USER MOD reduce.3.24.130724 H: found=0, std=0, add=474, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 475 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 51 ASN : amide:sc= 1.65 K(o=1.9,f=-5.1!) USER MOD Set 1.2: A 54 SER OG : rot 77:sc= 0.218 USER MOD Set 2.1: A 18 SER OG : rot 71:sc= 0.137 USER MOD Set 2.2: A 46 SER OG : rot -160:sc= 1.93 USER MOD Set 2.3: A 47 HIS : no HE2:sc= 0.599 K(o=5,f=-2.9!) USER MOD Set 2.4: A 49 THR OG1 : rot -58:sc= 0.176 USER MOD Set 2.5: A 74 THR OG1 : rot 74:sc= 2.15 USER MOD Set 3.1: A 22 THR OG1 : rot 170:sc= 0.158 USER MOD Set 3.2: A 60 LYS NZ :NH3+ -161:sc= 1.31 (180deg=0.77) USER MOD Single : A 15 ASN : amide:sc= -0.162 X(o=-0.16,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 168:sc= -0.0255 (180deg=-0.255) USER MOD Single : A 21 GLN :FLIP amide:sc= -0.212 F(o=-1.2,f=-0.21) USER MOD Single : A 27 LYS NZ :NH3+ -122:sc= -0.093 (180deg=-0.207) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 121:sc= -0.109 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -1.34 K(o=-1.3,f=-5.6!) USER MOD Single : A 43 LYS NZ :NH3+ 167:sc= -0.0162 (180deg=-0.237) USER MOD Single : A 48 TYR OH : rot 180:sc= -0.364 USER MOD Single : A 50 TYR OH : rot 19:sc= 0.53 USER MOD Single : A 53 LYS NZ :NH3+ 163:sc= -0.0139 (180deg=-0.27) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ -170:sc= 0.323 (180deg=0.217) USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 MET CE :methyl -108:sc= -2.26 (180deg=-3.82!) USER MOD Single : A 76 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N ASN A 15 10.612 -1.668 3.860 1.00 0.68 N ATOM 67 CA ASN A 15 11.167 -1.257 2.559 1.00 0.59 C ATOM 68 C ASN A 15 10.822 -2.303 1.501 1.00 0.47 C ATOM 69 O ASN A 15 11.668 -2.763 0.728 1.00 0.46 O ATOM 70 CB ASN A 15 12.687 -0.959 2.613 1.00 0.71 C ATOM 71 CG ASN A 15 13.545 -2.077 3.187 1.00 1.48 C ATOM 72 OD1 ASN A 15 13.771 -2.142 4.398 1.00 2.06 O ATOM 73 ND2 ASN A 15 14.038 -2.954 2.328 1.00 2.23 N ATOM 0 HA ASN A 15 10.703 -0.310 2.282 1.00 0.59 H new ATOM 0 HB2 ASN A 15 13.034 -0.738 1.604 1.00 0.71 H new ATOM 0 HB3 ASN A 15 12.844 -0.060 3.208 1.00 0.71 H new ATOM 0 HD21 ASN A 15 14.628 -3.717 2.660 1.00 2.23 H new ATOM 0 HD22 ASN A 15 13.829 -2.867 1.334 1.00 2.23 H new ATOM 80 N ILE A 16 9.541 -2.657 1.492 1.00 0.46 N ATOM 81 CA ILE A 16 9.006 -3.700 0.634 1.00 0.46 C ATOM 82 C ILE A 16 7.850 -3.143 -0.173 1.00 0.47 C ATOM 83 O ILE A 16 6.924 -2.548 0.385 1.00 0.57 O ATOM 84 CB ILE A 16 8.483 -4.918 1.447 1.00 0.56 C ATOM 85 CG1 ILE A 16 9.614 -5.611 2.211 1.00 0.72 C ATOM 86 CG2 ILE A 16 7.774 -5.918 0.539 1.00 0.58 C ATOM 87 CD1 ILE A 16 10.705 -6.170 1.325 1.00 0.77 C ATOM 0 H ILE A 16 8.839 -2.220 2.089 1.00 0.46 H new ATOM 0 HA ILE A 16 9.818 -4.036 -0.012 1.00 0.46 H new ATOM 0 HB ILE A 16 7.766 -4.536 2.174 1.00 0.56 H new ATOM 0 HG12 ILE A 16 10.056 -4.900 2.909 1.00 0.72 H new ATOM 0 HG13 ILE A 16 9.193 -6.421 2.806 1.00 0.72 H new ATOM 0 HG21 ILE A 16 7.418 -6.760 1.133 1.00 0.58 H new ATOM 0 HG22 ILE A 16 6.927 -5.432 0.054 1.00 0.58 H new ATOM 0 HG23 ILE A 16 8.469 -6.277 -0.220 1.00 0.58 H new ATOM 0 HD11 ILE A 16 11.468 -6.644 1.942 1.00 0.77 H new ATOM 0 HD12 ILE A 16 10.279 -6.907 0.644 1.00 0.77 H new ATOM 0 HD13 ILE A 16 11.155 -5.362 0.749 1.00 0.77 H new ATOM 99 N GLY A 17 7.907 -3.326 -1.473 1.00 0.41 N ATOM 100 CA GLY A 17 6.806 -2.937 -2.314 1.00 0.44 C ATOM 101 C GLY A 17 5.999 -4.143 -2.728 1.00 0.37 C ATOM 102 O GLY A 17 6.494 -5.269 -2.662 1.00 0.35 O ATOM 0 H GLY A 17 8.699 -3.739 -1.965 1.00 0.41 H new ATOM 0 HA2 GLY A 17 6.168 -2.231 -1.783 1.00 0.44 H new ATOM 0 HA3 GLY A 17 7.182 -2.423 -3.199 1.00 0.44 H new ATOM 106 N SER A 18 4.766 -3.928 -3.144 1.00 0.39 N ATOM 107 CA SER A 18 3.945 -5.022 -3.619 1.00 0.32 C ATOM 108 C SER A 18 3.525 -4.801 -5.063 1.00 0.37 C ATOM 109 O SER A 18 3.128 -3.705 -5.448 1.00 0.45 O ATOM 110 CB SER A 18 2.713 -5.206 -2.733 1.00 0.32 C ATOM 111 OG SER A 18 3.075 -5.508 -1.399 1.00 1.00 O ATOM 0 H SER A 18 4.315 -3.014 -3.163 1.00 0.39 H new ATOM 0 HA SER A 18 4.545 -5.931 -3.570 1.00 0.32 H new ATOM 0 HB2 SER A 18 2.111 -4.297 -2.751 1.00 0.32 H new ATOM 0 HB3 SER A 18 2.092 -6.008 -3.133 1.00 0.32 H new ATOM 0 HG SER A 18 3.463 -4.713 -0.977 1.00 1.00 H new ATOM 117 N LYS A 19 3.619 -5.855 -5.856 1.00 0.39 N ATOM 118 CA LYS A 19 3.241 -5.795 -7.258 1.00 0.49 C ATOM 119 C LYS A 19 1.805 -6.253 -7.466 1.00 0.38 C ATOM 120 O LYS A 19 1.374 -6.518 -8.586 1.00 0.41 O ATOM 121 CB LYS A 19 4.191 -6.629 -8.077 1.00 0.69 C ATOM 122 CG LYS A 19 5.100 -5.767 -8.924 1.00 0.96 C ATOM 123 CD LYS A 19 6.358 -6.497 -9.302 1.00 1.10 C ATOM 124 CE LYS A 19 6.070 -7.737 -10.131 1.00 1.75 C ATOM 125 NZ LYS A 19 5.320 -7.417 -11.374 1.00 2.49 N ATOM 0 H LYS A 19 3.956 -6.768 -5.550 1.00 0.39 H new ATOM 0 HA LYS A 19 3.302 -4.758 -7.587 1.00 0.49 H new ATOM 0 HB2 LYS A 19 4.792 -7.252 -7.415 1.00 0.69 H new ATOM 0 HB3 LYS A 19 3.624 -7.302 -8.720 1.00 0.69 H new ATOM 0 HG2 LYS A 19 4.573 -5.458 -9.826 1.00 0.96 H new ATOM 0 HG3 LYS A 19 5.355 -4.859 -8.377 1.00 0.96 H new ATOM 0 HD2 LYS A 19 7.010 -5.828 -9.864 1.00 1.10 H new ATOM 0 HD3 LYS A 19 6.897 -6.782 -8.398 1.00 1.10 H new ATOM 0 HE2 LYS A 19 7.009 -8.225 -10.390 1.00 1.75 H new ATOM 0 HE3 LYS A 19 5.496 -8.446 -9.534 1.00 1.75 H new ATOM 0 HZ1 LYS A 19 5.321 -8.245 -12.003 1.00 2.49 H new ATOM 0 HZ2 LYS A 19 4.340 -7.166 -11.133 1.00 2.49 H new ATOM 0 HZ3 LYS A 19 5.774 -6.615 -11.857 1.00 2.49 H new ATOM 139 N ALA A 20 1.077 -6.354 -6.367 1.00 0.31 N ATOM 140 CA ALA A 20 -0.336 -6.713 -6.404 1.00 0.26 C ATOM 141 C ALA A 20 -1.167 -5.606 -7.033 1.00 0.21 C ATOM 142 O ALA A 20 -0.703 -4.472 -7.191 1.00 0.27 O ATOM 143 CB ALA A 20 -0.840 -7.003 -5.003 1.00 0.23 C ATOM 0 H ALA A 20 1.443 -6.191 -5.429 1.00 0.31 H new ATOM 0 HA ALA A 20 -0.439 -7.609 -7.016 1.00 0.26 H new ATOM 0 HB1 ALA A 20 -1.896 -7.270 -5.044 1.00 0.23 H new ATOM 0 HB2 ALA A 20 -0.273 -7.830 -4.576 1.00 0.23 H new ATOM 0 HB3 ALA A 20 -0.714 -6.117 -4.380 1.00 0.23 H new ATOM 149 N GLN A 21 -2.404 -5.939 -7.359 1.00 0.24 N ATOM 150 CA GLN A 21 -3.297 -5.030 -8.024 1.00 0.25 C ATOM 151 C GLN A 21 -3.809 -3.967 -7.059 1.00 0.21 C ATOM 152 O GLN A 21 -4.373 -4.286 -6.007 1.00 0.23 O ATOM 153 CB GLN A 21 -4.463 -5.824 -8.603 1.00 0.33 C ATOM 154 CG GLN A 21 -5.617 -4.949 -9.026 1.00 1.08 C ATOM 155 CD GLN A 21 -6.861 -5.730 -9.397 1.00 1.45 C ATOM 156 OE1 GLN A 21 -8.016 -5.114 -9.211 1.00 1.96 O flip ATOM 157 NE2 GLN A 21 -6.788 -6.872 -9.844 1.00 1.95 N flip ATOM 0 H GLN A 21 -2.811 -6.854 -7.165 1.00 0.24 H new ATOM 0 HA GLN A 21 -2.761 -4.520 -8.825 1.00 0.25 H new ATOM 0 HB2 GLN A 21 -4.114 -6.397 -9.462 1.00 0.33 H new ATOM 0 HB3 