USER MOD reduce.3.24.130724 H: found=0, std=0, add=635, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 634 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 86 GLN : amide:sc= 0.748 K(o=0.97,f=-2) USER MOD Set 1.2: A 89 LYS NZ :NH3+ -169:sc= 0.222 (180deg=0) USER MOD Set 2.1: A 80 GLN : amide:sc= 1.65 K(o=2.9,f=1.1) USER MOD Set 2.2: A 102 THR OG1 : rot 123:sc= 1.24 USER MOD Set 3.1: A 56 SER OG : rot 50:sc= 0.789 USER MOD Set 3.2: A 62 MET CE :methyl -161:sc= -0.028 (180deg=-0.539) USER MOD Set 4.1: A 30 THR OG1 : rot 178:sc= 1.68 USER MOD Set 4.2: A 63 TYR OH : rot -34:sc= 2.07 USER MOD Single : A 29 GLN : amide:sc= 0.404 K(o=0.4,f=-0.35) USER MOD Single : A 37 THR OG1 : rot 74:sc= 1.25 USER MOD Single : A 38 GLN : amide:sc= 0.598 K(o=0.6,f=-0.13) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= -0.111 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 CYS SG : rot -23:sc= -0.384 USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 SER OG : rot -148:sc= 1.25 USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 THR OG1 : rot 180:sc= 0 USER MOD Single : A 79 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 81 HIS : no HD1:sc= -0.0107 X(o=-0.011,f=0) USER MOD Single : A 82 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 83 MET CE :methyl 172:sc= 0 (180deg=-0.0694) USER MOD Single : A 85 ASN : amide:sc= 0.468 K(o=0.47,f=-0.05) USER MOD Single : A 93 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 95 MET CE :methyl 137:sc= -0.354 (180deg=-0.914) USER MOD Single : A 96 HIS : no HD1:sc= -0.164 K(o=-0.16,f=-0.96) USER MOD Single : A 103 SER OG : rot 130:sc= 1.06 USER MOD ----------------------------------------------------------------- ATOM 27 N GLN A 29 14.737 3.078 4.771 1.00 0.72 N ATOM 28 CA GLN A 29 14.411 2.100 3.724 1.00 0.52 C ATOM 29 C GLN A 29 14.825 0.656 4.018 1.00 0.45 C ATOM 30 O GLN A 29 15.772 0.385 4.755 1.00 0.65 O ATOM 31 CB GLN A 29 15.012 2.574 2.376 1.00 0.64 C ATOM 32 CG GLN A 29 13.845 2.951 1.466 1.00 0.86 C ATOM 33 CD GLN A 29 14.168 3.685 0.178 1.00 1.87 C ATOM 34 OE1 GLN A 29 15.288 3.762 -0.313 1.00 2.54 O ATOM 35 NE2 GLN A 29 13.134 4.246 -0.406 1.00 2.45 N ATOM 0 HA GLN A 29 13.322 2.065 3.681 1.00 0.52 H new ATOM 0 HB2 GLN A 29 15.672 3.428 2.529 1.00 0.64 H new ATOM 0 HB3 GLN A 29 15.612 1.784 1.924 1.00 0.64 H new ATOM 0 HG2 GLN A 29 13.312 2.036 1.207 1.00 0.86 H new ATOM 0 HG3 GLN A 29 13.156 3.569 2.042 1.00 0.86 H new ATOM 0 HE21 GLN A 29 12.208 4.173 0.016 1.00 2.45 H new ATOM 0 HE22 GLN A 29 13.257 4.755 -1.281 1.00 2.45 H new ATOM 44 N THR A 30 14.132 -0.268 3.353 1.00 0.38 N ATOM 45 CA THR A 30 14.532 -1.663 3.110 1.00 0.39 C ATOM 46 C THR A 30 14.411 -1.952 1.612 1.00 0.37 C ATOM 47 O THR A 30 13.762 -1.195 0.890 1.00 0.49 O ATOM 48 CB THR A 30 13.657 -2.674 3.861 1.00 0.45 C ATOM 49 OG1 THR A 30 12.333 -2.512 3.436 1.00 0.48 O ATOM 50 CG2 THR A 30 13.717 -2.519 5.373 1.00 0.55 C ATOM 0 H THR A 30 13.222 -0.055 2.944 1.00 0.38 H new ATOM 0 HA THR A 30 15.555 -1.774 3.470 1.00 0.39 H new ATOM 0 HB THR A 30 14.038 -3.669 3.633 1.00 0.45 H new ATOM 0 HG1 THR A 30 11.764 -3.175 3.879 1.00 0.48 H new ATOM 0 HG21 THR A 30 13.075 -3.265 5.841 1.00 0.55 H new ATOM 0 HG22 THR A 30 14.743 -2.659 5.713 1.00 0.55 H new ATOM 0 HG23 THR A 30 13.376 -1.522 5.650 1.00 0.55 H new ATOM 58 N GLU A 31 14.925 -3.083 1.134 1.00 0.45 N ATOM 59 CA GLU A 31 14.595 -3.581 -0.211 1.00 0.46 C ATOM 60 C GLU A 31 13.131 -4.045 -0.339 1.00 0.41 C ATOM 61 O GLU A 31 12.609 -4.161 -1.450 1.00 0.61 O ATOM 62 CB GLU A 31 15.561 -4.711 -0.572 1.00 0.68 C ATOM 63 CG GLU A 31 16.900 -4.149 -1.068 1.00 1.02 C ATOM 64 CD GLU A 31 17.911 -5.261 -1.354 1.00 1.73 C ATOM 65 OE1 GLU A 31 19.102 -5.126 -0.982 1.00 2.79 O ATOM 66 OE2 GLU A 31 17.537 -6.293 -1.963 1.00 2.58 O ATOM 0 H GLU A 31 15.572 -3.676 1.653 1.00 0.45 H new ATOM 0 HA GLU A 31 14.706 -2.754 -0.912 1.00 0.46 H new ATOM 0 HB2 GLU A 31 15.728 -5.344 0.299 1.00 0.68 H new ATOM 0 HB3 GLU A 31 15.118 -5.341 -1.344 1.00 0.68 H new ATOM 0 HG2 GLU A 31 16.736 -3.565 -1.974 1.00 1.02 H new ATOM 0 HG3 GLU A 31 17.309 -3.470 -0.320 1.00 1.02 H new ATOM 73 N GLY A 32 12.451 -4.279 0.787 1.00 0.42 N ATOM 74 CA GLY A 32 11.008 -4.517 0.853 1.00 0.46 C ATOM 75 C GLY A 32 10.172 -3.267 0.546 1.00 0.38 C ATOM 76 O GLY A 32 9.232 -3.331 -0.242 1.00 0.41 O ATOM 0 H GLY A 32 12.902 -4.309 1.702 1.00 0.42 H new ATOM 0 HA2 GLY A 32 10.744 -5.305 0.147 1.00 0.46 H new ATOM 0 HA3 GLY A 32 10.752 -4.882 1.848 1.00 0.46 H new ATOM 80 N GLU A 33 10.559 -2.105 1.083 1.00 0.31 N ATOM 81 CA GLU A 33 9.986 -0.782 0.807 1.00 0.25 C ATOM 82 C GLU A 33 9.860 -0.514 -0.708 1.00 0.28 C ATOM 83 O GLU A 33 8.785 -0.188 -1.227 1.00 0.33 O ATOM 84 CB GLU A 33 10.934 0.222 1.502 1.00 0.24 C ATOM 85 CG GLU A 33 10.285 1.488 2.044 1.00 0.30 C ATOM 86 CD GLU A 33 10.274 2.634 1.023 1.00 0.40 C ATOM 87 OE1 GLU A 33 10.822 3.723 1.317 1.00 1.19 O ATOM 88 OE2 GLU A 33 9.774 2.473 -0.103 1.00 1.36 O ATOM 0 H GLU A 33 11.322 -2.059 