 1356 CG2 ILE A 89 -2.495 5.785 -3.404 1.00 0.00 C ATOM 1357 CD1 ILE A 89 -1.712 3.381 -1.566 1.00 0.00 C ATOM 0 H ILE A 89 -1.294 6.848 -5.278 1.00 0.00 H new ATOM 0 HA ILE A 89 0.146 4.310 -5.049 1.00 0.00 H new ATOM 0 HB ILE A 89 -0.479 5.260 -2.972 1.00 0.00 H new ATOM 0 HG12 ILE A 89 -2.608 3.168 -3.490 1.00 0.00 H new ATOM 0 HG13 ILE A 89 -0.904 2.762 -3.440 1.00 0.00 H new ATOM 0 HG21 ILE A 89 -2.805 5.794 -2.359 1.00 0.00 H new ATOM 0 HG22 ILE A 89 -2.221 6.795 -3.710 1.00 0.00 H new ATOM 0 HG23 ILE A 89 -3.318 5.429 -4.024 1.00 0.00 H new ATOM 0 HD11 ILE A 89 -1.963 2.362 -1.272 1.00 0.00 H new ATOM 0 HD12 ILE A 89 -0.745 3.653 -1.144 1.00 0.00 H new ATOM 0 HD13 ILE A 89 -2.475 4.065 -1.194 1.00 0.00 H new ATOM 1369 N SER A 90 -1.318 2.976 -6.560 1.00 0.00 N ATOM 1370 CA SER A 90 -2.160 2.165 -7.428 1.00 0.00 C ATOM 1371 C SER A 90 -2.770 0.992 -6.663 1.00 0.00 C ATOM 1372 O SER A 90 -2.057 0.084 -6.230 1.00 0.00 O ATOM 1373 CB SER A 90 -1.333 1.657 -8.611 1.00 0.00 C ATOM 1374 OG SER A 90 -2.081 1.665 -9.815 1.00 0.00 O ATOM 0 H SER A 90 -0.348 2.667 -6.503 1.00 0.00 H new ATOM 0 HA SER A 90 -2.979 2.783 -7.797 1.00 0.00 H new ATOM 0 HB2 SER A 90 -0.446 2.280 -8.729 1.00 0.00 H new ATOM 0 HB3 SER A 90 -0.986 0.644 -8.405 1.00 0.00 H new ATOM 0 HG SER A 90 -1.522 1.336 -10.550 1.00 0.00 H new ATOM 1380 N THR A 91 -4.086 1.026 -6.493 1.00 0.00 N ATOM 1381 CA THR A 91 -4.793 -0.031 -5.788 1.00 0.00 C ATOM 1382 C THR A 91 -5.613 -0.872 -6.766 1.00 0.00 C ATOM 1383 O THR A 91 -5.671 -0.561 -7.958 1.00 0.00 O ATOM 1384 CB THR A 91 -5.700 0.541 -4.688 1.00 0.00 C ATOM 1385 OG1 THR A 91 -6.700 1.397 -5.251 1.00 0.00 O ATOM 1386 CG2 THR A 91 -4.888 1.318 -3.665 1.00 0.00 C ATOM 0 H THR A 91 -4.685 1.777 -6.836 1.00 0.00 H new ATOM 0 HA THR A 91 -4.048 -0.669 -5.313 1.00 0.00 H new ATOM 0 HB THR A 91 -6.186 -0.299 -4.191 1.00 0.00 H new ATOM 0 HG1 THR A 91 -7.578 1.160 -4.885 1.00 0.00 H new ATOM 0 HG21 THR A 91 -5.553 1.713 -2.897 1.00 0.00 H new ATOM 0 HG22 THR A 91 -4.154 0.657 -3.205 1.00 0.00 H new ATOM 0 HG23 THR A 91 -4.374 2.143 -4.159 1.00 0.00 H new ATOM 1394 N THR A 92 -6.244 -1.933 -6.271 1.00 0.00 N ATOM 1395 CA THR A 92 -7.014 -2.822 -7.134 1.00 0.00 C ATOM 1396 C THR A 92 -8.531 -2.620 -7.009 1.00 0.00 C ATOM 1397 O THR A 92 -9.146 -3.071 -6.044 1.00 0.00 O ATOM 1398 CB THR A 92 -6.652 -4.305 -6.865 1.00 0.00 C ATOM 1399 OG1 THR A 92 -7.505 -5.181 -7.618 1.00 0.00 O ATOM 1400 CG2 THR A 92 -6.751 -4.641 -5.384 1.00 0.00 C ATOM 0 H THR A 92 -6.238 -2.196 -5.286 1.00 0.00 H new ATOM 0 HA THR A 92 -6.740 -2.561 -8.156 1.00 0.00 H new ATOM 0 HB THR A 92 -5.620 -4.451 -7.183 1.00 0.00 H new ATOM 0 HG1 THR A 92 -7.260 -6.112 -7.436 1.00 0.00 H new ATOM 0 HG21 THR A 92 -6.491 -5.688 -5.230 1.00 0.00 H new ATOM 0 HG22 THR A 92 -6.063 -4.010 -4.821 