GLN A 21 -4.811 -6.542 -7.861 1.00 0.33 H new ATOM 0 HG2 GLN A 21 -5.857 -4.261 -8.216 1.00 1.08 H new ATOM 0 HG3 GLN A 21 -5.310 -4.343 -9.878 1.00 1.08 H new ATOM 0 HE21 GLN A 21 -5.877 -7.312 -9.973 1.00 1.95 H new ATOM 0 HE22 GLN A 21 -7.639 -7.380 -10.087 1.00 1.95 H new ATOM 166 N THR A 22 -3.595 -2.713 -7.416 1.00 0.22 N ATOM 167 CA THR A 22 -4.130 -1.600 -6.660 1.00 0.22 C ATOM 168 C THR A 22 -5.641 -1.540 -6.885 1.00 0.24 C ATOM 169 O THR A 22 -6.112 -1.685 -8.013 1.00 0.29 O ATOM 170 CB THR A 22 -3.460 -0.284 -7.103 1.00 0.26 C ATOM 171 OG1 THR A 22 -2.136 -0.571 -7.580 1.00 0.57 O ATOM 172 CG2 THR A 22 -3.351 0.711 -5.958 1.00 0.28 C ATOM 0 H THR A 22 -3.049 -2.441 -8.233 1.00 0.22 H new ATOM 0 HA THR A 22 -3.925 -1.738 -5.598 1.00 0.22 H new ATOM 0 HB THR A 22 -4.078 0.157 -7.885 1.00 0.26 H new ATOM 0 HG1 THR A 22 -1.763 0.227 -8.011 1.00 0.57 H new ATOM 0 HG21 THR A 22 -2.873 1.624 -6.314 1.00 0.28 H new ATOM 0 HG22 THR A 22 -4.347 0.945 -5.583 1.00 0.28 H new ATOM 0 HG23 THR A 22 -2.754 0.278 -5.155 1.00 0.28 H new ATOM 180 N ILE A 23 -6.390 -1.341 -5.813 1.00 0.23 N ATOM 181 CA ILE A 23 -7.848 -1.453 -5.844 1.00 0.28 C ATOM 182 C ILE A 23 -8.485 -0.250 -6.533 1.00 0.36 C ATOM 183 O ILE A 23 -9.708 -0.165 -6.668 1.00 0.43 O ATOM 184 CB ILE A 23 -8.404 -1.586 -4.416 1.00 0.28 C ATOM 185 CG1 ILE A 23 -7.423 -2.396 -3.592 1.00 0.22 C ATOM 186 CG2 ILE A 23 -9.772 -2.257 -4.409 1.00 0.34 C ATOM 187 CD1 ILE A 23 -7.940 -2.798 -2.240 1.00 0.26 C ATOM 0 H ILE A 23 -6.011 -1.098 -4.898 1.00 0.23 H new ATOM 0 HA ILE A 23 -8.098 -2.347 -6.416 1.00 0.28 H new ATOM 0 HB ILE A 23 -8.528 -0.590 -3.990 1.00 0.28 H new ATOM 0 HG12 ILE A 23 -7.154 -3.294 -4.148 1.00 0.22 H new ATOM 0 HG13 ILE A 23 -6.509 -1.816 -3.462 1.00 0.22 H new ATOM 0 HG21 ILE A 23 -10.134 -2.334 -3.384 1.00 0.34 H new ATOM 0 HG22 ILE A 23 -10.472 -1.663 -4.997 1.00 0.34 H new ATOM 0 HG23 ILE A 23 -9.690 -3.254 -4.841 1.00 0.34 H new ATOM 0 HD11 ILE A 23 -7.178 -3.374 -1.715 1.00 0.26 H new ATOM 0 HD12 ILE A 23 -8.182 -1.906 -1.663 1.00 0.26 H new ATOM 0 HD13 ILE A 23 -8.836 -3.407 -2.359 1.00 0.26 H new ATOM 199 N GLY A 24 -7.650 0.683 -6.962 1.00 0.38 N ATOM 200 CA GLY A 24 -8.155 1.851 -7.656 1.00 0.45 C ATOM 201 C GLY A 24 -7.061 2.823 -8.031 1.00 0.31 C ATOM 202 O GLY A 24 -5.891 2.444 -8.116 1.00 0.34 O ATOM 0 H GLY A 24 -6.637 0.654 -6.844 1.00 0.38 H new ATOM 0 HA2 GLY A 24 -8.679 1.535 -8.558 1.00 0.45 H new ATOM 0 HA3 GLY A 24 -8.885 2.357 -7.024 1.00 0.45 H new ATOM 206 N GLU A 25 -7.452 4.072 -8.256 1.00 0.26 N ATOM 207 CA GLU A 25 -6.538 5.130 -8.623 1.00 0.29 C ATOM 208 C GLU A 25 -5.480 5.339 -7.549 1.00 0.25 C ATOM 209 O GLU A 25 -5.797 5.426 -6.357 1.00 0.32 O ATOM 210 CB GLU A 25 -7.332 6.418 -8.828 1.00 0.46 C ATOM 211 CG GLU A 25 -6.462 7.625 -9.082 1.00 1.30 C ATOM 212 CD GLU A 25 -7.255 8.912 -9.161 1.00 1.45 C ATOM 213 OE1 GLU A 25 -7.564 9.491 -8.099 1.00 2.04 O ATOM 214 OE2 GLU A 25 -7.564 9.355 -10.285 1.00 1.33 O ATOM 0 H GLU A 25 -8.424 4.375 -8.186 1.00 0.26 H new ATOM 0 HA GLU A 25 -6.027 4.852 -9.545 1.00 0.29 H new ATOM 0 HB2 GLU A 25 -8.013 6.286 -9.669 1.00 0.46 H new ATOM 0 HB3 GLU A 25 -7.946 6.601 -7.947 1.00 0.46 H new ATOM 0 HG2 GLU A 25 -5.722 7.708 -8.286 1.00 1.30 H new ATOM 0 HG3 GLU A 25 -5.914 7.483 -10.014 1.00 1.30 H new ATOM 221 N VAL A 26 -4.228 5.419 -7.974 1.00 0.23 N ATOM 222 CA VAL A 26 -3.132 5.670 -7.060 1.00 0.20 C ATOM 223 C VAL A 26 -3.037 7.153 -6.747 1.00 0.22 C ATOM 224 O VAL A 26 -2.519 7.942 -7.539 1.00 0.24 O ATOM 225 CB VAL A 26 -1.786 5.190 -7.623 1.00 0.21 C ATOM 226 CG1 VAL A 26 -0.692 5.339 -6.575 1.00 0.19 C ATOM 227 CG2 VAL A 26 -1.896 3.751 -8.095 1.00 0.26 C ATOM 0 H VAL A 26 -3.949 5.313 -8.949 1.00 0.23 H new ATOM 0 HA VAL A 26 -3.342 5.106 -6.151 1.00 0.20 H new ATOM 0 HB VAL A 26 -1.521 5.809 -8.480 1.00 0.21 H new ATOM 0 HG11 VAL A 26 0.256 4.995 -6.988 1.00 0.19 H new ATOM 0 HG12 VAL A 26 -0.604 6.387 -6.287 1.00 0.19 H new ATOM 0 HG13 VAL A 26 -0.944 4.742 -5.698 1.00 0.19 H new ATOM 0 HG21 VAL A 26 -0.935 3.424 -8.492 1.00 0.26 H new ATOM 0 HG22 VAL A 26 -2.179 3.114 -7.257 1.00 0.26 H new ATOM 0 HG23 VAL A 26 -2.653 3.681 -8.876 1.00 0.26 H new ATOM 237 N LYS A 27 -3.554 7.519 -5.596 1.00 0.28 N ATOM 238 CA LYS A 27 -3.526 8.894 -5.140 1.00 0.33 C ATOM 239 C LYS A 27 -2.551 9.030 -3.981 1.00 0.26 C ATOM 240 O LYS A 27 -2.390 8.106 -3.180 1.00 0.31 O ATOM 241 CB LYS A 27 -4.939 9.335 -4.745 1.00 0.48 C ATOM 242 CG LYS A 27 -5.753 8.231 -4.093 1.00 1.03 C ATOM 243 CD LYS A 27 -7.215 8.611 -3.950 1.00 1.43 C ATOM 244 CE LYS A 27 -8.057 7.406 -3.562 1.00 2.04 C ATOM 245 NZ LYS A 27 -8.063 6.368 -4.630 1.00 2.50 N ATOM 0 H LYS A 27 -4.006 6.874 -4.948 1.00 0.28 H new ATOM 0 HA LYS A 27 -3.184 9.546 -5.944 1.00 0.33 H new ATOM 0 HB2 LYS A 27 -4.870 10.179 -4.059 1.00 0.48 H new ATOM 0 HB3 LYS A 27 -5.464 9.688 -5.633 1.00 0.48 H new ATOM 0 HG2 LYS A 27 -5.671 7.321 -4.688 1.00 1.03 H new ATOM 0 HG3 LYS A 27 -5.339 8.008 -3.110 1.00 1.03 H new ATOM 0 HD2 LYS A 27 -7.319 9.390 -3.195 1.00 1.43 H new ATOM 0 HD3 LYS A 27 -7.580 9.026 -4.889 1.00 1.43 H new ATOM 0 HE2 LYS A 27 -7.671 6.975 -2.638 1.00 2.04 H new ATOM 0 HE3 LYS A 27 -9.079 7.726 -3.361 1.00 2.04 H new ATOM 0 HZ1 LYS A 27 -9.042 6.184 -4.930 1.00 2.50 H new ATOM 0 HZ2 LYS A 27 -7.509 6.704 -5.444 1.00 2.50 H new ATOM 0 HZ3 LYS A 27 -7.643 5.490 -4.263 1.00 2.50 H new ATOM 259 N ARG A 28 -1.879 10.166 -3.920 1.00 0.26 N ATOM 260 CA ARG A 28 -0.849 10.398 -2.927 1.00 0.23 C ATOM 261 C ARG A 28 -1.451 10.550 -1.531 1.00 0.21 C ATOM 262 O ARG A 28 -2.522 11.138 -1.364 1.00 0.29 O ATOM 263 CB ARG A 28 -0.073 11.653 -3.309 1.00 0.31 C ATOM 264 CG ARG A 28 1.054 12.020 -2.366 1.00 1.25 C ATOM 265 CD ARG A 28 1.750 13.279 -2.836 1.00 1.23 C ATOM 266 NE ARG A 28 0.869 14.442 -2.766 1.00 1.92 N ATOM 267 CZ ARG A 28 0.914 15.466 -3.617 1.00 2.19 C ATOM 268 NH1 ARG A 28 1.812 15.488 -4.595 1.00 1.66 N ATOM 269 NH2 ARG A 28 0.060 16.470 -3.489 1.00 3.25 N ATOM 0 H ARG A 28 -2.032 10.949 -4.555 1.00 0.26 H new ATOM 0 HA ARG A 28 -0.178 9.539 -2.902 1.00 0.23 H new ATOM 0 HB2 ARG A 28 0.340 11.517 -4.309 1.00 0.31 H new ATOM 0 HB3 ARG A 28 -0.769 12.490 -3.363 1.00 0.31 H new ATOM 0 HG2 ARG A 28 0.661 12.169 -1.360 1.00 1.25 H new ATOM 0 HG3 ARG A 28 1.771 11.201 -2.310 1.00 1.25 H new ATOM 0 HD2 ARG A 28 2.635 13.456 -2.224 1.00 1.23 H new ATOM 0 HD3 ARG A 28 2.093 13.144 -3.862 1.00 1.23 H new ATOM 0 HE ARG A 28 0.176 14.472 -2.018 1.00 1.92 H new ATOM 0 HH11 ARG A 28 2.473 14.718 -4.698 1.00 1.66 H new ATOM 0 HH12 ARG A 28 1.841 16.275 -5.243 1.00 1.66 H new ATOM 0 HH21 ARG A 28 -0.632 16.459 -2.739 1.00 3.25 H new ATOM 0 HH22 ARG A 28 