1.759 1.00 0.31 H new ATOM 0 HA GLU A 33 8.968 -0.696 1.187 1.00 0.25 H new ATOM 0 HB2 GLU A 33 11.431 -0.289 2.326 1.00 0.24 H new ATOM 0 HB3 GLU A 33 11.709 0.510 0.792 1.00 0.24 H new ATOM 0 HG2 GLU A 33 9.261 1.266 2.345 1.00 0.30 H new ATOM 0 HG3 GLU A 33 10.818 1.810 2.939 1.00 0.30 H new ATOM 95 N LEU A 34 10.952 -0.767 -1.438 1.00 0.29 N ATOM 96 CA LEU A 34 11.073 -0.589 -2.884 1.00 0.36 C ATOM 97 C LEU A 34 10.188 -1.570 -3.639 1.00 0.41 C ATOM 98 O LEU A 34 9.391 -1.153 -4.474 1.00 0.43 O ATOM 99 CB LEU A 34 12.530 -0.823 -3.315 1.00 0.42 C ATOM 100 CG LEU A 34 13.574 -0.125 -2.446 1.00 0.32 C ATOM 101 CD1 LEU A 34 14.973 -0.467 -2.941 1.00 0.45 C ATOM 102 CD2 LEU A 34 13.393 1.391 -2.448 1.00 0.44 C ATOM 0 H LEU A 34 11.812 -1.117 -1.016 1.00 0.29 H new ATOM 0 HA LEU A 34 10.759 0.428 -3.119 1.00 0.36 H new ATOM 0 HB2 LEU A 34 12.729 -1.895 -3.307 1.00 0.42 H new ATOM 0 HB3 LEU A 34 12.649 -0.484 -4.344 1.00 0.42 H new ATOM 0 HG LEU A 34 13.441 -0.480 -1.424 1.00 0.32 H new ATOM 0 HD11 LEU A 34 15.713 0.034 -2.317 1.00 0.45 H new ATOM 0 HD12 LEU A 34 15.124 -1.545 -2.888 1.00 0.45 H new ATOM 0 HD13 LEU A 34 15.085 -0.135 -3.973 1.00 0.45 H new ATOM 0 HD21 LEU A 34 14.155 1.849 -1.818 1.00 0.44 H new ATOM 0 HD22 LEU A 34 13.489 1.768 -3.466 1.00 0.44 H new ATOM 0 HD23 LEU A 34 12.405 1.640 -2.061 1.00 0.44 H new ATOM 114 N ARG A 35 10.321 -2.857 -3.303 1.00 0.43 N ATOM 115 CA ARG A 35 9.566 -3.998 -3.851 1.00 0.54 C ATOM 116 C ARG A 35 8.073 -3.724 -3.806 1.00 0.46 C ATOM 117 O ARG A 35 7.386 -3.858 -4.814 1.00 0.53 O ATOM 118 CB ARG A 35 9.934 -5.255 -3.050 1.00 0.61 C ATOM 119 CG ARG A 35 9.019 -6.446 -3.375 1.00 0.77 C ATOM 120 CD ARG A 35 9.825 -7.728 -3.617 1.00 1.30 C ATOM 121 NE ARG A 35 10.142 -8.436 -2.354 1.00 2.13 N ATOM 122 CZ ARG A 35 9.941 -9.708 -2.045 1.00 3.29 C ATOM 123 NH1 ARG A 35 9.427 -10.586 -2.851 1.00 4.59 N ATOM 124 NH2 ARG A 35 10.259 -10.126 -0.861 1.00 3.95 N ATOM 0 H ARG A 35 10.998 -3.152 -2.599 1.00 0.43 H new ATOM 0 HA ARG A 35 9.828 -4.152 -4.898 1.00 0.54 H new ATOM 0 HB2 ARG A 35 10.968 -5.527 -3.261 1.00 0.61 H new ATOM 0 HB3 ARG A 35 9.873 -5.034 -1.984 1.00 0.61 H new ATOM 0 HG2 ARG A 35 8.321 -6.604 -2.553 1.00 0.77 H new ATOM 0 HG3 ARG A 35 8.424 -6.218 -4.259 1.00 0.77 H new ATOM 0 HD2 ARG A 35 9.261 -8.392 -4.272 1.00 1.30 H new ATOM 0 HD3 ARG A 35 10.751 -7.481 -4.135 1.00 1.30 H new ATOM 0 HE ARG A 35 10.573 -7.867 -1.625 1.00 2.13 H new ATOM 0 HH11 ARG A 35 9.148 -10.312 -3.793 1.00 4.59 H new ATOM 0 HH12 ARG A 35 9.302 -11.550 -2.542 1.00 4.59 H new ATOM 0 HH21 ARG A 35 10.658 -9.478 -0.182 1.00 3.95 H new ATOM 0 HH22 ARG A 35 10.110 -11.103 -0.608 1.00 3.95 H new ATOM 138 N VAL A 36 7.584 -3.302 -2.645 1.00 0.35 N ATOM 139 CA VAL A 36 6.169 -3.007 -2.464 1.00 0.28 C ATOM 140 C VAL A 36 5.812 -1.773 -3.290 1.00 0.27 C ATOM 141 O VAL A 36 4.851 -1.821 -4.057 1.00 0.29 O ATOM 142 CB VAL A 36 5.858 -2.802 -0.966 1.00 0.27 C ATOM 143 CG1 VAL A 36 4.466 -2.207 -0.732 1.00 0.27 C ATOM 144 CG2 VAL A 36 5.969 -4.126 -0.198 1.00 0.30 C ATOM 0 H VAL A 36 8.152 -3.156 -1.810 1.00 0.35 H new ATOM 0 HA VAL A 36 5.562 -3.843 -2.810 1.00 0.28 H new ATOM 0 HB VAL A 36 6.599 -2.093 -0.596 1.00 0.27 H new ATOM 0 HG11 VAL A 36 4.298 -2.083 0.338 1.00 0.27 H new ATOM 0 HG12 VAL A 36 4.397 -1.237 -1.224 1.00 0.27 H new ATOM 0 HG13 VAL A 36 3.710 -2.877 -1.143 1.00 0.27 H new ATOM 0 HG21 VAL A 36 5.745 -3.956 0.855 1.00 0.30 H new ATOM 0 HG22 VAL A 36 5.260 -4.845 -0.608 1.00 0.30 H new ATOM 0 HG23 VAL A 36 6.981 -4.519 -0.295 1.00 0.30 H new ATOM 154 N THR A 37 6.618 -0.702 -3.216 1.00 0.27 N ATOM 155 CA THR A 37 6.371 0.521 -3.995 1.00 0.28 C ATOM 156 C THR A 37 6.265 0.243 -5.494 1.00 0.32 C ATOM 157 O THR A 37 5.386 0.791 -6.156 1.00 0.33 O ATOM 158 CB THR A 37 7.444 1.599 -3.767 1.00 0.30 C ATOM 159 OG1 THR A 37 7.631 1.970 -2.421 1.00 0.30 O ATOM 160 CG2 THR A 37 7.153 2.904 -4.510 1.00 0.35 C ATOM 0 H THR A 37 7.447 -0.659 -2.624 1.00 0.27 H new ATOM 0 HA THR A 37 5.415 0.896 -3.631 1.00 0.28 H new ATOM 0 HB THR A 37 8.339 1.107 -4.148 1.00 0.30 H new ATOM 0 HG1 THR A 37 8.103 1.254 -1.947 1.00 0.30 H new ATOM 0 HG21 THR A 37 7.947 3.623 -4.308 1.00 0.35 H new ATOM 0 HG22 THR A 37 7.104 2.710 -5.581 1.00 0.35 H new ATOM 0 HG23 THR A 37 6.200 3.311 -4.171 1.00 0.35 H new ATOM 168 N GLN A 38 7.111 -0.640 -6.030 1.00 0.34 N ATOM 169 CA GLN A 38 7.138 -0.949 -7.459 1.00 0.37 C ATOM 170 C GLN A 38 5.816 -1.544 -7.951 1.00 0.32 C ATOM 171 O GLN A 38 5.333 -1.139 -9.012 1.00 0.39 O ATOM 172 CB GLN A 38 8.283 -1.921 -7.781 1.00 0.47 C ATOM 173 CG GLN A 38 9.727 -1.399 -7.649 1.00 0.75 C ATOM 174 CD GLN A 38 9.890 0.118 -7.697 1.00 0.67 C ATOM 175 OE1 GLN A 38 9.932 0.735 -8.758 1.00 1.63 O ATOM 176 NE2 GLN A 38 9.973 0.766 -6.555 1.00 0.73 N ATOM 0 H GLN A 38 7.797 -1.161 -5.483 1.00 0.34 H new ATOM 0 HA GLN A 38 7.297 -0.005 -7.979 1.00 0.37 H new ATOM 0 HB2 GLN A 38 8.179 -2.788 -7.129 1.00 0.47 H new ATOM 0 HB3 GLN A 38 8.146 -2.273 -8.804 