1.00 0.00 H new ATOM 0 HG23 THR A 92 -7.770 -4.466 -5.038 1.00 0.00 H new ATOM 1408 N PRO A 93 -9.159 -1.922 -7.978 1.00 0.00 N ATOM 1409 CA PRO A 93 -10.615 -1.714 -7.982 1.00 0.00 C ATOM 1410 C PRO A 93 -11.403 -3.020 -7.883 1.00 0.00 C ATOM 1411 O PRO A 93 -10.846 -4.117 -7.999 1.00 0.00 O ATOM 1412 CB PRO A 93 -10.880 -1.068 -9.337 1.00 0.00 C ATOM 1413 CG PRO A 93 -9.610 -0.377 -9.681 1.00 0.00 C ATOM 1414 CD PRO A 93 -8.503 -1.207 -9.094 1.00 0.00 C ATOM 0 HA PRO A 93 -10.928 -1.117 -7.125 1.00 0.00 H new ATOM 0 HB2 PRO A 93 -11.140 -1.815 -10.087 1.00 0.00 H new ATOM 0 HB3 PRO A 93 -11.712 -0.365 -9.285 1.00 0.00 H new ATOM 0 HG2 PRO A 93 -9.497 -0.287 -10.761 1.00 0.00 H new ATOM 0 HG3 PRO A 93 -9.595 0.634 -9.274 1.00 0.00 H new ATOM 0 HD2 PRO A 93 -8.090 -1.900 -9.827 1.00 0.00 H new ATOM 0 HD3 PRO A 93 -7.679 -0.586 -8.743 1.00 0.00 H new ATOM 1422 N LEU A 94 -12.702 -2.886 -7.694 1.00 0.00 N ATOM 1423 CA LEU A 94 -13.599 -4.029 -7.582 1.00 0.00 C ATOM 1424 C LEU A 94 -13.620 -4.824 -8.885 1.00 0.00 C ATOM 1425 O LEU A 94 -13.299 -4.290 -9.949 1.00 0.00 O ATOM 1426 CB LEU A 94 -15.016 -3.561 -7.237 1.00 0.00 C ATOM 1427 CG LEU A 94 -15.199 -2.051 -7.102 1.00 0.00 C ATOM 1428 CD1 LEU A 94 -15.308 -1.427 -8.470 1.00 0.00 C ATOM 1429 CD2 LEU A 94 -16.430 -1.735 -6.275 1.00 0.00 C ATOM 0 H LEU A 94 -13.169 -1.983 -7.613 1.00 0.00 H new ATOM 0 HA LEU A 94 -13.233 -4.674 -6.783 1.00 0.00 H new ATOM 0 HB2 LEU A 94 -15.696 -3.924 -8.007 1.00 0.00 H new ATOM 0 HB3 LEU A 94 -15.316 -4.030 -6.300 1.00 0.00 H new ATOM 0 HG LEU A 94 -14.331 -1.635 -6.591 1.00 0.00 H new ATOM 0 HD11 LEU A 94 -15.438 -0.350 -8.369 1.00 0.00 H new ATOM 0 HD12 LEU A 94 -14.399 -1.631 -9.036 1.00 0.00 H new ATOM 0 HD13 LEU A 94 -16.165 -1.849 -8.995 1.00 0.00 H new ATOM 0 HD21 LEU A 94 -16.544 -0.654 -6.190 1.00 0.00 H new ATOM 0 HD22 LEU A 94 -17.311 -2.156 -6.759 1.00 0.00 H new ATOM 0 HD23 LEU A 94 -16.321 -2.168 -5.281 1.00 0.00 H new ATOM 1441 N GLU A 95 -14.006 -6.089 -8.800 1.00 0.00 N ATOM 1442 CA GLU A 95 -14.051 -6.953 -9.969 1.00 0.00 C ATOM 1443 C GLU A 95 -14.952 -8.159 -9.732 1.00 0.00 C ATOM 1444 O GLU A 95 -15.286 -8.486 -8.592 1.00 0.00 O ATOM 1445 CB GLU A 95 -12.638 -7.434 -10.335 1.00 0.00 C ATOM 1446 CG GLU A 95 -12.102 -8.550 -9.442 1.00 0.00 C ATOM 1447 CD GLU A 95 -11.602 -8.058 -8.099 1.00 0.00 C ATOM 1448 OE1 GLU A 95 -12.412 -7.934 -7.158 1.00 0.00 O ATOM 1449 OE2 GLU A 95 -10.389 -7.799 -7.976 1.00 0.00 O ATOM 0 H GLU A 95 -14.293 -6.540 -7.931 1.00 0.00 H new ATOM 0 HA GLU A 95 -14.461 -6.370 -10.793 1.00 0.00 H new ATOM 0 HB2 GLU A 95 -12.642 -7.782 -11.368 1.00 0.00 H new ATOM 0 HB3 GLU A 95 -11.955 -6.586 -10.286 1.00 0.00 H new ATOM 0 HG2 GLU A 95 -12.890 -9.286 -9.281 1.00 0.00 H new ATOM 0 HG3 GLU A 95 -11.290 -9.061 -9.959 1.00 0.00 H new