0.094 17.254 -4.140 1.00 3.25 H new ATOM 283 N ALA A 29 -0.743 10.035 -0.540 1.00 0.17 N ATOM 284 CA ALA A 29 -1.197 10.076 0.843 1.00 0.19 C ATOM 285 C ALA A 29 -0.161 10.767 1.724 1.00 0.24 C ATOM 286 O ALA A 29 1.047 10.607 1.532 1.00 0.33 O ATOM 287 CB ALA A 29 -1.469 8.665 1.344 1.00 0.16 C ATOM 0 H ALA A 29 0.160 9.578 -0.669 1.00 0.17 H new ATOM 0 HA ALA A 29 -2.123 10.649 0.892 1.00 0.19 H new ATOM 0 HB1 ALA A 29 -1.808 8.705 2.379 1.00 0.16 H new ATOM 0 HB2 ALA A 29 -2.240 8.202 0.728 1.00 0.16 H new ATOM 0 HB3 ALA A 29 -0.554 8.075 1.285 1.00 0.16 H new ATOM 293 N SER A 30 -0.659 11.539 2.687 1.00 0.30 N ATOM 294 CA SER A 30 0.177 12.357 3.561 1.00 0.37 C ATOM 295 C SER A 30 1.127 11.505 4.396 1.00 0.29 C ATOM 296 O SER A 30 2.220 11.951 4.753 1.00 0.42 O ATOM 297 CB SER A 30 -0.712 13.214 4.475 1.00 0.53 C ATOM 298 OG SER A 30 0.051 14.130 5.247 1.00 1.37 O ATOM 0 H SER A 30 -1.657 11.615 2.883 1.00 0.30 H new ATOM 0 HA SER A 30 0.787 13.005 2.932 1.00 0.37 H new ATOM 0 HB2 SER A 30 -1.434 13.762 3.869 1.00 0.53 H new ATOM 0 HB3 SER A 30 -1.282 12.565 5.140 1.00 0.53 H new ATOM 0 HG SER A 30 -0.548 14.658 5.814 1.00 1.37 H new ATOM 304 N SER A 31 0.716 10.286 4.702 1.00 0.19 N ATOM 305 CA SER A 31 1.535 9.384 5.495 1.00 0.19 C ATOM 306 C SER A 31 1.195 7.934 5.175 1.00 0.18 C ATOM 307 O SER A 31 0.260 7.666 4.412 1.00 0.21 O ATOM 308 CB SER A 31 1.323 9.646 6.988 1.00 0.25 C ATOM 309 OG SER A 31 -0.029 9.423 7.353 1.00 0.78 O ATOM 0 H SER A 31 -0.182 9.897 4.413 1.00 0.19 H new ATOM 0 HA SER A 31 2.581 9.565 5.246 1.00 0.19 H new ATOM 0 HB2 SER A 31 1.974 8.995 7.572 1.00 0.25 H new ATOM 0 HB3 SER A 31 1.603 10.672 7.225 1.00 0.25 H new ATOM 0 HG SER A 31 -0.071 8.728 8.043 1.00 0.78 H new ATOM 315 N LEU A 32 1.946 7.005 5.746 1.00 0.17 N ATOM 316 CA LEU A 32 1.644 5.593 5.589 1.00 0.18 C ATOM 317 C LEU A 32 0.335 5.255 6.285 1.00 0.18 C ATOM 318 O LEU A 32 -0.517 4.569 5.720 1.00 0.21 O ATOM 319 CB LEU A 32 2.763 4.729 6.147 1.00 0.20 C ATOM 320 CG LEU A 32 2.419 3.245 6.229 1.00 0.26 C ATOM 321 CD1 LEU A 32 2.993 2.501 5.041 1.00 0.81 C ATOM 322 CD2 LEU A 32 2.882 2.646 7.540 1.00 0.87 C ATOM 0 H LEU A 32 2.766 7.203 6.320 1.00 0.17 H new ATOM 0 HA LEU A 32 1.549 5.386 4.523 1.00 0.18 H new ATOM 0 HB2 LEU A 32 3.649 4.852 5.524 1.00 0.20 H new ATOM 0 HB3 LEU A 32 3.022 5.087 7.143 1.00 0.20 H new ATOM 0 HG LEU A 32 1.334 3.143 6.196 1.00 0.26 H new ATOM 0 HD11 LEU A 32 2.738 1.444 5.116 1.00 0.81 H new ATOM 0 HD12 LEU A 32 2.578 2.910 4.120 1.00 0.81 H new ATOM 0 HD13 LEU A 32 4.077 2.613 5.031 1.00 0.81 H new ATOM 0 HD21 LEU A 32 2.622 1.588 7.568 1.00 0.87 H new ATOM 0 HD22 LEU A 32 3.963 2.757 7.629 1.00 0.87 H new ATOM 0 HD23 LEU A 32 2.395 3.161 8.368 1.00 0.87 H new ATOM 334 N SER A 33 0.175 5.753 7.506 1.00 0.21 N ATOM 335 CA SER A 33 -1.043 5.530 8.268 1.00 0.24 C ATOM 336 C SER A 33 -2.254 6.076 7.509 1.00 0.20 C ATOM 337 O SER A 33 -3.351 5.525 7.583 1.00 0.20 O ATOM 338 CB SER A 33 -0.937 6.202 9.634 1.00 0.31 C ATOM 339 OG SER A 33 0.286 5.868 10.269 1.00 0.99 O ATOM 0 H SER A 33 0.877 6.315 7.988 1.00 0.21 H new ATOM 0 HA SER A 33 -1.174 4.457 8.409 1.00 0.24 H new ATOM 0 HB2 SER A 33 -1.008 7.284 9.518 1.00 0.31 H new ATOM 0 HB3 SER A 33 -1.773 5.893 10.261 1.00 0.31 H new ATOM 0 HG SER A 33 0.333 6.311 11.142 1.00 0.99 H new ATOM 345 N GLU A 34 -2.037 7.164 6.774 1.00 0.20 N ATOM 346 CA GLU A 34 -3.072 7.738 5.929 1.00 0.20 C ATOM 347 C GLU A 34 -3.449 6.751 4.829 1.00 0.18 C ATOM 348 O GLU A 34 -4.625 6.540 4.537 1.00 0.20 O ATOM 349 CB GLU A 34 -2.579 9.039 5.303 1.00 0.26 C ATOM 350 CG GLU A 34 -3.695 9.900 4.748 1.00 0.36 C ATOM 351 CD GLU A 34 -4.516 10.549 5.842 1.00 1.03 C ATOM 352 OE1 GLU A 34 -5.499 9.933 6.301 1.00 1.20 O ATOM 353 OE2 GLU A 34 -4.174 11.679 6.254 1.00 1.69 O ATOM 0 H GLU A 34 -1.149 7.665 6.749 1.00 0.20 H new ATOM 0 HA GLU A 34 -3.949 7.948 6.542 1.00 0.20 H new ATOM 0 HB2 GLU A 34 -2.029 9.608 6.052 1.00 0.26 H new ATOM 0 HB3 GLU A 34 -1.878 8.805 4.502 1.00 0.26 H new ATOM 0 HG2 GLU A 34 -3.271 10.673 4.108 1.00 0.36 H new ATOM 0 HG3 GLU A 34 -4.345 9.289 4.122 1.00 0.36 H new ATOM 360 N CYS A 35 -2.432 6.140 4.233 1.00 0.17 N ATOM 361 CA CYS A 35 -2.631 5.144 3.188 1.00 0.16 C ATOM 362 C CYS A 35 -3.315 3.905 3.759 1.00 0.16 C ATOM 363 O CYS A 35 -4.057 3.216 3.058 1.00 0.20 O ATOM 364 CB CYS A 35 -1.289 4.767 2.554 1.00 0.19 C ATOM 365 SG CYS A 35 -1.432 3.599 1.167 1.00 0.20 S ATOM 0 H CYS A 35 -1.453 6.319 4.458 1.00 0.17 H new ATOM 0 HA CYS A 35 -3.273 5.570 2.417 1.00 0.16 H new ATOM 0 HB2 CYS A 35 -0.796 5.674 2.203 1.00 0.19 H new ATOM 0 HB3 CYS A 35 -0.647 4.331 3.319 1.00 0.19 H new ATOM 370 N ARG A 36 -3.076 3.633 5.038 1.00 0.18 N ATOM 371 CA ARG A 36 -3.768 2.551 5.720 1.00 0.22 C ATOM 372 C ARG A 36 -5.268 2.785 5.654 1.00 0.25 C ATOM 373 O ARG A 36 -6.025 1.898 5.272 1.00 0.28 O ATOM 374 CB ARG A 36 -3.320 2.445 7.179 1.00 0.26 C ATOM 375 CG ARG A 36 -3.962 1.285 7.925 1.00 0.35 C ATOM 376 CD ARG A 36 -3.576 1.280 9.394 1.00 0.46 C ATOM 377 NE ARG A 36 -4.131 2.429 10.110 1.00 1.31 N ATOM 378 CZ ARG A 36 -4.180 2.529 11.435 1.00 1.67 C ATOM 379 NH1 ARG A 36 -3.661 1.573 12.194 1.00 1.32 N ATOM 380 NH2 ARG A 36 -4.743 3.590 11.999 1.00 2.77 N ATOM 0 H ARG A 36 -2.412 4.145 5.618 1.00 0.18 H new ATOM 0 HA ARG A 36 -3.521 1.614 5.221 1.00 0.22 H new ATOM 0 HB2 ARG A 36 -2.236 2.333 7.211 1.00 0.26 H new ATOM 0 HB3 ARG A 36 -3.560 3.376 7.694 1.00 0.26 H new ATOM 0 HG2 ARG A 36 -5.046 1.349 7.834 1.00 0.35 H new ATOM 0 HG3 ARG A 36 -3.659 0.344 7.466 1.00 0.35 H new ATOM 0 HD2 ARG A 36 -3.928 0.359 9.858 1.00 0.46 H new ATOM 0 HD3 ARG A 36 -2.490 1.287 9.484 1.00 0.46 H new ATOM 0 HE ARG A 36 -4.504 3.202 9.558 1.00 1.31 H new ATOM 0 HH11 ARG A 36 -3.223 0.760 11.761 1.00 1.32 H new ATOM 0 HH12 ARG A 36 -3.699 1.651 13.210 1.00 1.32 H new ATOM 0 HH21 ARG A 36 -5.138 4.328 11.416 1.00 2.77 H new ATOM 0 HH22 ARG A 36 -4.781 3.667 13.015 1.00 2.77 H new ATOM 394 N ALA A 37 -5.681 4.002 5.997 1.00 0.29 N ATOM 395 CA ALA A 37 -7.087 4.386 5.946 1.00 0.37 C ATOM 396 C ALA A 37 -7.637 4.239 4.531 1.00 0.37 C ATOM 397 O ALA A 37 -8.783 3.839 4.335 1.00 0.42 O ATOM 398 CB ALA A 37 -7.260 5.813 6.441 1.00 0.41 C ATOM 0 H ALA A 37 -5.057 4.743 6.315 1.00 0.29 H new ATOM 0 HA ALA A 37 -7.651 3.720 6.599 1.00 0.37 H new ATOM 0 HB1 ALA A 37 -8.314 6.088 6.398 1.00 0.41 H new ATOM 0 HB2 ALA A 37 -6.908 5.886 7.470 1.00 0.41 H new ATOM 0 HB3 ALA A 37 -6.683 6.489 5.811 1.00 0.41 H new ATOM 404 N ARG A 38 -6.798 4.546 3.553 1.00 0.33 N ATOM 405 CA ARG A 38 -7.155 4.390 2.149 1.00 0.36 C ATOM 406 C ARG A 38 -7.423 2.929 1.806 1.00 0.34 C ATOM 407 O ARG A 38 -8.281 2.622 0.976 