1.00 0.47 H new ATOM 0 HG2 GLN A 38 10.140 -1.761 -6.707 1.00 0.75 H new ATOM 0 HG3 GLN A 38 10.326 -1.836 -8.448 1.00 0.75 H new ATOM 0 HE21 GLN A 38 9.938 0.253 -5.674 1.00 0.73 H new ATOM 0 HE22 GLN A 38 10.072 1.781 -6.551 1.00 0.73 H new ATOM 185 N ILE A 39 5.209 -2.463 -7.188 1.00 0.28 N ATOM 186 CA ILE A 39 3.931 -3.080 -7.590 1.00 0.25 C ATOM 187 C ILE A 39 2.740 -2.156 -7.290 1.00 0.24 C ATOM 188 O ILE A 39 1.754 -2.146 -8.030 1.00 0.24 O ATOM 189 CB ILE A 39 3.763 -4.479 -6.957 1.00 0.30 C ATOM 190 CG1 ILE A 39 5.040 -5.339 -7.121 1.00 0.26 C ATOM 191 CG2 ILE A 39 2.551 -5.142 -7.631 1.00 0.40 C ATOM 192 CD1 ILE A 39 4.961 -6.753 -6.533 1.00 0.52 C ATOM 0 H ILE A 39 5.576 -2.795 -6.296 1.00 0.28 H new ATOM 0 HA ILE A 39 3.952 -3.220 -8.671 1.00 0.25 H new ATOM 0 HB ILE A 39 3.600 -4.388 -5.883 1.00 0.30 H new ATOM 0 HG12 ILE A 39 5.270 -5.418 -8.183 1.00 0.26 H new ATOM 0 HG13 ILE A 39 5.873 -4.815 -6.652 1.00 0.26 H new ATOM 0 HG21 ILE A 39 2.399 -6.136 -7.210 1.00 0.40 H new ATOM 0 HG22 ILE A 39 1.662 -4.535 -7.459 1.00 0.40 H new ATOM 0 HG23 ILE A 39 2.731 -5.226 -8.703 1.00 0.40 H new ATOM 0 HD11 ILE A 39 5.906 -7.270 -6.701 1.00 0.52 H new ATOM 0 HD12 ILE A 39 4.767 -6.691 -5.462 1.00 0.52 H new ATOM 0 HD13 ILE A 39 4.155 -7.304 -7.017 1.00 0.52 H new ATOM 204 N LEU A 40 2.838 -1.307 -6.264 1.00 0.25 N ATOM 205 CA LEU A 40 1.825 -0.278 -6.002 1.00 0.25 C ATOM 206 C LEU A 40 1.566 0.654 -7.196 1.00 0.25 C ATOM 207 O LEU A 40 0.406 0.943 -7.490 1.00 0.28 O ATOM 208 CB LEU A 40 2.211 0.536 -4.757 1.00 0.27 C ATOM 209 CG LEU A 40 1.977 -0.208 -3.433 1.00 0.31 C ATOM 210 CD1 LEU A 40 2.251 0.760 -2.286 1.00 0.39 C ATOM 211 CD2 LEU A 40 0.570 -0.789 -3.267 1.00 0.29 C ATOM 0 H LEU A 40 3.611 -1.311 -5.598 1.00 0.25 H new ATOM 0 HA LEU A 40 0.888 -0.806 -5.826 1.00 0.25 H new ATOM 0 HB2 LEU A 40 3.263 0.812 -4.827 1.00 0.27 H new ATOM 0 HB3 LEU A 40 1.638 1.463 -4.748 1.00 0.27 H new ATOM 0 HG LEU A 40 2.655 -1.062 -3.431 1.00 0.31 H new ATOM 0 HD11 LEU A 40 2.091 0.252 -1.335 1.00 0.39 H new ATOM 0 HD12 LEU A 40 3.282 1.108 -2.342 1.00 0.39 H new ATOM 0 HD13 LEU A 40 1.576 1.613 -2.360 1.00 0.39 H new ATOM 0 HD21 LEU A 40 0.497 -1.296 -2.305 1.00 0.29 H new ATOM 0 HD22 LEU A 40 -0.164 0.016 -3.310 1.00 0.29 H new ATOM 0 HD23 LEU A 40 0.374 -1.502 -4.068 1.00 0.29 H new ATOM 223 N LYS A 41 2.607 1.071 -7.929 1.00 0.25 N ATOM 224 CA LYS A 41 2.464 1.945 -9.116 1.00 0.28 C ATOM 225 C LYS A 41 1.598 1.350 -10.217 1.00 0.34 C ATOM 226 O LYS A 41 1.002 2.090 -10.998 1.00 0.49 O ATOM 227 CB LYS A 41 3.821 2.317 -9.723 1.00 0.34 C ATOM 228 CG LYS A 41 4.711 2.910 -8.642 1.00 0.42 C ATOM 229 CD LYS A 41 5.652 3.994 -9.160 1.00 0.65 C ATOM 230 CE LYS A 41 6.527 4.432 -7.989 1.00 0.90 C ATOM 231 NZ LYS A 41 7.323 5.628 -8.331 1.00 1.31 N ATOM 0 H LYS A 41 3.573 0.816 -7.722 1.00 0.25 H new ATOM 0 HA LYS A 41 1.966 2.835 -8.732 1.00 0.28 H new ATOM 0 HB2 LYS A 41 4.293 1.435 -10.155 1.00 0.34 H new ATOM 0 HB3 LYS A 41 3.686 3.034 -10.532 1.00 0.34 H new ATOM 0 HG2 LYS A 41 4.084 3.329 -7.855 1.00 0.42 H new ATOM 0 HG3 LYS A 41 5.301 2.113 -8.189 1.00 0.42 H new ATOM 0 HD2 LYS A 41 6.265 3.613 -9.976 1.00 0.65 H new ATOM 0 HD3 LYS A 41 5.086 4.838 -9.554 1.00 0.65 H new ATOM 0 HE2 LYS A 41 5.900 4.646 -7.124 1.00 0.90 H new ATOM 0 HE3 LYS A 41 7.194 3.618 -7.706 1.00 0.90 H new ATOM 0 HZ1 LYS A 41 7.907 5.901 -7.515 1.00 1.31 H new ATOM 0 HZ2 LYS A 41 7.939 5.415 -9.142 1.00 1.31 H new ATOM 0 HZ3 LYS A 41 6.685 6.411 -8.577 1.00 1.31 H new ATOM 245 N GLU A 42 1.559 0.024 -10.284 1.00 0.29 N ATOM 246 CA GLU A 42 0.948 -0.778 -11.300 1.00 0.30 C ATOM 247 C GLU A 42 -0.437 -1.274 -10.950 1.00 0.28 C ATOM 248 O GLU A 42 -1.288 -1.342 -11.841 1.00 0.31 O ATOM 249 CB GLU A 42 1.865 -1.962 -11.435 1.00 0.32 C ATOM 250 CG GLU A 42 3.154 -1.755 -12.197 1.00 0.45 C ATOM 251 CD GLU A 42 4.067 -2.990 -12.264 1.00 0.90 C ATOM 252 OE1 GLU A 42 5.309 -2.802 -12.275 1.00 2.22 O ATOM 253 OE2 GLU A 42 3.587 -4.142 -12.411 1.00 1.88 O ATOM 0 H GLU A 42 1.994 -0.551 -9.562 1.00 0.29 H new ATOM 0 HA GLU A 42 0.819 -0.187 -12.207 1.00 0.30 H new ATOM 0 HB2 GLU A 42 2.117 -2.310 -10.433 1.00 0.32 H new ATOM 0 HB3 GLU A 42 1.311 -2.765 -11.921 1.00 0.32 H new ATOM 0 HG2 GLU A 42 2.913 -1.443 -13.213 1.00 0.45 H new ATOM 0 HG3 GLU A 42 3.706 -0.937 -11.735 1.00 0.45 H new ATOM 260 N LYS A 43 -0.697 -1.571 -9.669 1.00 0.25 N ATOM 261 CA LYS A 43 -2.073 -1.777 -9.258 1.00 0.25 C ATOM 262 C LYS A 43 -2.845 -0.462 -9.171 1.00 0.26 C ATOM 263 O LYS A 43 -4.067 -0.492 -9.339 1.00 0.33 O ATOM 264 CB LYS A 43 -2.196 -2.611 -7.976 1.00 0.25 C ATOM 265 CG LYS A 43 -1.636 -4.035 -8.039 1.00 0.36 C ATOM 266 CD LYS A 43 -2.294 -4.884 -9.137 1.00 0.55 C ATOM 267 CE LYS A 43 -1.554 -6.197 -9.403 1.00 0.81 C ATOM 268 NZ LYS A 43 -1.957 -6.760 -10.712 1.00 1.28 N ATOM 0 H LYS A 43 0.003 -1.669 -8.933 1.00 0.25 H new ATOM 0 HA LYS A 43 -2.541 -2.370 -10.044 1.00 0.25 H new ATOM 0 HB2 LYS A 43 -1.689 -2.079 -7.171 1.00 0.25 H new ATOM 0 HB3 LYS A 43 -3.250 -2.669 -7.705 1.00 0.25 H new ATOM 0 HG2 LYS A 43 -0.561 -3.991 -8.215 1.00 0.36 H new ATOM 0 HG3 LYS A 43 -1.781 -4.521 -7.074 1.00 0.36 H new ATOM 0 HD2 LYS A 43 -3.322 -5.105 -8.850 1.00 0.55 H new ATOM 0 HD3 LYS A 43 -2.337 -4.305 -10.059 1.00 0.55 H new ATOM 0 HE2 LYS A 43 -0.478 -6.025 -9.390 1.00 0.81 H new ATOM 0 HE3 LYS A 43 -1.772 -6.912 -8.610 1.00 0.81 H new ATOM 0 HZ1 LYS A 43 -1.447 -7.651 -10.879 1.00 1.28 H new ATOM 0 HZ2 LYS A 43 -2.981 -6.942 -10.711 1.00 1.28 H new ATOM 0 HZ3 LYS A 43 -1.727 -6.083 -11.467 1.00 1.28 H new ATOM 282 N PHE A 44 -2.137 0.664 -8.989 1.00 0.24 N ATOM 283 CA PHE A 44 -2.740 1.993 -8.880 1.00 0.26 C ATOM 284 C PHE A 44 -2.195 3.116 -9.805 1.00 0.34 C ATOM 285 O PHE A 44 -1.856 4.209 -9.338 1.00 0.33 O ATOM 286 CB PHE A 44 -2.819 2.382 -7.387 1.00 0.21 C ATOM 287 CG PHE A 44 -3.406 1.313 -6.477 1.00 0.19 C ATOM 288 CD1 PHE A 44 -4.803 1.189 -6.374 1.00 1.51 C ATOM 289 CD2 PHE A 44 -2.575 0.404 -5.787 1.00 1.47 C ATOM 290 CE1 PHE A 44 -5.364 0.154 -5.609 1.00 1.49 C ATOM 291 CE2 PHE A 44 -3.135 -0.650 -5.043 1.00 1.50 C ATOM 292 CZ PHE A 44 -4.531 -0.772 -4.962 1.00 0.23 C ATOM 0 H PHE A 44 -1.120 0.673 -8.913 1.00 0.24 H new ATOM 0 HA PHE A 44 -3.742 1.899 -9.298 1.00 0.26 H new ATOM 0 HB2 PHE A 44 -1.816 2.626 -7.037 1.00 0.21 H new ATOM 0 HB3 PHE A 44 -3.419 3.287 -7.294 1.00 0.21 H new ATOM 0 HD1 PHE A 44 -5.446 1.891 -6.884 1.00 1.51 H new ATOM 0 HD2 PHE A 44 -1.502 0.519 -5.831 1.00 1.47 H new ATOM 0 HE1 PHE A 44 -6.437 0.070 -5.518 1.00 1.49 H new ATOM 0 HE2 PHE A 44 -2.496 -1.360 -4.538 1.00 1.50 H new ATOM 0 HZ PHE A 44 -4.967 -1.584 -4.398 1.00 0.23 H new ATOM 302 N PRO A 45 -2.170 2.922 -11.138 1.00 0.46 N ATOM 303 CA PRO A 45 -1.812 3.944 -12.130 1.00 0.60 C ATOM 304 C PRO A 45 -2.798 5.112 -12.241 1.00 0.65 C ATOM 305 O PRO A 45 -2.412 6.175 -12.743 1.00 0.82 O ATOM 306 CB PRO A 45 -1.654 3.199 -13.463 1.00 0.67 C ATOM 307 CG PRO A 45 -2.542 1.972 -13.278 1.00 0.62 C ATOM 308 CD PRO A 45 -2.325 1.650 -11.807 1.00 0.47 C ATOM 0 HA PRO A 45 -0.891 4.436 -11.818 1.00 0.60 H new ATOM 0 HB2 PRO A 45 -1.978 3.808 -14.307 1.00 0.67 H new ATOM 0 HB3 PRO A 45 -0.617 2.922 -13.650 1.00 0.67 H new ATOM 0 HG2 PRO A 45 -3.587 2.187 -13.500 1.00 0.62 H new ATOM 0 HG3 PRO A 45 -2.241 1.148 -13.926 1.00 0.62 H new ATOM 0 HD2 PRO A 45 -3.171 1.096 -11.400 1.00 0.47 H new ATOM 0 HD3 PRO A 45 -1.441 1.027 -11.670 1.00 0.47 H new ATOM 316 N ARG A 46 -4.035 4.961 -11.746 1.00 0.57 N ATOM 317 CA ARG A 46 -5.015 6.054 -11.622 1.00 0.63 C ATOM 318 C ARG A 46 -4.873 6.874 -10.329 1.00 0.55 C ATOM 319 O ARG A 46 -5.624 7.831 -10.131 1.00 0.78 O ATOM 320 CB ARG A 46 -6.443 5.503 -11.754 1.00 0.77 C ATOM 321 CG ARG A 46 -6.712 4.701 -13.036 1.00 0.95 C ATOM 322 CD ARG A 46 -6.753 5.556 -14.308 1.00 1.60 C ATOM 323 NE ARG A 46 -6.684 4.706 -15.507 1.00 2.55 N ATOM 324 CZ ARG A 46 -7.656 4.124 -16.182 1.00 3.63 C ATOM 325 NH1 ARG A 46 -8.918 4.218 -15.896 1.00 4.43 N ATOM 326 NH2 ARG A 46 -7.353 3.388 -17.203 1.00 4.66 N ATOM 0 H ARG A 46 -4.390 4.064 -11.415 1.00 0.57 H new ATOM 0 HA ARG A 46 -4.806 6.745 -12.439 1.00 0.63 H new ATOM 0 HB2 ARG A 46 -6.652 4.866 -10.894 1.00 0.77 H new ATOM 0 HB3 ARG A 46 -7.144 6.337 -11.711 1.00 0.77 H new ATOM 0 HG2 ARG A 46 -5.939 3.941 -13.146 1.00 0.95 H new ATOM 0 HG3 ARG A 46 -7.662 4.177 -12.932 1.00 0.95 H new ATOM 0 HD2 ARG A 46 -7.669 6.146 -14.326 1.00 1.60 H new ATOM 0 HD3 ARG A 46 -5.921 6.260 -14.306 1.00 1.60 H new ATOM 0 HE ARG A 46 -5.745 4.543 -15.870 1.00 2.55 H new ATOM 0 HH11 ARG A 46 -9.220 4.775 -15.096 1.00 4.43 H new ATOM 0 HH12 ARG A 46 -9.609 3.735 -16.471 1.00 4.43 H new ATOM 0 HH21 ARG A 46 -6.377 3.267 -17.472 1.00 4.66 H new ATOM 0 HH22 ARG A 46 -8.091 2.929 -17.738 1.00 4.66 H new ATOM 340 N ALA A 47 -3.929 6.525 -9.453 1.00 0.32 N ATOM 341 CA ALA A 47 -3.747 7.185 -8.163 1.00 0.27 C ATOM 342 C ALA A 47 -3.314 8.658 -8.261 1.00 0.30 C ATOM 343 O ALA A 47 -2.571 9.046 -9.169 1.00 0.47 O ATOM 344 CB ALA A 47 -2.753 6.393 -7.310 1.00 0.30 C ATOM 0 H ALA A 47 -3.265 5.770 -9.622 1.00 0.32 H new ATOM 0 HA ALA A 47 -4.728 7.199 -7.689 1.00 0.27 H new ATOM 0 HB1 ALA A 47 -2.621 6.890 -6.349 1.00 0.30 H new ATOM 0 HB2 ALA A 47 -3.135 5.385 -7.148 1.00 0.30 H new ATOM 0 HB3 ALA A 47 -1.794 6.339 -7.825 1.00 0.30 H new ATOM 350 N THR A 48 -3.727 9.453 -7.273 1.00 0.26 N ATOM 351 CA THR A 48 -3.328 10.854 -7.068 1.00 0.30 C ATOM 352 C THR A 48 -2.523 11.078 -5.775 1.00 0.45 C ATOM 353 O THR A 48 -2.009 12.183 -5.581 1.00 0.89 O ATOM 354 CB THR A 48 -4.529 11.806 -7.165 1.00 0.54 C ATOM 355 OG1 THR A 48 -5.468 11.513 -6.167 1.00 0.76 O ATOM 356 CG2 THR A 48 -5.265 11.702 -8.503 1.00 0.73 C ATOM 0 H THR A 48 -4.379 9.127 -6.559 1.00 0.26 H new ATOM 0 HA THR A 48 -2.648 11.094 -7.885 1.00 0.30 H new ATOM 0 HB THR A 48 -4.117 12.809 -7.055 1.00 0.54 H new ATOM 0 HG1 THR A 48 -6.227 12.129 -6.241 1.00 0.76 H new ATOM 0 HG21 THR A 48 -6.104 12.398 -8.512 1.00 0.73 H new ATOM 0 