1.00 0.42 O ATOM 408 CB ARG A 38 -6.064 4.954 1.260 1.00 0.39 C ATOM 409 CG ARG A 38 -6.324 6.383 0.848 1.00 0.73 C ATOM 410 CD ARG A 38 -6.219 7.312 2.030 1.00 1.47 C ATOM 411 NE ARG A 38 -6.453 8.706 1.664 1.00 1.91 N ATOM 412 CZ ARG A 38 -6.799 9.654 2.532 1.00 2.93 C ATOM 413 NH1 ARG A 38 -6.980 9.350 3.810 1.00 3.77 N ATOM 414 NH2 ARG A 38 -6.975 10.901 2.117 1.00 3.34 N ATOM 0 H ARG A 38 -5.857 4.908 3.707 1.00 0.33 H new ATOM 0 HA ARG A 38 -8.074 4.948 1.972 1.00 0.36 H new ATOM 0 HB2 ARG A 38 -5.110 4.900 1.785 1.00 0.39 H new ATOM 0 HB3 ARG A 38 -5.972 4.335 0.368 1.00 0.39 H new ATOM 0 HG2 ARG A 38 -5.608 6.681 0.082 1.00 0.73 H new ATOM 0 HG3 ARG A 38 -7.317 6.463 0.405 1.00 0.73 H new ATOM 0 HD2 ARG A 38 -6.941 7.012 2.790 1.00 1.47 H new ATOM 0 HD3 ARG A 38 -5.229 7.217 2.476 1.00 1.47 H new ATOM 0 HE ARG A 38 -6.345 8.969 0.684 1.00 1.91 H new ATOM 0 HH11 ARG A 38 -6.854 8.389 4.128 1.00 3.77 H new ATOM 0 HH12 ARG A 38 -7.245 10.077 4.475 1.00 3.77 H new ATOM 0 HH21 ARG A 38 -6.845 11.134 1.132 1.00 3.34 H new ATOM 0 HH22 ARG A 38 -7.240 11.627 2.782 1.00 3.34 H new ATOM 428 N CYS A 39 -6.702 2.028 2.459 1.00 0.28 N ATOM 429 CA CYS A 39 -6.901 0.603 2.247 1.00 0.31 C ATOM 430 C CYS A 39 -8.067 0.104 3.098 1.00 0.32 C ATOM 431 O CYS A 39 -8.746 -0.854 2.736 1.00 0.38 O ATOM 432 CB CYS A 39 -5.619 -0.169 2.571 1.00 0.36 C ATOM 433 SG CYS A 39 -5.247 -1.506 1.389 1.00 0.95 S ATOM 0 H CYS A 39 -5.976 2.259 3.138 1.00 0.28 H new ATOM 0 HA CYS A 39 -7.143 0.432 1.198 1.00 0.31 H new ATOM 0 HB2 CYS A 39 -4.781 0.528 2.592 1.00 0.36 H new ATOM 0 HB3 CYS A 39 -5.705 -0.594 3.571 1.00 0.36 H new ATOM 438 N GLN A 40 -8.307 0.776 4.222 1.00 0.35 N ATOM 439 CA GLN A 40 -9.448 0.470 5.085 1.00 0.41 C ATOM 440 C GLN A 40 -10.750 0.764 4.360 1.00 0.39 C ATOM 441 O GLN A 40 -11.798 0.197 4.663 1.00 0.44 O ATOM 442 CB GLN A 40 -9.385 1.296 6.370 1.00 0.48 C ATOM 443 CG GLN A 40 -8.143 1.035 7.193 1.00 0.85 C ATOM 444 CD GLN A 40 -8.147 1.772 8.516 1.00 1.23 C ATOM 445 OE1 GLN A 40 -7.663 2.900 8.615 1.00 1.75 O ATOM 446 NE2 GLN A 40 -8.700 1.147 9.541 1.00 1.90 N ATOM 0 H GLN A 40 -7.723 1.541 4.559 1.00 0.35 H new ATOM 0 HA GLN A 40 -9.408 -0.589 5.340 1.00 0.41 H new ATOM 0 HB2 GLN A 40 -9.426 2.355 6.115 1.00 0.48 H new ATOM 0 HB3 GLN A 40 -10.265 1.079 6.976 1.00 0.48 H new ATOM 0 HG2 GLN A 40 -8.055 -0.035 7.379 1.00 0.85 H new ATOM 0 HG3 GLN A 40 -7.265 1.332 6.620 1.00 0.85 H new ATOM 0 HE21 GLN A 40 -9.090 0.213 9.418 1.00 1.90 H new ATOM 0 HE22 GLN A 40 -8.737 1.599 10.455 1.00 1.90 H new ATOM 455 N ALA A 41 -10.661 1.669 3.401 1.00 0.36 N ATOM 456 CA ALA A 41 -11.805 2.055 2.589 1.00 0.37 C ATOM 457 C ALA A 41 -12.230 0.926 1.651 1.00 0.32 C ATOM 458 O ALA A 41 -13.358 0.906 1.163 1.00 0.41 O ATOM 459 CB ALA A 41 -11.481 3.313 1.796 1.00 0.45 C ATOM 0 H ALA A 41 -9.797 2.156 3.163 1.00 0.36 H new ATOM 0 HA ALA A 41 -12.641 2.261 3.258 1.00 0.37 H new ATOM 0 HB1 ALA A 41 -12.343 3.594 1.191 1.00 0.45 H new ATOM 0 HB2 ALA A 41 -11.240 4.124 2.483 1.00 0.45 H new ATOM 0 HB3 ALA A 41 -10.628 3.123 1.145 1.00 0.45 H new ATOM 465 N GLU A 42 -11.323 -0.011 1.399 1.00 0.37 N ATOM 466 CA GLU A 42 -11.619 -1.144 0.537 1.00 0.43 C ATOM 467 C GLU A 42 -11.778 -2.426 1.345 1.00 0.46 C ATOM 468 O GLU A 42 -10.933 -2.759 2.174 1.00 0.66 O ATOM 469 CB GLU A 42 -10.498 -1.334 -0.479 1.00 0.51 C ATOM 470 CG GLU A 42 -10.231 -0.111 -1.337 1.00 0.37 C ATOM 471 CD GLU A 42 -11.448 0.343 -2.113 1.00 1.03 C ATOM 472 OE1 GLU A 42 -12.252 -0.515 -2.530 1.00 1.53 O ATOM 473 OE2 GLU A 42 -11.597 1.566 -2.325 1.00 1.47 O ATOM 0 H GLU A 42 -10.377 -0.006 1.781 1.00 0.37 H new ATOM 0 HA GLU A 42 -12.557 -0.934 0.023 1.00 0.43 H new ATOM 0 HB2 GLU A 42 -9.583 -1.601 0.050 1.00 0.51 H new ATOM 0 HB3 GLU A 42 -10.748 -2.173 -1.128 1.00 0.51 H new ATOM 0 HG2 GLU A 42 -9.887 0.705 -0.701 1.00 0.37 H new ATOM 0 HG3 GLU A 42 -9.424 -0.333 -2.035 1.00 0.37 H new ATOM 480 N LYS A 43 -12.853 -3.153 1.084 1.00 0.49 N ATOM 481 CA LYS A 43 -13.066 -4.451 1.712 1.00 0.54 C ATOM 482 C LYS A 43 -12.283 -5.525 0.962 1.00 0.50 C ATOM 483 O LYS A 43 -12.121 -6.651 1.434 1.00 0.67 O ATOM 484 CB LYS A 43 -14.557 -4.797 1.751 1.00 0.66 C ATOM 485 CG LYS A 43 -15.225 -4.802 0.385 1.00 1.47 C ATOM 486 CD LYS A 43 -16.690 -5.202 0.474 1.00 2.04 C ATOM 487 CE LYS A 43 -17.510 -4.193 1.268 1.00 2.80 C ATOM 488 NZ LYS A 43 -17.473 -2.837 0.663 1.00 3.38 N ATOM 0 H LYS A 43 -13.592 -2.868 0.442 1.00 0.49 H new ATOM 0 HA LYS A 43 -12.705 -4.406 2.740 1.00 0.54 H new ATOM 0 HB2 LYS A 43 -14.680 -5.779 2.208 1.00 0.66 H new ATOM 0 HB3 LYS A 43 -15.070 -4.080 2.392 1.00 0.66 H new ATOM 0 HG2 LYS A 43 -15.145 -3.811 -0.062 1.00 1.47 H new ATOM 0 HG3 LYS A 43 -14.699 -5.493 -0.274 1.00 1.47 H new ATOM 0 HD2 LYS A 43 -17.102 -5.294 -0.531 1.00 2.04 H new ATOM 0 HD3 LYS A 43 -16.770 -6.183 0.942 1.00 2.04 H new ATOM 0 HE2 LYS A 43 -18.544 -4.534 1.327 1.00 2.80 H new ATOM 0 HE3 LYS A 43 -17.132 -4.144 2.289 1.00 2.80 H new ATOM 0 HZ1 LYS A 43 -18.207 -2.243 1.098 1.00 3.38 H new ATOM 0 HZ2 LYS A 43 -16.539 -2.409 0.827 1.00 3.38 H new ATOM 0 HZ3 LYS A 43 -17.646 -2.908 -0.360 1.00 3.38 H new ATOM 502 N GLU A 44 -11.805 -5.156 -0.221 1.00 0.38 N ATOM 503 CA GLU A 44 -10.972 -6.033 -1.033 1.00 0.40 C ATOM 504 C GLU A 44 -9.520 -5.995 -0.568 1.00 0.35 C ATOM 505 O GLU A 44 -8.729 -6.874 -0.904 1.00 0.37 O ATOM 506 CB GLU A 44 -11.042 -5.606 -2.501 1.00 0.53 C ATOM 507 CG GLU A 44 -12.326 -6.000 -3.209 1.00 0.98 C ATOM 508 CD GLU A 44 -12.436 -7.494 -3.422 1.00 1.37 C ATOM 509 OE1 GLU A 44 -11.498 -8.091 -3.995 1.00 1.87 O ATOM 510 OE2 GLU A 44 -13.460 -8.079 -3.023 1.00 1.96 O ATOM 0 H GLU A 44 -11.983 -4.244 -0.642 1.00 0.38 H new ATOM 0 HA GLU A 44 -11.348 -7.050 -0.924 1.00 0.40 H new ATOM 0 HB2 GLU A 44 -10.928 -4.523 -2.558 1.00 0.53 H new ATOM 0 HB3 GLU A 44 -10.198 -6.044 -3.035 1.00 0.53 H new ATOM 0 HG2 GLU A 44 -13.179 -5.656 -2.625 1.00 0.98 H new ATOM 0 HG3 GLU A 44 -12.375 -5.494 -4.173 1.00 0.98 H new ATOM 517 N CYS A 45 -9.176 -4.977 0.207 1.00 0.32 N ATOM 518 CA CYS A 45 -7.791 -4.750 0.604 1.00 0.31 C ATOM 519 C CYS A 45 -7.289 -5.819 1.565 1.00 0.33 C ATOM 520 O CYS A 45 -7.993 -6.220 2.494 1.00 0.55 O ATOM 521 CB CYS A 45 -7.646 -3.370 1.252 1.00 0.38 C ATOM 522 SG CYS A 45 -6.107 -3.149 2.207 1.00 0.62 S ATOM 0 H CYS A 45 -9.837 -4.293 0.575 1.00 0.32 H new ATOM 0 HA CYS A 45 -7.184 -4.800 -0.300 1.00 0.31 H new ATOM 0 HB2 CYS A 45 -7.689 -2.609 0.473 1.00 0.38 H new ATOM 0 HB3 CYS A 45 -8.497 -3.200 1.911 1.00 0.38 H new ATOM 527 N SER A 46 -6.069 -6.276 1.327 1.00 0.25 N ATOM 528 CA SER A 46 -5.402 -7.202 2.228 1.00 0.27 C ATOM 529 C SER A 46 -4.046 -6.647 2.641 1.00 