HG22 THR A 48 -4.580 11.948 -9.315 1.00 0.73 H new ATOM 0 HG23 THR A 48 -5.636 10.686 -8.636 1.00 0.73 H new ATOM 364 N ALA A 49 -2.330 10.052 -4.931 1.00 0.26 N ATOM 365 CA ALA A 49 -1.131 9.875 -4.098 1.00 0.26 C ATOM 366 C ALA A 49 -0.705 8.390 -4.031 1.00 0.21 C ATOM 367 O ALA A 49 -1.573 7.517 -4.019 1.00 0.20 O ATOM 368 CB ALA A 49 -1.388 10.430 -2.693 1.00 0.37 C ATOM 0 H ALA A 49 -3.017 9.308 -4.806 1.00 0.26 H new ATOM 0 HA ALA A 49 -0.311 10.429 -4.555 1.00 0.26 H new ATOM 0 HB1 ALA A 49 -0.497 10.296 -2.080 1.00 0.37 H new ATOM 0 HB2 ALA A 49 -1.627 11.491 -2.759 1.00 0.37 H new ATOM 0 HB3 ALA A 49 -2.224 9.898 -2.239 1.00 0.37 H new ATOM 374 N ILE A 50 0.604 8.111 -3.950 1.00 0.22 N ATOM 375 CA ILE A 50 1.204 6.788 -3.662 1.00 0.24 C ATOM 376 C ILE A 50 2.604 6.916 -3.039 1.00 0.26 C ATOM 377 O ILE A 50 3.540 7.402 -3.685 1.00 0.33 O ATOM 378 CB ILE A 50 1.317 5.865 -4.910 1.00 0.29 C ATOM 379 CG1 ILE A 50 1.622 6.625 -6.221 1.00 0.35 C ATOM 380 CG2 ILE A 50 0.081 4.965 -5.055 1.00 0.30 C ATOM 381 CD1 ILE A 50 2.094 5.708 -7.357 1.00 0.53 C ATOM 0 H ILE A 50 1.312 8.832 -4.089 1.00 0.22 H new ATOM 0 HA ILE A 50 0.513 6.329 -2.955 1.00 0.24 H new ATOM 0 HB ILE A 50 2.184 5.229 -4.731 1.00 0.29 H new ATOM 0 HG12 ILE A 50 0.726 7.157 -6.541 1.00 0.35 H new ATOM 0 HG13 ILE A 50 2.388 7.376 -6.028 1.00 0.35 H new ATOM 0 HG21 ILE A 50 0.192 4.333 -5.936 1.00 0.30 H new ATOM 0 HG22 ILE A 50 -0.018 4.338 -4.169 1.00 0.30 H new ATOM 0 HG23 ILE A 50 -0.809 5.584 -5.163 1.00 0.30 H new ATOM 0 HD11 ILE A 50 2.291 6.304 -8.248 1.00 0.53 H new ATOM 0 HD12 ILE A 50 3.007 5.195 -7.055 1.00 0.53 H new ATOM 0 HD13 ILE A 50 1.320 4.972 -7.576 1.00 0.53 H new ATOM 393 N LYS A 51 2.773 6.433 -1.799 1.00 0.23 N ATOM 394 CA LYS A 51 4.048 6.430 -1.062 1.00 0.25 C ATOM 395 C LYS A 51 4.112 5.395 0.077 1.00 0.29 C ATOM 396 O LYS A 51 3.102 5.095 0.716 1.00 0.45 O ATOM 397 CB LYS A 51 4.315 7.852 -0.560 1.00 0.34 C ATOM 398 CG LYS A 51 3.255 8.392 0.413 1.00 0.42 C ATOM 399 CD LYS A 51 3.263 9.920 0.435 1.00 0.61 C ATOM 400 CE LYS A 51 2.558 10.490 -0.804 1.00 0.69 C ATOM 401 NZ LYS A 51 2.496 11.967 -0.746 1.00 1.04 N ATOM 0 H LYS A 51 2.007 6.022 -1.266 1.00 0.23 H new ATOM 0 HA LYS A 51 4.835 6.117 -1.748 1.00 0.25 H new ATOM 0 HB2 LYS A 51 5.287 7.874 -0.067 1.00 0.34 H new ATOM 0 HB3 LYS A 51 4.377 8.521 -1.418 1.00 0.34 H new ATOM 0 HG2 LYS A 51 2.269 8.034 0.118 1.00 0.42 H new ATOM 0 HG3 LYS A 51 3.447 8.009 1.415 1.00 0.42 H new ATOM 0 HD2 LYS A 51 2.767 10.277 1.337 1.00 0.61 H new ATOM 0 HD3 LYS A 51 4.291 10.282 0.472 1.00 0.61 H new ATOM 0 HE2 LYS A 51 3.089 10.180 -1.704 1.00 0.69 H new ATOM 0 HE3 LYS A 51 1.549 10.082 -0.873 1.00 0.69 H new ATOM 0 HZ1 LYS A 51 2.015 12.328 -1.595 1.00 1.04 H new ATOM 0 HZ2 LYS A 51 1.969 12.259 0.101 1.00 1.04 H new ATOM 0 HZ3 LYS A 51 3.461 12.354 -0.704 1.00 1.04 H new ATOM 415 N VAL A 52 5.311 4.871 0.344 1.00 0.24 N ATOM 416 CA VAL A 52 5.608 3.765 1.286 1.00 0.22 C ATOM 417 C VAL A 52 6.690 4.169 2.296 1.00 0.24 C ATOM 418 O VAL A 52 7.560 4.983 1.969 1.00 0.30 O ATOM 419 CB VAL A 52 6.051 2.492 0.515 1.00 0.24 C ATOM 420 CG1 VAL A 52 6.120 1.237 1.399 1.00 0.26 C ATOM 421 CG2 VAL A 52 5.130 2.151 -0.669 1.00 0.28 C ATOM 0 H VAL A 52 6.154 5.220 -0.112 1.00 0.24 H new ATOM 0 HA VAL A 52 4.692 3.546 1.835 1.00 0.22 H new ATOM 0 HB VAL A 52 7.047 2.751 0.156 1.00 0.24 H new ATOM 0 HG11 VAL A 52 6.436 0.385 0.797 1.00 0.26 H new ATOM 0 HG12 VAL A 52 6.837 1.398 2.204 1.00 0.26 H new ATOM 0 HG13 VAL A 52 5.136 1.037 1.824 1.00 0.26 H new ATOM 0 HG21 VAL A 52 5.494 1.252 -1.166 1.00 0.28 H new ATOM 0 HG22 VAL A 52 4.117 1.980 -0.304 1.00 0.28 H new ATOM 0 HG23 VAL A 52 5.125 2.980 -1.377 1.00 0.28 H new ATOM 431 N THR A 53 6.669 3.608 3.514 1.00 0.27 N ATOM 432 CA THR A 53 7.752 3.778 4.512 1.00 0.28 C ATOM 433 C THR A 53 7.993 2.515 5.326 1.00 0.27 C ATOM 434 O THR A 53 7.050 1.924 5.823 1.00 0.30 O ATOM 435 CB THR A 53 7.395 4.923 5.476 1.00 0.31 C ATOM 436 OG1 THR A 53 7.257 6.131 4.768 1.00 0.40 O ATOM 437 CG2 THR A 53 8.426 5.163 6.569 1.00 0.34 C ATOM 0 H THR A 53 5.902 3.021 3.842 1.00 0.27 H new ATOM 0 HA THR A 53 8.663 4.005 3.959 1.00 0.28 H new ATOM 0 HB THR A 53 6.464 4.611 5.948 1.00 0.31 H new ATOM 0 HG1 THR A 53 7.028 6.851 5.392 1.00 0.40 H new ATOM 0 HG21 THR A 53 8.098 5.986 7.204 1.00 0.34 H new ATOM 0 HG22 THR A 53 8.535 4.261 7.171 1.00 0.34 H new ATOM 0 HG23 THR A 53 9.385 5.414 6.116 1.00 0.34 H new ATOM 445 N ASP A 54 9.250 2.125 5.533 1.00 0.34 N ATOM 446 CA ASP A 54 9.628 1.081 6.497 1.00 0.34 C ATOM 447 C ASP A 54 9.611 1.626 7.935 1.00 0.32 C ATOM 448 O ASP A 54 10.287 2.606 8.276 1.00 0.43 O ATOM 449 CB ASP A 54 11.041 0.580 6.119 1.00 0.41 C ATOM 450 CG ASP A 54 11.740 -0.170 7.267 1.00 0.61 C ATOM 451 OD1 ASP A 54 11.109 -1.009 7.937 1.00 1.46 O ATOM 452 OD2 ASP A 54 12.918 0.140 7.568 1.00 1.92 O ATOM 0 H ASP A 54 10.045 2.525 5.034 1.00 0.34 H new ATOM 0 HA ASP A 54 8.912 0.260 6.458 1.00 0.34 H new ATOM 0 HB2 ASP