0.26 C ATOM 530 O SER A 46 -3.410 -7.153 3.569 1.00 0.35 O ATOM 531 CB SER A 46 -5.216 -8.555 1.541 1.00 0.30 C ATOM 532 OG SER A 46 -4.524 -8.402 0.308 1.00 1.28 O ATOM 0 H SER A 46 -5.517 -6.017 0.509 1.00 0.25 H new ATOM 0 HA SER A 46 -6.019 -7.332 3.117 1.00 0.27 H new ATOM 0 HB2 SER A 46 -4.660 -9.227 2.195 1.00 0.30 H new ATOM 0 HB3 SER A 46 -6.188 -9.015 1.363 1.00 0.30 H new ATOM 0 HG SER A 46 -4.685 -9.186 -0.257 1.00 1.28 H new ATOM 538 N HIS A 47 -3.615 -5.602 1.939 1.00 0.21 N ATOM 539 CA HIS A 47 -2.311 -4.993 2.165 1.00 0.20 C ATOM 540 C HIS A 47 -2.187 -3.737 1.316 1.00 0.18 C ATOM 541 O HIS A 47 -2.798 -3.639 0.253 1.00 0.22 O ATOM 542 CB HIS A 47 -1.184 -5.974 1.817 1.00 0.22 C ATOM 543 CG HIS A 47 -1.103 -6.289 0.356 1.00 0.22 C ATOM 544 ND1 HIS A 47 -2.052 -7.032 -0.314 1.00 0.26 N ATOM 545 CD2 HIS A 47 -0.206 -5.903 -0.574 1.00 0.30 C ATOM 546 CE1 HIS A 47 -1.743 -7.081 -1.593 1.00 0.29 C ATOM 547 NE2 HIS A 47 -0.625 -6.405 -1.779 1.00 0.32 N ATOM 0 H HIS A 47 -4.159 -5.156 1.200 1.00 0.21 H new ATOM 0 HA HIS A 47 -2.222 -4.733 3.220 1.00 0.20 H new ATOM 0 HB2 HIS A 47 -0.233 -5.555 2.144 1.00 0.22 H new ATOM 0 HB3 HIS A 47 -1.333 -6.899 2.373 1.00 0.22 H new ATOM 0 HD1 HIS A 47 -2.865 -7.474 0.114 1.00 0.26 H new ATOM 0 HD2 HIS A 47 0.679 -5.308 -0.401 1.00 0.30 H new ATOM 0 HE1 HIS A 47 -2.309 -7.589 -2.360 1.00 0.29 H new ATOM 556 N TYR A 48 -1.391 -2.789 1.765 1.00 0.15 N ATOM 557 CA TYR A 48 -1.208 -1.557 1.018 1.00 0.14 C ATOM 558 C TYR A 48 0.268 -1.203 0.898 1.00 0.13 C ATOM 559 O TYR A 48 1.021 -1.294 1.865 1.00 0.17 O ATOM 560 CB TYR A 48 -1.985 -0.402 1.665 1.00 0.16 C ATOM 561 CG TYR A 48 -1.632 -0.141 3.115 1.00 0.20 C ATOM 562 CD1 TYR A 48 -2.281 -0.819 4.138 1.00 0.26 C ATOM 563 CD2 TYR A 48 -0.654 0.782 3.457 1.00 0.28 C ATOM 564 CE1 TYR A 48 -1.963 -0.585 5.461 1.00 0.34 C ATOM 565 CE2 TYR A 48 -0.330 1.020 4.777 1.00 0.36 C ATOM 566 CZ TYR A 48 -0.985 0.335 5.775 1.00 0.40 C ATOM 567 OH TYR A 48 -0.661 0.572 7.094 1.00 0.47 O ATOM 0 H TYR A 48 -0.863 -2.844 2.636 1.00 0.15 H new ATOM 0 HA TYR A 48 -1.603 -1.717 0.015 1.00 0.14 H new ATOM 0 HB2 TYR A 48 -1.804 0.507 1.091 1.00 0.16 H new ATOM 0 HB3 TYR A 48 -3.052 -0.615 1.597 1.00 0.16 H new ATOM 0 HD1 TYR A 48 -3.047 -1.541 3.895 1.00 0.26 H new ATOM 0 HD2 TYR A 48 -0.138 1.323 2.677 1.00 0.28 H new ATOM 0 HE1 TYR A 48 -2.477 -1.120 6.246 1.00 0.34 H new ATOM 0 HE2 TYR A 48 0.435 1.741 5.026 1.00 0.36 H new ATOM 0 HH TYR A 48 0.048 1.247 7.141 1.00 0.47 H new ATOM 577 N THR A 49 0.673 -0.821 -0.302 1.00 0.13 N ATOM 578 CA THR A 49 2.026 -0.355 -0.538 1.00 0.13 C ATOM 579 C THR A 49 2.037 1.157 -0.602 1.00 0.12 C ATOM 580 O THR A 49 1.476 1.758 -1.509 1.00 0.18 O ATOM 581 CB THR A 49 2.616 -0.929 -1.842 1.00 0.15 C ATOM 582 OG1 THR A 49 2.744 -2.351 -1.728 1.00 0.17 O ATOM 583 CG2 THR A 49 3.975 -0.307 -2.162 1.00 0.16 C ATOM 0 H THR A 49 0.079 -0.825 -1.131 1.00 0.13 H new ATOM 0 HA THR A 49 2.645 -0.703 0.289 1.00 0.13 H new ATOM 0 HB THR A 49 1.936 -0.685 -2.659 1.00 0.15 H new ATOM 0 HG1 THR A 49 3.320 -2.568 -0.965 1.00 0.17 H new ATOM 0 HG21 THR A 49 4.362 -0.734 -3.087 1.00 0.16 H new ATOM 0 HG22 THR A 49 3.863 0.771 -2.279 1.00 0.16 H new ATOM 0 HG23 THR A 49 4.670 -0.514 -1.348 1.00 0.16 H new ATOM 591 N TYR A 50 2.645 1.772 0.378 1.00 0.17 N ATOM 592 CA TYR A 50 2.743 3.204 0.405 1.00 0.16 C ATOM 593 C TYR A 50 4.159 3.624 0.064 1.00 0.14 C ATOM 594 O TYR A 50 5.099 3.338 0.809 1.00 0.16 O ATOM 595 CB TYR A 50 2.332 3.726 1.775 1.00 0.20 C ATOM 596 CG TYR A 50 2.620 5.188 1.983 1.00 0.19 C ATOM 597 CD1 TYR A 50 1.944 6.167 1.270 1.00 0.20 C ATOM 598 CD2 TYR A 50 3.576 5.585 2.898 1.00 0.20 C ATOM 599 CE1 TYR A 50 2.221 7.503 1.466 1.00 0.23 C ATOM 600 CE2 TYR A 50 3.860 6.913 3.106 1.00 0.23 C ATOM 601 CZ TYR A 50 3.179 7.875 2.385 1.00 0.25 C ATOM 602 OH TYR A 50 3.453 9.210 2.581 1.00 0.28 O ATOM 0 H TYR A 50 3.081 1.300 1.170 1.00 0.17 H new ATOM 0 HA TYR A 50 2.069 3.631 -0.337 1.00 0.16 H new ATOM 0 HB2 TYR A 50 1.265 3.553 1.914 1.00 0.20 H new ATOM 0 HB3 TYR A 50 2.850 3.151 2.542 1.00 0.20 H new ATOM 0 HD1 TYR A 50 1.191 5.879 0.552 1.00 0.20 H new ATOM 0 HD2 TYR A 50 4.111 4.835 3.462 1.00 0.20 H new ATOM 0 HE1 TYR A 50 1.690 8.255 0.902 1.00 0.23 H new ATOM 0 HE2 TYR A 50 4.610 7.203 3.827 1.00 0.23 H new ATOM 0 HH TYR A 50 2.708 9.750 2.243 1.00 0.28 H new ATOM 612 N ASN A 51 4.307 4.274 -1.072 1.00 0.16 N ATOM 613 CA ASN A 51 5.604 4.756 -1.496 1.00 0.20 C ATOM 614 C ASN A 51 5.878 6.083 -0.820 1.00 0.19 C ATOM 615 O ASN A 51 5.353 7.114 -1.226 1.00 0.22 O ATOM 616 CB ASN A 51 5.665 4.913 -3.014 1.00 0.27 C ATOM 617 CG ASN A 51 7.077 5.166 -3.502 1.00 0.34 C ATOM 618 OD1 ASN A 51 7.534 6.306 -3.572 1.00 0.44 O ATOM 619 ND2 ASN A 51 7.782 4.101 -3.835 1.00 0.62 N ATOM 0 H ASN A 51 3.545 4.480 -1.718 1.00 0.16 H new ATOM 0 HA ASN A 51 6.364 4.029 -1.210 1.00 0.20 H new ATOM 0 HB2 ASN A 51 5.274 4.013 -3.488 1.00 0.27 H new ATOM 0 HB3 ASN A 51 5.022 5.739 -3.319 1.00 0.27 H new ATOM 0 HD21 ASN A 51 8.742 4.207 -4.164 1.00 0.62 H new ATOM 0 HD22 ASN A 51 7.367 3.172 -3.763 1.00 0.62 H new ATOM 626 N VAL A 52 6.692 6.044 0.219 1.00 0.18 N ATOM 627 CA VAL A 52 6.929 7.210 1.055 1.00 0.22 C ATOM 628 C VAL A 52 7.733 8.276 0.315 1.00 0.31 C ATOM 629 O VAL A 52 7.661 9.459 0.645 1.00 0.44 O ATOM 630 CB VAL A 52 7.663 6.822 2.356 1.00 0.27 C ATOM 631 CG1 VAL A 52 6.921 5.719 3.083 1.00 0.91 C ATOM 632 CG2 VAL A 52 9.078 6.378 2.067 1.00 1.04 C ATOM 0 H VAL A 52 7.205 5.211 0.507 1.00 0.18 H new ATOM 0 HA VAL A 52 5.952 7.623 1.307 1.00 0.22 H new ATOM 0 HB VAL A 52 7.696 7.706 2.992 1.00 0.27 H new ATOM 0 HG11 VAL A 52 7.456 5.462 3.997 1.00 0.91 H new ATOM 0 HG12 VAL A 52 5.917 6.060 3.335 1.00 0.91 H new ATOM 0 HG13 VAL A 52 6.855 4.840 2.441 1.00 0.91 H new ATOM 0 HG21 VAL A 52 9.573 6.110 3.000 1.00 1.04 H new ATOM 0 HG22 VAL A 52 9.060 5.512 1.405 1.00 1.04 H new ATOM 0 HG23 VAL A 52 9.623 7.191 1.587 1.00 1.04 H new ATOM 642 N LYS A 53 8.480 7.852 -0.697 1.00 0.33 N ATOM 643 CA LYS A 53 9.335 8.761 -1.446 1.00 0.45 C ATOM 644 C LYS A 53 8.524 9.617 -2.415 1.00 0.44 C ATOM 645 O LYS A 53 8.640 10.842 -2.413 1.00 0.59 O ATOM 646 CB LYS A 53 10.427 7.982 -2.182 1.00 0.58 C ATOM 647 CG LYS A 53 11.579 7.548 -1.288 1.00 1.03 C ATOM 648 CD LYS A 53 12.252 8.738 -0.617 1.00 1.31 C ATOM 649 CE LYS A 53 13.519 8.326 0.114 1.00 1.33 C ATOM 650 NZ LYS A 53 14.575 7.866 -0.825 1.00 1.68 N ATOM 0 H LYS A 53 8.510 6.884 -1.017 1.00 0.33 H new ATOM 0 HA LYS A 53 9.813 9.437 -0.737 1.00 0.45 H new ATOM 0 HB2 LYS A 53 9.983 7.099 -2.642 1.00 0.58 H new ATOM 0 HB3 LYS A 53 10.819 8.599 -2.990 1.00 0.58 H new ATOM 0 HG2 LYS A 53 11.209 6.862 -0.526 1.00 1.03 H new ATOM 0 HG3 LYS A 53 12.313 7.001 -1.880 1.00 1.03 H new ATOM 0 HD2 LYS A 53 12.493 9.491 -1.367 1.00 1.31 H new ATOM 0 HD3 LYS A 53 11.559 9.199 0.087 1.00 1.31 H new ATOM 0 HE2 LYS A 53 13.893 9.168 0.696 1.00 1.33 H new ATOM 0 HE3 LYS A 53 13.288 7.528 0.820 1.00 1.33 H new ATOM 0 HZ1 LYS A 53 15.495 7.869 -0.341 1.00 1.68 H new ATOM 0 HZ2 LYS A 53 14.357 6.902 -1.147 1.00 1.68 H new ATOM 0 HZ3 LYS A 53 14.613 8.505 -1.645 1.00 1.68 H new ATOM 664 N SER A 54 7.701 8.985 -3.239 1.00 0.34 N ATOM 665 CA SER A 54 6.825 9.727 -4.134 1.00 0.36 C ATOM 666 C SER A 54 5.625 10.264 -3.361 1.00 0.33 C ATOM 667 O SER A 54 5.116 11.350 -3.645 1.00 0.43 O ATOM 668 CB SER A 54 6.358 8.834 -5.286 1.00 0.40 C ATOM 669 OG SER A 54 7.460 8.201 -5.918 1.00 0.94 O ATOM 0 H SER A 54 7.621 7.970 -3.307 1.00 0.34 H new ATOM 0 HA SER A 54 7.380 10.567 -4.552 1.00 0.36 H new ATOM 0 HB2 SER A 54 5.668 8.079 -4.909 1.00 0.40 H new ATOM 0 HB3 SER A 54 5.810 9.431 -6.015 1.00 0.40 H new ATOM 0 HG SER A 54 7.772 7.456 -5.363 1.00 0.94 H new ATOM 675 N GLY A 55 5.198 9.501 -2.361 1.00 0.26 N ATOM 676 CA GLY A 55 4.054 9.880 -1.557 1.00 0.24 C ATOM 677 C GLY A 55 2.815 9.101 -1.941 1.00 0.20 C ATOM 678 O GLY A 55 1.760 9.254 -1.331 1.00 0.27 O ATOM 0 H GLY A 55 5.630 8.617 -2.092 1.00 0.26 H new ATOM 0 HA2 GLY A 55 4.278 9.711 -0.504 1.00 0.24 H new ATOM 0 HA3 GLY A 55 3.864 10.947 -1.675 1.00 0.24 H new ATOM 682 N LEU A 56 2.954 8.246 -2.940 1.00 0.22 N ATOM 683 CA LEU A 56 1.818 7.541 -3.516 1.00 0.19 C ATOM 684 C LEU A 56 1.322 6.425 -2.606 1.00 0.15 C ATOM 685 O LEU A 56 2.110 5.730 -1.967 1.00 0.14 O ATOM 686 CB LEU A 56 2.192 6.964 -4.879 1.00 0.22 C ATOM 687 CG LEU A 56 2.587 7.993 -5.940 1.00 0.33 C ATOM 688 CD1 LEU A 56 3.046 7.297 -7.211 1.00 0.40 C ATOM 689 CD2 LEU A 56 1.422 8.925 -6.237 1.00 0.37 C ATOM 0 H LEU A 56 3.850 8.021 -3.373 1.00 0.22 H new ATOM 0 HA LEU A 56 1.011 8.264 -3.632 1.00 0.19 H new ATOM 0 HB2 LEU A 56 3.020 6.268 -4.745 1.00 0.22 H new ATOM 0 HB3 LEU A 56 1.348 6.386 -5.254 1.00 0.22 H new ATOM 0 HG LEU A 56 3.415 8.587 -5.553 1.00 0.33 H new ATOM 0 HD11 LEU A 56 3.323 8.044 -7.955 1.00 0.40 H new ATOM 0 HD12 LEU A 56 3.908 6.668 -6.990 1.00 0.40 H new ATOM 0 HD13 LEU A 56 2.236 6.680 -7.601 1.00 0.40 H new ATOM 0 HD21 LEU A 56 1.720 9.651 -6.994 1.00 0.37 H new ATOM 0 HD22 LEU A 56 0.576 8.344 -6.605 1.00 0.37 H new ATOM 0 HD23 LEU A 56 1.134 9.449 -5.326 1.00 0.37 H new ATOM 701 N CYS A 57 0.010 6.257 -2.566 1.00 0.14 N ATOM 702 CA CYS A 57 -0.609 5.206 -1.776 1.00 0.13 C ATOM 703 C CYS A 57 -1.187 4.128 -2.688 1.00 0.11 C ATOM 704 O CYS A 57 -1.942 4.432 -3.614 1.00 0.13 O ATOM 705 CB CYS A 57 -1.716 5.788 -0.899 1.00 0.17 C ATOM 706 SG CYS A 57 -2.739 4.530 -0.070 1.00 0.20 S ATOM 0 H CYS A 57 -0.652 6.841 -3.077 1.00 0.14 H new ATOM 0 HA CYS A 57 0.153 4.759 -1.138 1.00 0.13 H new ATOM 0 HB2 CYS A 57 -1.266 6.432 -0.143 1.00 0.17 H new ATOM 0 HB3 CYS A 57 -2.359 6.418 -1.513 1.00 0.17 H new ATOM 711 N TYR A 58 -0.826 2.876 -2.440 1.00 0.11 N ATOM 712 CA TYR A 58 -1.339 1.763 -3.229 1.00 0.13 C ATOM 713 C TYR A 58 -2.123 0.783 -2.369 1.00 0.13 C ATOM 714 O TYR A 58 -1.560 -0.205 -1.889 1.00 0.12 O ATOM 715 CB TYR A 58 -0.211 0.980 -3.898 1.00 0.15 C ATOM 716 CG TYR A 58 0.621 1.765 -4.875 1.00 0.17 C ATOM 717 CD1 TYR A 58 1.710 2.495 -4.438 1.00 0.18 C ATOM 718 CD2 TYR A 58 0.307 1.790 -6.225 1.00 0.21 C ATOM 719 CE1 TYR A 58 2.471 3.227 -5.316 1.00 0.21 C ATOM 720 CE2 TYR A 58 1.059 2.521 -7.115 1.00 0.24 C ATOM 721 CZ TYR A 58 2.163 3.180 -6.689 1.00 0.24 C ATOM 722 OH TYR A 58 2.898 3.976 -7.541 1.00 0.28 O ATOM 0 H TYR A 58 -0.180 2.605 -1.699 1.00 0.11 H new ATOM 0 HA TYR A 58 -1.988 2.207 -3.984 1.00 0.13 H new ATOM 0 HB2 TYR A 58 0.445 0.584 -3.122 1.00 0.15 H new ATOM 0 HB3 TYR A 58 -0.642 0.125 -4.418 1.00 0.15 H new ATOM 0 HD1 TYR A 58 1.967 2.490 -3.389 1.00 0.18 H new ATOM 0 HD2 TYR A 58 -0.542 1.226 -6.584 1.00 0.21 H new ATOM 0 HE1 TYR A 58 3.293 3.829 -4.959 1.00 0.21 H new ATOM 0 HE2 TYR A 58 0.769 2.570 -8.154 1.00 0.24 H new ATOM 0 HH TYR A 58 2.585 3.848 -8.461 1.00 0.28 H new ATOM 732 N PRO A 59 -3.419 1.023 -2.160 1.00 0.15 N ATOM 733 CA PRO A 59 -4.297 0.027 -1.562 1.00 0.16 C ATOM 734 C PRO A 59 -4.414 -1.159 -2.505 1.00 0.15 C ATOM 735 O PRO A 59 -4.828 -0.997 -3.650 1.00 0.16 O ATOM 736 CB PRO A 59 -5.642 0.752 -1.424 1.00 0.20 C ATOM 737 CG PRO A 59 -5.316 2.200 -1.558 1.00 0.32 C ATOM 738 CD PRO A 59 -4.134 2.261 -2.479 1.00 0.20 C ATOM 0 HA PRO A 59 -3.941 -0.355 -0.605 1.00 0.16 H new ATOM 0 HB2 PRO A 59 -6.343 0.433 -2.195 1.00 0.20 H new ATOM 0 HB3 PRO A 59 -6.108 0.540 -0.462 1.00 0.20 H new ATOM 0 HG2 PRO A 59 -6.160 2.756 -1.966 1.00 0.32 H new ATOM 0 HG3 PRO A 59 -5.082 2.641 -0.589 1.00 0.32 H new ATOM 0 HD2 PRO A 59 -4.437 2.297 -3.526 1.00 0.20 H new ATOM 0 HD3 PRO A 59 -3.521 3.143 -2.294 1.00 0.20 H new ATOM 746 N LYS A 60 -4.012 -2.335 -2.057 1.00 0.14 N ATOM 747 CA LYS A 60 -3.966 -3.489 -2.942 1.00 0.14 C ATOM 748 C LYS A 60 -4.825 -4.630 -2.432 1.00 0.13 C ATOM 749 O LYS A 60 -4.895 -4.899 -1.230 1.00 0.14 O ATOM 750 CB LYS A 60 -2.524 -3.943 -3.147 1.00 0.16 C ATOM 751 CG LYS A 60 -1.693 -2.925 -3.907 1.00 0.20 C ATOM 752 CD LYS A 60 -0.276 -3.408 -4.129 1.00 0.29 C ATOM 753 CE LYS A 60 0.586 -2.333 -4.771 1.00 0.39 C ATOM 754 NZ LYS A 60 0.137 -1.989 -6.151 1.00 0.82 N ATOM 0 H LYS A 60 -3.716 -2.517 -1.098 1.00 0.14 H new ATOM 0 HA LYS A 60 -4.378 -3.184 -3.904 1.00 0.14 H new ATOM 0 HB2 LYS A 60 -2.064 -4.130 -2.176 1.00 0.16 H new ATOM 0 HB3 LYS A 60 -2.518 -4.888 -3.689 1.00 0.16 H new ATOM 0 HG2 LYS A 60 -2.162 -2.719 -4.869 1.00 0.20 H new ATOM 0 HG3 LYS A 60 -1.674 -1.986 -3.354 1.00 0.20 H new ATOM 0 HD2 LYS A 60 0.161 -3.705 -3.176 1.00 0.29 H new ATOM 0 HD3 LYS A 60 -0.288 -4.294 -4.764 1.00 0.29 H new ATOM 0 HE2 LYS A 60 0.564 -1.437 -4.151 1.00 0.39 H new ATOM 0 HE3 LYS A 60 1.621 -2.673 -4.803 1.00 0.39 H new ATOM 0 HZ1 LYS A 60 0.910 -1.513 -6.659 1.00 0.82 H new ATOM 0 HZ2 LYS A 60 -0.126 -2.858 -6.657 1.00 0.82 H new ATOM 0 HZ3 LYS A 60 -0.686 -1.355 -6.100 1.00 0.82 H new ATOM 768 N ARG A 61 -5.490 -5.287 -3.364 1.00 0.15 N ATOM 769 CA ARG A 61 -6.398 -6.363 -3.039 1.00 0.17 C ATOM 770 C ARG A 61 -5.835 -7.702 -3.471 1.00 0.17 C ATOM 771 O ARG A 61 -4.781 -7.774 -4.109 1.00 0.22 O ATOM 772 CB ARG A 61 -7.752 -6.144 -3.695 1.00 0.28 C ATOM 773 CG ARG A 61 -7.779 -6.374 -5.190 1.00 0.39 C ATOM 774 CD ARG A 61 -9.210 -6.508 -5.655 1.00 0.70 C ATOM 775 NE ARG A 61 -9.314 -6.925 -7.053 1.00 0.64 N ATOM 776 CZ ARG A 61 -10.228 -7.788 -7.506 1.00 1.22 C ATOM 777 NH1 ARG A 61 -11.104 -8.344 -6.672 1.00 2.00 N ATOM 778 NH2 ARG A 61 -10.264 -8.099 -8.796 1.00 1.20 N ATOM 0 H ARG A 61 -5.414 -5.089 -4.362 1.00 0.15 H new ATOM 0 HA ARG A 61 -6.524 -6.369 -1.956 1.00 0.17 H new ATOM 0 HB2 ARG A 61 -8.478 -6.808 -3.227 1.00 0.28 H new ATOM 0 HB3 ARG A 61 -8.077 -5.123 -3.493 1.00 0.28 H new ATOM 0 HG2 ARG A 61 -7.295 -5.544 -5.705 1.00 0.39 H new ATOM 0 HG3 ARG A 61 -7.219 -7.275 -5.440 1.00 0.39 H new ATOM 0 HD2 ARG A 61 -9.726 -7.233 -5.025 1.00 0.70 H new ATOM 0 HD3 ARG A 61 -9.720 -5.553 -5.526 1.00 0.70 H new ATOM 0 HE ARG A 61 -8.650 -6.534 -7.721 1.00 0.64 H new ATOM 0 HH11 ARG A 61 -11.081 -8.112 -5.679 1.00 2.00 H new ATOM 0 HH12 ARG A 61 -11.799 -9.002 -7.026 1.00 2.00 H new ATOM 0 HH21 ARG A 61 -9.594 -7.679 -9.441 1.00 1.20 H new ATOM 0 HH22 ARG A 61 -10.961 -8.758 -9.143 1.00 1.20 H new ATOM 792 N GLY A 62 -6.554 -8.747 -3.115 1.00 0.22 N ATOM 793 CA GLY A 62 -6.175 -10.092 -3.503 1.00 0.30 C ATOM 794 C GLY A 62 -4.874 -10.541 -2.871 1.00 0.29 C ATOM 795 O GLY A 62 -4.568 -10.179 -1.733 1.00 0.37 O ATOM 0 H GLY A 62 -7.406 -8.691 -2.557 1.00 0.22 H new ATOM 0 HA2 GLY A 62 -6.969 -10.784 -3.221 1.00 0.30 H new ATOM 0 HA3 GLY A 62 -6.082 -10.140 -4.588 1.00 0.30 H new ATOM 799 N LYS A 63 -4.106 -11.325 -3.613 1.00 0.39 N ATOM 800 CA LYS A 63 -2.837 -11.831 -3.118 1.00 0.48 C ATOM 801 C LYS A 63 -1.741 -10.796 -3.343 1.00 0.40 C ATOM 802 O LYS A 63 -1.798 -10.006 -4.289 1.00 0.49 O ATOM 803 CB LYS A 63 -2.471 -13.148 -3.803 1.00 0.71 C ATOM 804 CG LYS A 63 -1.744 -12.954 -5.114 1.00 1.73 C ATOM 805 CD LYS A 63 -1.338 -14.279 -5.743 1.00 2.07 C ATOM 806 CE LYS A 63 -0.325 -15.028 -4.888 1.00 2.93 C ATOM 807 NZ LYS A 63 0.951 -14.275 -4.733 1.00 3.72 N ATOM 0 H LYS A 63 -4.340 -11.624 -4.560 1.00 0.39 H new ATOM 0 HA LYS A 63 -2.934 -12.020 -2.049 1.00 0.48 H new ATOM 0 HB2 LYS A 63 -1.846 -13.738 -3.132 1.00 0.71 H new ATOM 0 HB3 LYS A 63 -3.380 -13.723 -3.980 1.00 0.71 H new ATOM 0 HG2 LYS A 63 -2.384 -12.406 -5.805 1.00 1.73 H new ATOM 0 HG3 LYS A 63 -0.856 -12.344 -4.949 1.00 1.73 H new ATOM 0 HD2 LYS A 63 -2.223 -14.900 -5.884 1.00 2.07 H new ATOM 0 HD3 LYS A 63 -0.915 -14.097 -6.731 1.00 2.07 H new ATOM 0 HE2 LYS A 63 -0.754 -15.219 -3.904 1.00 2.93 H new ATOM 0 HE3 LYS A 63 -0.119 -15.999 -5.339 1.00 2.93 H new ATOM 0 HZ1 LYS A 63 1.665 -14.889 -4.292 1.00 3.72 H new ATOM 0 HZ2 LYS A 63 1.289 -13.968 -5.668 1.00 3.72 H new ATOM 0 HZ3 LYS A 63 0.791 -13.442 -4.132 1.00 3.72 H new ATOM 821 N PRO A 64 -0.741 -10.771 -2.460 1.00 0.41 N ATOM 822 CA PRO A 64 0.372 -9.848 -2.553 1.00 0.38 C ATOM 823 C PRO A 64 1.567 -10.418 -3.313 1.00 0.35 C ATOM 824 O PRO A 64 1.632 -11.614 -3.613 1.00 0.44 O ATOM 825 CB PRO A 64 0.731 -9.658 -1.089 1.00 0.53 C ATOM 826 CG PRO A 64 0.537 -11.014 -0.511 1.00 0.62 C ATOM 827 CD PRO A 64 -0.625 -11.624 -1.264 1.00 0.59 C ATOM 0 HA PRO A 64 0.114 -8.939 -3.097 1.00 0.38 H new ATOM 0 HB2 PRO A 64 1.758 -9.312 -0.968 1.00 0.53 H new ATOM 0 HB3 PRO A 64 0.088 -8.920 -0.609 1.00 0.53 H new ATOM 0 HG2 PRO A 64 1.437 -11.619 -0.624 1.00 0.62 H new ATOM 0 HG3 PRO A 64 0.324 -10.957 0.556 1.00 0.62 H new ATOM 0 HD2 PRO A 64 -0.431 -12.663 -1.529 1.00 0.59 H new ATOM 0 HD3 PRO A 64 -1.539 -11.611 -0.671 1.00 0.59 H new ATOM 835 N GLN A 65 2.500 -9.533 -3.608 1.00 0.36 N ATOM 836 CA GLN A 65 3.778 -9.876 -4.210 1.00 0.32 C ATOM 837 C GLN A 65 4.803 -8.907 -3.657 1.00 0.31 C ATOM 838 O GLN A 65 4.670 -7.708 -3.864 1.00 0.41 O ATOM 839 CB GLN A 65 3.723 -9.734 -5.736 1.00 0.40 C ATOM 840 CG GLN A 65 2.826 -10.741 -6.434 1.00 0.38 C ATOM 841 CD GLN A 65 2.818 -10.555 -7.940 1.00 1.23 C ATOM 842 OE1 GLN A 65 3.640 -11.127 -8.654 1.00 1.79 O ATOM 843 NE2 GLN A 65 1.881 -9.764 -8.434 1.00 1.95 N ATOM 0 H GLN A 65 2.390 -8.534 -3.433 1.00 0.36 H new ATOM 0 HA GLN A 65 4.033 -10.910 -3.979 1.00 0.32 H new ATOM 0 HB2 GLN A 65 3.379 -8.729 -5.982 1.00 0.40 H new ATOM 0 HB3 GLN A 65 4.733 -9.831 -6.133 1.00 0.40 H new ATOM 0 HG2 GLN A 65 3.162 -11.750 -6.196 1.00 0.38 H new ATOM 0 HG3 GLN A 65 1.809 -10.645 -6.052 1.00 0.38 H new ATOM 0 HE21 GLN A 65 1.217 -9.307 -7.809 1.00 1.95 H new ATOM 0 HE22 GLN A 65 1.822 -9.610 -9.441 1.00 1.95 H new ATOM 852 N PHE A 66 5.813 -9.401 -2.965 1.00 0.32 N ATOM 853 CA PHE A 66 6.724 -8.511 -2.257 1.00 0.33 C ATOM 854 C PHE A 66 8.062 -8.400 -2.968 1.00 0.34 C ATOM 855 O PHE A 66 8.649 -9.402 -3.377 1.00 0.40 O ATOM 856 CB PHE A 66 6.946 -8.985 -0.819 1.00 0.40 C ATOM 857 CG PHE A 66 5.680 -9.155 -0.025 1.00 0.42 C ATOM 858 CD1 PHE A 66 4.906 -8.057 0.314 1.00 0.43 C ATOM 859 CD2 PHE A 66 5.261 -10.414 0.374 1.00 0.51 C ATOM 860 CE1 PHE A 66 3.739 -8.211 1.036 1.00 0.46 C ATOM 861 CE2 PHE A 66 4.096 -10.574 1.098 1.00 0.55 C ATOM 862 CZ PHE A 66 3.350 -9.469 1.455 1.00 0.50 C ATOM 0 H PHE A 66 6.024 -10.395 -2.876 1.00 0.32 H new ATOM 0 HA PHE A 66 6.258 -7.526 -2.241 1.00 0.33 H new ATOM 0 HB2 PHE A 66 7.479 -9.935 -0.840 1.00 0.40 H new ATOM 0 HB3 PHE A 66 7.589 -8.269 -0.307 1.00 0.40 H new ATOM 0 HD1 PHE A 66 5.219 -7.069 0.010 1.00 0.43 H new ATOM 0 HD2 PHE A 66 5.852 -11.280 0.116 1.00 0.51 H new ATOM 0 HE1 PHE A 66 3.132 -7.350 1.273 1.00 0.46 H new ATOM 0 HE2 PHE A 66 3.769 -11.563 1.385 1.00 0.55 H new ATOM 0 HZ PHE A 66 2.464 -9.587 2.061 1.00 0.50 H new ATOM 872 N TYR A 67 8.535 -7.177 -3.116 1.00 0.32 N ATOM 873 CA TYR A 67 9.842 -6.931 -3.694 1.00 0.34 C ATOM 874 C TYR A 67 10.619 -5.930 -2.847 1.00 0.32 C ATOM 875 O TYR A 67 10.034 -5.054 -2.206 1.00 0.42 O ATOM 876 CB TYR A 67 9.716 -6.454 -5.144 1.00 0.43 C ATOM 877 CG TYR A 67 8.819 -5.254 -5.345 1.00 0.47 C ATOM 878 CD1 TYR A 67 9.276 -3.972 -5.088 1.00 0.52 C ATOM 879 CD2 TYR A 67 7.518 -5.404 -5.812 1.00 0.53 C ATOM 880 CE1 TYR A 67 8.470 -2.874 -5.292 1.00 0.63 C ATOM 881 CE2 TYR A 67 6.705 -4.312 -6.017 1.00 0.61 C ATOM 882 CZ TYR A 67 7.185 -3.046 -5.758 1.00 0.65 C ATOM 883 OH TYR A 67 6.380 -1.950 -5.964 1.00 0.79 O ATOM 0 H TYR A 67 8.030 -6.334 -2.842 1.00 0.32 H new ATOM 0 HA TYR A 67 10.398 -7.868 -3.703 1.00 0.34 H new ATOM 0 HB2 TYR A 67 10.711 -6.212 -5.519 1.00 0.43 H new ATOM 0 HB3 TYR A 67 9.338 -7.277 -5.750 1.00 0.43 H new ATOM 0 HD1 TYR A 67 10.282 -3.831 -4.721 1.00 0.52 H new ATOM 0 HD2 TYR A 67 7.139 -6.394 -6.017 1.00 0.53 H new ATOM 0 HE1 TYR A 67 8.844 -1.882 -5.087 1.00 0.63 H new ATOM 0 HE2 TYR A 67 5.696 -4.447 -6.379 1.00 0.61 H new ATOM 0 HH TYR A 67 5.506 -2.244 -6.295 1.00 0.79 H new ATOM 893 N LYS A 68 11.935 -6.073 -2.837 1.00 0.39 N ATOM 894 CA LYS A 68 12.796 -5.249 -2.004 1.00 0.39 C ATOM 895 C LYS A 68 13.118 -3.927 -2.688 1.00 0.41 C ATOM 896 O LYS A 68 14.040 -3.844 -3.500 1.00 0.58 O ATOM 897 CB LYS A 68 14.091 -5.999 -1.686 1.00 0.50 C ATOM 898 CG LYS A 68 15.038 -5.224 -0.782 1.00 1.29 C ATOM 899 CD LYS A 68 