A 54 10.968 -0.079 5.254 1.00 0.41 H new ATOM 0 HB3 ASP A 54 11.654 1.430 5.821 1.00 0.41 H new ATOM 457 N ILE A 55 8.868 0.936 8.798 1.00 0.28 N ATOM 458 CA ILE A 55 8.688 1.241 10.226 1.00 0.35 C ATOM 459 C ILE A 55 9.078 0.030 11.104 1.00 0.47 C ATOM 460 O ILE A 55 8.544 -0.195 12.195 1.00 0.55 O ATOM 461 CB ILE A 55 7.282 1.846 10.468 1.00 0.33 C ATOM 462 CG1 ILE A 55 6.136 0.889 10.056 1.00 0.26 C ATOM 463 CG2 ILE A 55 7.181 3.209 9.755 1.00 0.35 C ATOM 464 CD1 ILE A 55 4.757 1.552 9.894 1.00 0.28 C ATOM 0 H ILE A 55 8.347 0.107 8.512 1.00 0.28 H new ATOM 0 HA ILE A 55 9.380 2.020 10.546 1.00 0.35 H new ATOM 0 HB ILE A 55 7.159 1.996 11.540 1.00 0.33 H new ATOM 0 HG12 ILE A 55 6.404 0.410 9.114 1.00 0.26 H new ATOM 0 HG13 ILE A 55 6.057 0.100 10.803 1.00 0.26 H new ATOM 0 HG21 ILE A 55 6.192 3.636 9.924 1.00 0.35 H new ATOM 0 HG22 ILE A 55 7.940 3.884 10.151 1.00 0.35 H new ATOM 0 HG23 ILE A 55 7.339 3.073 8.685 1.00 0.35 H new ATOM 0 HD11 ILE A 55 4.023 0.800 9.605 1.00 0.28 H new ATOM 0 HD12 ILE A 55 4.458 2.006 10.839 1.00 0.28 H new ATOM 0 HD13 ILE A 55 4.811 2.321 9.124 1.00 0.28 H new ATOM 476 N SER A 56 10.022 -0.763 10.585 1.00 0.51 N ATOM 477 CA SER A 56 10.526 -2.033 11.109 1.00 0.57 C ATOM 478 C SER A 56 12.051 -2.102 11.036 1.00 0.74 C ATOM 479 O SER A 56 12.640 -2.991 10.423 1.00 0.80 O ATOM 480 CB SER A 56 9.801 -3.155 10.391 1.00 0.51 C ATOM 481 OG SER A 56 10.113 -4.441 10.880 1.00 1.28 O ATOM 0 H SER A 56 10.491 -0.510 9.715 1.00 0.51 H new ATOM 0 HA SER A 56 10.314 -2.133 12.173 1.00 0.57 H new ATOM 0 HB2 SER A 56 8.726 -2.995 10.478 1.00 0.51 H new ATOM 0 HB3 SER A 56 10.045 -3.111 9.330 1.00 0.51 H new ATOM 0 HG SER A 56 10.023 -4.451 11.856 1.00 1.28 H new ATOM 487 N GLY A 57 12.725 -1.155 11.683 1.00 0.90 N ATOM 488 CA GLY A 57 14.182 -0.969 11.656 1.00 1.13 C ATOM 489 C GLY A 57 15.057 -2.073 12.271 1.00 1.39 C ATOM 490 O GLY A 57 16.235 -1.835 12.525 1.00 2.12 O ATOM 0 H GLY A 57 12.255 -0.464 12.267 1.00 0.90 H new ATOM 0 HA2 GLY A 57 14.484 -0.842 10.616 1.00 1.13 H new ATOM 0 HA3 GLY A 57 14.410 -0.035 12.170 1.00 1.13 H new ATOM 494 N GLY A 58 14.504 -3.259 12.524 1.00 0.95 N ATOM 495 CA GLY A 58 15.211 -4.450 13.015 1.00 1.10 C ATOM 496 C GLY A 58 14.822 -5.751 12.296 1.00 1.03 C ATOM 497 O GLY A 58 15.343 -6.814 12.640 1.00 1.18 O ATOM 0 H GLY A 58 13.507 -3.427 12.387 1.00 0.95 H new ATOM 0 HA2 GLY A 58 16.284 -4.294 12.905 1.00 1.10 H new ATOM 0 HA3 GLY A 58 15.013 -4.563 14.081 1.00 1.10 H new ATOM 501 N CYS A 59 13.910 -5.677 11.318 1.00 0.91 N ATOM 502 CA CYS A 59 13.383 -6.826 10.570 1.00 0.95 C ATOM 503 C CYS A 59 12.932 -6.475 9.138 1.00 0.97 C ATOM 504 O CYS A 59 13.097 -7.278 8.215 1.00 1.24 O ATOM 505 CB CYS A 59 12.176 -7.374 11.347 1.00 0.95 C ATOM 506 SG CYS A 59 11.624 -8.937 10.614 1.00 1.57 S ATOM 0 H CYS A 59 13.507 -4.790 11.016 1.00 0.91 H new ATOM 0 HA CYS A 59 14.187 -7.556 10.474 1.00 0.95 H new ATOM 0 HB2 CYS A 59 12.445 -7.528 12.392 1.00 0.95 H new ATOM 0 HB3 CYS A 59 11.363 -6.648 11.331 1.00 0.95 H new ATOM 0 HG CYS A 59 12.013 -8.996 9.375 1.00 1.57 H new ATOM 512 N GLY A 60 12.318 -5.301 8.972 1.00 0.77 N ATOM 513 CA GLY A 60 11.550 -4.882 7.800 1.00 0.71 C ATOM 514 C GLY A 60 10.240 -5.662 7.577 1.00 0.71 C ATOM 515 O GLY A 60 9.896 -5.984 6.439 1.00 0.77 O ATOM 0 H GLY A 60 12.346 -4.579 9.692 1.00 0.77 H new ATOM 0 HA2 GLY A 60 11.314 -3.822 7.897 1.00 0.71 H new ATOM 0 HA3 GLY A 60 12.176 -4.990 6.914 1.00 0.71 H new ATOM 519 N ALA A 61 9.528 -5.990 8.656 1.00 0.71 N ATOM 520 CA ALA A 61 8.224 -6.665 8.689 1.00 0.79 C ATOM 521 C ALA A 61 6.993 -5.728 8.747 1.00 0.69 C ATOM 522 O ALA A 61 5.887 -6.161 8.418 1.00 0.80 O ATOM 523 CB ALA A 61 8.240 -7.589 9.907 1.00 0.96 C ATOM 0 H ALA A 61 9.867 -5.778 9.594 1.00 0.71 H new ATOM 0 HA ALA A 61 8.104 -7.200 7.747 1.00 0.79 H new ATOM 0 HB1 ALA A 61 7.288 -8.116 9.976 1.00 0.96 H new ATOM 0 HB2 ALA A 61 9.049 -8.312 9.804 1.00 0.96 H new ATOM 0 HB3 ALA A 61 8.394 -6.998 10.810 1.00 0.96 H new ATOM 529 N MET A 62 7.152 -4.469 9.169 1.00 0.64 N ATOM 530 CA MET A 62 6.122 -3.417 9.138 1.00 0.41 C ATOM 531 C MET A 62 6.435 -2.309 8.133 1.00 0.37 C ATOM 532 O MET A 62 7.562 -1.812 8.088 1.00 0.39 O ATOM 533 CB MET A 62 5.922 -2.736 10.503 1.00 0.48 C ATOM 534 CG MET A 62 5.132 -3.539 11.523 1.00 0.59 C ATOM 535 SD MET A 62 5.710 -3.463 13.240 1.00 1.30 S ATOM 536 CE MET A 62 7.323 -4.272 13.084 1.00 1.23 C ATOM 0 H MET A 62 8.035 -4.139 9.557 1.00 0.64 H new ATOM 0 HA MET A 62 5.216 -3.947 8.845 1.00 0.41 H new ATOM 0 HB2 MET A 62 6.902 -2.510 10.924 1.00 0.48 H new ATOM 0 HB3 MET A 62 5.416 -1.784 10.344 1.00 0.48 H new ATOM 0 HG2 MET A 62 4.097 -3.199 11.497 1.00 0.59 H new ATOM 0 HG3 MET A 62 5.133 -4.583 11.209 1.00 0.59 H new ATOM 0 HE1 MET A 62 7.658 -4.608 14.065 1.00 1.23 H new ATOM 0 HE2 MET A 62 7.237 -5.129 12.416 1.00 1.23 H new ATOM 0 HE3 MET A 62 8.046 -3.566 12.676 1.00 1.23 H new ATOM 546 N TYR A 63 5.398 -1.842 7.433 1.00 0.35 N ATOM 547 CA TYR A 63 5.469 -0.680 6.548 1.00 0.34 C ATOM 548 C TYR A 63 4.222 0.206 6.647 1.00 0.34 C ATOM 549 O TYR A 63 3.113 -0.269 6.856 1.00 0.39 O ATOM 550 CB TYR A 63 5.652 -1.114 5.091 1.00 0.40 C ATOM 551 CG TYR A 63 6.901 -1.908 4.794 1.00 0.43 C ATOM 552 CD1 TYR A 63 6.880 -3.303 4.962 1.00 1.81 C ATOM 553 CD2 TYR A 63 8.081 -1.265 4.384 1.00 1.83 C ATOM 554 CE1 TYR A 63 8.047 -4.058 4.781 1.00 1.80 C ATOM 555 CE2 TYR A 63 9.261 -2.013 4.233 1.00 1.86 C ATOM 556 CZ TYR A 63 9.254 -3.407 4.461 1.00 0.51 C ATOM 557 OH TYR A 63 10.403 -4.131 4.406 1.00 0.60 O ATOM 0 H TYR A 63 4.472 -2.268 7.467 1.00 0.35 H new ATOM 0 HA TYR A 63 6.331 -0.099 6.875 1.00 0.34 H new ATOM 0 HB2 TYR A 63 4.787 -1.709 4.798 1.00 0.40 H new ATOM 0 HB3 TYR A 63 5.653 -0.223 4.464 1.00 0.40 H new ATOM 0 HD1 TYR A 63 5.958 -3.797 5.232 1.00 1.81 H new ATOM 0 HD2 TYR A 63 8.081 -0.203 4.186 1.00 1.83 H new ATOM 0 HE1 TYR A 63 8.021 -5.133 4.886 1.00 1.80 H new ATOM 0 HE2 TYR A 63 10.177 -1.520 3.942 1.00 1.86 H new ATOM 0 HH TYR A 63 10.372 -4.845 5.077 1.00 0.60 H new ATOM 567 N GLU A 64 4.399 1.497 6.418 1.00 0.31 N ATOM 568 CA GLU A 64 3.341 2.453 6.116 1.00 0.40 C ATOM 569 C GLU A 64 3.058 2.469 4.605 1.00 0.57 C ATOM 570 O GLU A 64 4.005 2.477 3.818 1.00 0.81 O ATOM 571 CB GLU A 64 3.817 3.846 6.552 1.00 0.57 C ATOM 572 CG GLU A 64 2.641 4.764 6.842 1.00 0.53 C ATOM 573 CD GLU A 64 3.089 6.226 6.919 1.00 1.06 C ATOM 574 OE1 GLU A 64 3.157 6.781 8.043 1.00 1.60 O ATOM 575 OE2 GLU A 64 3.380 6.821 5.853 1.00 2.31 O ATOM 0 H GLU A 64 5.323 1.928 6.438 1.00 0.31 H new ATOM 0 HA GLU A 64 2.429 2.173 6.643 1.00 0.40 H new ATOM 0 HB2 GLU A 64 4.441 3.758 7.442 1.00 0.57 H new ATOM 0 HB3 GLU A 64 4.438 4.282 5.769 1.00 0.57 H new ATOM 0 HG2 GLU A 64 1.887 4.652 6.063 1.00 0.53 H new ATOM 0 HG3 GLU A 64 2.172 4.474 7.782 1.00 0.53 H new ATOM 582 N ILE A 65 1.791 2.555 4.186 1.00 0.45 N ATOM 583 CA ILE A 65 1.395 2.816 2.791 1.00 0.35 C ATOM 584 C ILE A 65 0.293 3.878 2.760 1.00 0.27 C ATOM 585 O ILE A 65 -0.757 3.694 3.374 1.00 0.29 O ATOM 586 CB ILE A 65 0.915 1.530 2.073 1.00 0.38 C ATOM 587 CG1 ILE A 65 2.013 0.449 2.003 1.00 0.52 C ATOM 588 CG2 ILE A 65 0.466 1.887 0.643 1.00 0.35 C ATOM 589 CD1 ILE A 65 1.509 -0.919 1.517 1.00 0.63 C ATOM 0 H ILE A 65 0.996 2.444 4.815 1.00 0.45 H new ATOM 0 HA ILE A 65 2.273 3.178 2.257 1.00 0.35 H new ATOM 0 HB ILE A 65 0.087 1.121 2.651 1.00 0.38 H new ATOM 0 HG12 ILE A 65 2.805 0.791 1.336 1.00 0.52 H new ATOM 0 HG13 ILE A 65 2.457 0.332 2.991 1.00 0.52 H new ATOM 0 HG21 ILE A 65 0.127 0.986 0.132 1.00 0.35 H new ATOM 0 HG22 ILE A 65 -0.350 2.608 0.687 1.00 0.35 H new ATOM 0 HG23 ILE A 65 1.303 2.320 0.096 1.00 0.35 H new ATOM 0 HD11 ILE A 65 2.339 -1.626 1.495 1.00 0.63 H new ATOM 0 HD12 ILE A 65 0.739 -1.285 2.196 1.00 0.63 H new ATOM 0 HD13 ILE A 65 1.092 -0.818 0.515 1.00 0.63 H new ATOM 601 N LYS A 66 0.482 4.940 1.971 1.00 0.25 N ATOM 602 CA LYS A 66 -0.544 5.953 1.676 1.00 0.22 C ATOM 603 C LYS A 66 -0.848 5.941 0.180 1.00 0.23 C ATOM 604 O LYS A 66 0.068 6.097 -0.625 1.00 0.31 O ATOM 605 CB LYS A 66 -0.084 7.342 2.159 1.00 0.32 C ATOM 606 CG LYS A 66 -0.181 7.564 3.679 1.00 0.80 C ATOM 607 CD LYS A 66 0.666 8.770 4.126 1.00 1.26 C ATOM 608 CE LYS A 66 0.573 8.962 5.644 1.00 1.85 C ATOM 609 NZ LYS A 66 1.317 10.156 6.114 1.00 2.46 N ATOM 0 H LYS A 66 1.371 5.126 1.508 1.00 0.25 H new ATOM 0 HA LYS A 66 -1.462 5.716 2.213 1.00 0.22 H new ATOM 0 HB2 LYS A 66 0.950 7.494 1.849 1.00 0.32 H new ATOM 0 HB3 LYS A 66 -0.682 8.102 1.656 1.00 0.32 H new ATOM 0 HG2 LYS A 66 -1.222 7.725 3.959 1.00 0.80 H new ATOM 0 HG3 LYS A 66 0.155 6.668 4.201 1.00 0.80 H new ATOM 0 HD2 LYS A 66 1.706 8.618 3.836 1.00 1.26 H new ATOM 0 HD3 LYS A 66 0.322 9.671 3.618 1.00 1.26 H new ATOM 0 HE2 LYS A 66 -0.474 9.055 5.931 1.00 1.85 H new ATOM 0 HE3 LYS A 66 0.963 8.075 6.143 1.00 1.85 H new ATOM 0 HZ1 LYS A 66 1.222 10.240 7.146 1.00 2.46 H new ATOM 0 HZ2 LYS A 66 2.322 10.059 5.866 1.00 2.46 H new ATOM 0 HZ3 LYS A 66 0.929 11.008 5.660 1.00 2.46 H new ATOM 623 N ILE A 67 -2.117 5.725 -0.176 1.00 0.20 N ATOM 624 CA ILE A 67 -2.664 5.714 -1.536 1.00 0.21 C ATOM 625 C ILE A 67 -3.860 6.679 -1.608 1.00 0.23 C ATOM 626 O ILE A 67 -4.508 6.958 -0.604 1.00 0.26 O ATOM 627 CB ILE A 67 -3.059 4.292 -1.997 1.00 0.21 C ATOM 628 CG1 ILE A 67 -1.952 3.283 -1.627 1.00 0.21 C ATOM 629 CG2 ILE A 67 -3.396 4.271 -3.500 1.00 0.23 C ATOM 630 CD1 ILE A 67 -1.740 2.086 -2.552 1.00 0.24 C ATOM 0 H ILE A 67 -2.837 5.541 0.523 1.00 0.20 H new ATOM 0 HA ILE A 67 -1.887 6.050 -2.223 1.00 0.21 H new ATOM 0 HB ILE A 67 -3.965 3.989 -1.471 1.00 0.21 H new ATOM 0 HG12 ILE A 67 -1.010 3.828 -1.563 1.00 0.21 H new ATOM 0 HG13 ILE A 67 -2.167 2.901 -0.629 1.00 0.21 H new ATOM 0 HG21 ILE A 67 -3.670 3.259 -3.797 1.00 0.23 H new ATOM 0 HG22 ILE A 67 -4.230 4.945 -3.695 1.00 0.23 H new ATOM 0 HG23 ILE A 67 -2.526 4.594 -4.072 1.00 0.23 H new ATOM 0 HD11 ILE A 67 -0.931 1.466 -2.165 1.00 0.24 H new ATOM 0 HD12 ILE A 67 -2.656 1.498 -2.601 1.00 