15.460 -6.044 0.423 1.00 1.36 C ATOM 900 CE LYS A 68 14.272 -6.359 1.318 1.00 0.92 C ATOM 901 NZ LYS A 68 14.672 -7.146 2.514 1.00 1.27 N ATOM 0 H LYS A 68 12.434 -6.760 -3.403 1.00 0.39 H new ATOM 0 HA LYS A 68 12.265 -5.034 -1.076 1.00 0.39 H new ATOM 0 HB2 LYS A 68 13.844 -6.948 -1.211 1.00 0.50 H new ATOM 0 HB3 LYS A 68 14.603 -6.234 -2.619 1.00 0.50 H new ATOM 0 HG2 LYS A 68 15.921 -4.928 -1.348 1.00 1.29 H new ATOM 0 HG3 LYS A 68 14.553 -4.307 -0.447 1.00 1.29 H new ATOM 0 HD2 LYS A 68 15.924 -6.972 0.090 1.00 1.36 H new ATOM 0 HD3 LYS A 68 16.213 -5.498 0.992 1.00 1.36 H new ATOM 0 HE2 LYS A 68 13.801 -5.429 1.636 1.00 0.92 H new ATOM 0 HE3 LYS A 68 13.527 -6.916 0.750 1.00 0.92 H new ATOM 0 HZ1 LYS A 68 13.834 -7.340 3.098 1.00 1.27 H new ATOM 0 HZ2 LYS A 68 15.099 -8.045 2.211 1.00 1.27 H new ATOM 0 HZ3 LYS A 68 15.364 -6.604 3.070 1.00 1.27 H new ATOM 915 N TYR A 69 12.338 -2.903 -2.386 1.00 0.32 N ATOM 916 CA TYR A 69 12.619 -1.566 -2.881 1.00 0.42 C ATOM 917 C TYR A 69 12.490 -0.551 -1.759 1.00 0.40 C ATOM 918 O TYR A 69 11.401 -0.347 -1.219 1.00 0.60 O ATOM 919 CB TYR A 69 11.683 -1.192 -4.034 1.00 0.53 C ATOM 920 CG TYR A 69 11.930 0.198 -4.594 1.00 0.71 C ATOM 921 CD1 TYR A 69 13.005 0.451 -5.438 1.00 1.06 C ATOM 922 CD2 TYR A 69 11.084 1.257 -4.280 1.00 0.61 C ATOM 923 CE1 TYR A 69 13.231 1.717 -5.948 1.00 1.24 C ATOM 924 CE2 TYR A 69 11.301 2.524 -4.788 1.00 0.78 C ATOM 925 CZ TYR A 69 12.376 2.750 -5.621 1.00 1.08 C ATOM 926 OH TYR A 69 12.595 4.013 -6.131 1.00 1.27 O ATOM 0 H TYR A 69 11.505 -2.972 -1.801 1.00 0.32 H new ATOM 0 HA TYR A 69 13.642 -1.557 -3.257 1.00 0.42 H new ATOM 0 HB2 TYR A 69 11.798 -1.922 -4.835 1.00 0.53 H new ATOM 0 HB3 TYR A 69 10.651 -1.257 -3.688 1.00 0.53 H new ATOM 0 HD1 TYR A 69 13.675 -0.354 -5.700 1.00 1.06 H new ATOM 0 HD2 TYR A 69 10.241 1.086 -3.627 1.00 0.61 H new ATOM 0 HE1 TYR A 69 14.073 1.896 -6.600 1.00 1.24 H new ATOM 0 HE2 TYR A 69 10.632 3.333 -4.534 1.00 0.78 H new ATOM 0 HH TYR A 69 11.901 4.623 -5.803 1.00 1.27 H new ATOM 936 N LEU A 70 13.600 0.074 -1.398 1.00 0.53 N ATOM 937 CA LEU A 70 13.553 1.163 -0.448 1.00 0.52 C ATOM 938 C LEU A 70 12.809 2.317 -1.096 1.00 0.48 C ATOM 939 O LEU A 70 13.160 2.759 -2.192 1.00 0.75 O ATOM 940 CB LEU A 70 14.962 1.583 -0.020 1.00 0.71 C ATOM 941 CG LEU A 70 15.050 2.299 1.333 1.00 0.88 C ATOM 942 CD1 LEU A 70 16.493 2.450 1.749 1.00 1.34 C ATOM 943 CD2 LEU A 70 14.385 3.665 1.290 1.00 1.65 C ATOM 0 H LEU A 70 14.531 -0.154 -1.746 1.00 0.53 H new ATOM 0 HA LEU A 70 13.033 0.847 0.456 1.00 0.52 H new ATOM 0 HB2 LEU A 70 15.593 0.695 0.016 1.00 0.71 H new ATOM 0 HB3 LEU A 70 15.377 2.238 -0.787 1.00 0.71 H new ATOM 0 HG LEU A 70 14.520 1.688 2.063 1.00 0.88 H new ATOM 0 HD11 LEU A 70 16.543 2.960 2.711 1.00 1.34 H new ATOM 0 HD12 LEU A 70 16.952 1.465 1.836 1.00 1.34 H new ATOM 0 HD13 LEU A 70 17.028 3.034 1.001 1.00 1.34 H new ATOM 0 HD21 LEU A 70 14.468 4.141 2.267 1.00 1.65 H new ATOM 0 HD22 LEU A 70 14.877 4.286 0.541 1.00 1.65 H new ATOM 0 HD23 LEU A 70 13.333 3.549 1.031 1.00 1.65 H new ATOM 955 N GLY A 71 11.789 2.794 -0.416 1.00 0.40 N ATOM 956 CA GLY A 71 10.874 3.742 -1.012 1.00 0.49 C ATOM 957 C GLY A 71 9.438 3.311 -0.816 1.00 0.40 C ATOM 958 O GLY A 71 8.553 4.147 -0.645 1.00 0.43 O ATOM 0 H GLY A 71 11.573 2.541 0.548 1.00 0.40 H new ATOM 0 HA2 GLY A 71 11.025 4.726 -0.568 1.00 0.49 H new ATOM 0 HA3 GLY A 71 11.086 3.837 -2.077 1.00 0.49 H new ATOM 962 N ASP A 72 9.212 1.998 -0.816 1.00 0.38 N ATOM 963 CA ASP A 72 7.879 1.450 -0.642 1.00 0.36 C ATOM 964 C ASP A 72 7.754 0.830 0.739 1.00 0.42 C ATOM 965 O ASP A 72 8.701 0.234 1.253 1.00 0.70 O ATOM 966 CB ASP A 72 7.564 0.391 -1.707 1.00 0.47 C ATOM 967 CG ASP A 72 7.423 0.957 -3.110 1.00 1.16 C ATOM 968 OD1 ASP A 72 6.502 1.765 -3.343 1.00 1.80 O ATOM 969 OD2 ASP A 72 8.212 0.577 -4.000 1.00 1.61 O ATOM 0 H ASP A 72 9.942 1.296 -0.936 1.00 0.38 H new ATOM 0 HA ASP A 72 7.165 2.266 -0.750 1.00 0.36 H new ATOM 0 HB2 ASP A 72 8.355 -0.359 -1.705 1.00 0.47 H new ATOM 0 HB3 ASP A 72 6.640 -0.120 -1.436 1.00 0.47 H new ATOM 974 N MET A 73 6.602 1.008 1.352 1.00 0.26 N ATOM 975 CA MET A 73 6.302 0.375 2.624 1.00 0.28 C ATOM 976 C MET A 73 4.960 -0.329 2.531 1.00 0.22 C ATOM 977 O MET A 73 3.935 0.309 2.308 1.00 0.20 O ATOM 978 CB MET A 73 6.268 1.419 3.749 1.00 0.32 C ATOM 979 CG MET A 73 7.644 1.920 4.169 1.00 0.46 C ATOM 980 SD MET A 73 7.571 3.362 5.254 1.00 1.34 S ATOM 981 CE MET A 73 6.413 2.816 6.505 1.00 2.00 C ATOM 0 H MET A 73 5.850 1.592 0.987 1.00 0.26 H new ATOM 0 HA MET A 73 7.082 -0.352 2.852 1.00 0.28 H new ATOM 0 HB2 MET A 73 5.666 2.268 3.425 1.00 0.32 H new ATOM 0 HB3 MET A 73 5.769 0.987 4.617 1.00 0.32 H new ATOM 0 HG2 MET A 73 8.177 1.117 4.677 1.00 0.46 H new ATOM 0 HG3 MET A 73 8.220 2.171 3.279 1.00 0.46 H new ATOM 0 HE1 MET A 73 5.467 3.343 6.380 1.00 2.00 H new ATOM 0 HE2 MET A 73 6.246 1.744 6.403 1.00 2.00 H new ATOM 0 HE3 MET A 73 6.819 3.028 7.494 1.00 2.00 H new ATOM 991 N THR A 74 4.966 -1.637 2.694 1.00 0.23 N ATOM 992 CA THR A 74 3.742 -2.404 2.602 1.00 0.21 C ATOM 993 C THR A 74 3.219 -2.754 3.988 1.00 0.26 C ATOM 994 O THR A 74 3.817 -3.553 4.712 1.00 0.34 O ATOM 995 CB THR A 74 3.935 -3.685 1.762 1.00 0.23 C ATOM 996 OG1 THR A 74 4.363 -3.337 0.434 1.00 0.23 O ATOM 997 CG2 THR A 74 2.644 -4.487 1.681 1.00 0.29 C ATOM 0 H THR A 74 5.802 -2.188 2.890 1.00 0.23 H new ATOM 0 HA THR A 74 3.004 -1.781 2.096 1.00 0.21 H new ATOM 0 HB THR A 74 4.694 -4.297 2.248 1.00 0.23 H new ATOM 0 HG1 THR A 74 5.301 -3.053 0.456 1.00 0.23 H new ATOM 0 HG21 THR A 74 2.809 -5.384 1.084 1.00 0.29 H new ATOM 0 HG22 THR A 74 2.330 -4.773 2.685 1.00 0.29 H new ATOM 0 HG23 THR A 74 1.867 -3.880 1.217 1.00 0.29 H new ATOM 1005 N GLY A 75 2.121 -2.119 4.360 1.00 0.27 N ATOM 1006 CA GLY A 75 1.474 -2.423 5.613 1.00 0.32 C ATOM 1007 C GLY A 75 0.370 -3.434 5.408 1.00 0.24 C ATOM 1008 O GLY A 75 -0.215 -3.493 4.323 1.00 0.25 O ATOM 0 H GLY A 75 1.664 -1.392 3.810 1.00 0.27 H new ATOM 0 HA2 GLY A 75 2.205 -2.813 6.321 1.00 0.32 H new ATOM 0 HA3 GLY A 75 1.064 -1.511 6.048 1.00 0.32 H new ATOM 1012 N SER A 76 0.095 -4.235 6.426 1.00 0.38 N ATOM 1013 CA SER A 76 -0.903 -5.288 6.324 1.00 0.50 C ATOM 1014 C SER A 76 -2.298 -4.721 6.047 1.00 0.61 C ATOM 1015 O SER A 76 -2.785 -4.785 4.926 1.00 1.52 O ATOM 1016 CB SER A 76 -0.900 -6.136 7.600 1.00 0.73 C ATOM 1017 OG SER A 76 -0.995 -5.321 8.760 1.00 1.40 O ATOM 0 H SER A 76 0.552 -4.175 7.336 1.00 0.38 H new ATOM 0 HA SER A 76 -0.641 -5.922 5.477 1.00 0.50 H new ATOM 0 HB2 SER A 76 -1.734 -6.837 7.576 1.00 0.73 H new ATOM 0 HB3 SER A 76 0.013 -6.729 7.643 1.00 0.73 H new ATOM 0 HG SER A 76 -0.993 -5.888 9.559 1.00 1.40 H new