0.24 H new ATOM 0 HD13 ILE A 67 -1.481 2.439 -3.550 1.00 0.24 H new ATOM 642 N GLU A 68 -4.215 7.164 -2.789 1.00 0.23 N ATOM 643 CA GLU A 68 -5.456 7.892 -3.078 1.00 0.22 C ATOM 644 C GLU A 68 -5.759 7.721 -4.567 1.00 0.22 C ATOM 645 O GLU A 68 -4.839 7.862 -5.361 1.00 0.30 O ATOM 646 CB GLU A 68 -5.199 9.347 -2.695 1.00 0.31 C ATOM 647 CG GLU A 68 -6.271 10.410 -2.990 1.00 0.42 C ATOM 648 CD GLU A 68 -5.897 11.715 -2.273 1.00 0.66 C ATOM 649 OE1 GLU A 68 -4.918 12.390 -2.686 1.00 1.93 O ATOM 650 OE2 GLU A 68 -6.557 12.047 -1.254 1.00 1.50 O ATOM 0 H GLU A 68 -3.624 7.059 -3.613 1.00 0.23 H new ATOM 0 HA GLU A 68 -6.319 7.527 -2.522 1.00 0.22 H new ATOM 0 HB2 GLU A 68 -5.001 9.372 -1.624 1.00 0.31 H new ATOM 0 HB3 GLU A 68 -4.283 9.659 -3.196 1.00 0.31 H new ATOM 0 HG2 GLU A 68 -6.346 10.580 -4.064 1.00 0.42 H new ATOM 0 HG3 GLU A 68 -7.248 10.063 -2.653 1.00 0.42 H new ATOM 657 N SER A 69 -6.980 7.358 -4.969 1.00 0.20 N ATOM 658 CA SER A 69 -7.295 7.032 -6.375 1.00 0.23 C ATOM 659 C SER A 69 -8.773 7.201 -6.690 1.00 0.24 C ATOM 660 O SER A 69 -9.616 6.839 -5.873 1.00 0.26 O ATOM 661 CB SER A 69 -6.940 5.575 -6.684 1.00 0.30 C ATOM 662 OG SER A 69 -7.135 5.312 -8.061 1.00 0.42 O ATOM 0 H SER A 69 -7.778 7.280 -4.339 1.00 0.20 H new ATOM 0 HA SER A 69 -6.708 7.723 -6.980 1.00 0.23 H new ATOM 0 HB2 SER A 69 -5.903 5.379 -6.411 1.00 0.30 H new ATOM 0 HB3 SER A 69 -7.559 4.906 -6.086 1.00 0.30 H new ATOM 0 HG SER A 69 -7.416 4.381 -8.180 1.00 0.42 H new ATOM 668 N GLU A 70 -9.108 7.678 -7.892 1.00 0.29 N ATOM 669 CA GLU A 70 -10.479 7.903 -8.342 1.00 0.35 C ATOM 670 C GLU A 70 -11.342 6.626 -8.452 1.00 0.36 C ATOM 671 O GLU A 70 -12.560 6.709 -8.610 1.00 0.54 O ATOM 672 CB GLU A 70 -10.429 8.707 -9.642 1.00 0.59 C ATOM 673 CG GLU A 70 -9.987 7.897 -10.863 1.00 1.87 C ATOM 674 CD GLU A 70 -9.994 8.736 -12.150 1.00 2.26 C ATOM 675 OE1 GLU A 70 -10.573 8.286 -13.173 1.00 2.80 O ATOM 676 OE2 GLU A 70 -9.437 9.855 -12.163 1.00 2.94 O ATOM 0 H GLU A 70 -8.412 7.924 -8.596 1.00 0.29 H new ATOM 0 HA GLU A 70 -10.998 8.474 -7.572 1.00 0.35 H new ATOM 0 HB2 GLU A 70 -11.417 9.126 -9.836 1.00 0.59 H new ATOM 0 HB3 GLU A 70 -9.747 9.547 -9.511 1.00 0.59 H new ATOM 0 HG2 GLU A 70 -8.985 7.504 -10.693 1.00 1.87 H new ATOM 0 HG3 GLU A 70 -10.648 7.040 -10.987 1.00 1.87 H new ATOM 683 N GLU A 71 -10.738 5.438 -8.345 1.00 0.33 N ATOM 684 CA GLU A 71 -11.444 4.148 -8.315 1.00 0.38 C ATOM 685 C GLU A 71 -12.055 3.802 -6.946 1.00 0.39 C ATOM 686 O GLU A 71 -12.929 2.938 -6.851 1.00 0.50 O ATOM 687 CB GLU A 71 -10.505 3.040 -8.815 1.00 0.41 C ATOM 688 CG GLU A 71 -9.488 2.582 -7.761 1.00 0.35 C ATOM 689 CD GLU A 71 -8.238 2.023 -8.456 1.00 0.44 C ATOM 690 OE1 GLU A 71 -8.295 0.888 -8.995 1.00 1.83 O ATOM 691 OE2 GLU A 71 -7.227 2.758 -8.558 1.00 1.48 O ATOM 0 H GLU A 71 -9.725 5.342 -8.275 1.00 0.33 H new ATOM 0 HA GLU A 71 -12.299 4.233 -8.985 1.00 0.38 H new ATOM 0 HB2 GLU A 71 -11.101 2.184 -9.130 1.00 0.41 H new ATOM 0 HB3 GLU A 71 -9.970 3.397 -9.695 1.00 0.41 H new ATOM 0 HG2 GLU A 71 -9.215 3.419 -7.118 1.00 0.35 H new ATOM 0 HG3 GLU A 71 -9.932 1.819 -7.121 1.00 0.35 H new ATOM 698 N PHE A 72 -11.618 4.459 -5.867 1.00 0.32 N ATOM 699 CA PHE A 72 -11.931 4.048 -4.499 1.00 0.30 C ATOM 700 C PHE A 72 -13.290 4.557 -3.971 1.00 0.35 C ATOM 701 O PHE A 72 -13.652 4.261 -2.832 1.00 0.36 O ATOM 702 CB PHE A 72 -10.747 4.464 -3.609 1.00 0.24 C ATOM 703 CG PHE A 72 -9.526 3.556 -3.555 1.00 0.21 C ATOM 704 CD1 PHE A 72 -9.628 2.146 -3.557 1.00 1.94 C ATOM 705 CD2 PHE A 72 -8.259 4.150 -3.398 1.00 1.94 C ATOM 706 CE1 PHE A 72 -8.477 1.351 -3.404 1.00 1.95 C ATOM 707 CE2 PHE A 72 -7.112 3.357 -3.241 1.00 1.93 C ATOM 708 CZ PHE A 72 -7.221 1.959 -3.243 1.00 0.20 C ATOM 0 H PHE A 72 -11.035 5.294 -5.921 1.00 0.32 H new ATOM 0 HA PHE A 72 -12.058 2.966 -4.480 1.00 0.30 H new ATOM 0 HB2 PHE A 72 -10.414 5.448 -3.938 1.00 0.24 H new ATOM 0 HB3 PHE A 72 -11.121 4.578 -2.591 1.00 0.24 H new ATOM 0 HD1 PHE A 72 -10.593 1.677 -3.676 1.00 1.94 H new ATOM 0 HD2 PHE A 72 -8.169 5.226 -3.398 1.00 1.94 H new ATOM 0 HE1 PHE A 72 -8.559 0.274 -3.410 1.00 1.95 H new ATOM 0 HE2 PHE A 72 -6.146 3.823 -3.119 1.00 1.93 H new ATOM 0 HZ PHE A 72 -6.338 1.349 -3.121 1.00 0.20 H new ATOM 718 N LYS A 73 -14.073 5.290 -4.776 1.00 0.51 N ATOM 719 CA LYS A 73 -15.309 5.972 -4.322 1.00 0.62 C ATOM 720 C LYS A 73 -16.538 5.080 -4.201 1.00 0.62 C ATOM 721 O LYS A 73 -17.474 5.396 -3.475 1.00 0.86 O ATOM 722 CB LYS A 73 -15.665 7.179 -5.202 1.00 0.95 C ATOM 723 CG LYS A 73 -15.623 6.865 -6.704 1.00 1.15 C ATOM 724 CD LYS A 73 -16.303 7.997 -7.467 1.00 1.92 C ATOM 725 CE LYS A 73 -16.010 7.909 -8.965 1.00 2.42 C ATOM 726 NZ LYS A 73 -16.374 9.176 -9.631 1.00 3.86 N ATOM 0 H LYS A 73 -13.872 5.431 -5.766 1.00 0.51 H new ATOM 0 HA LYS A 73 -15.051 6.299 -3.315 1.00 0.62 H new ATOM 0 HB2 LYS A 73 -16.662 7.531 -4.939 1.00 0.95 H new ATOM 0 HB3 LYS A 73 -14.973 7.993 -4.988 1.00 0.95 H new ATOM 0 HG2 LYS A 73 -14.591 6.754 -7.037 1.00 1.15 H new ATOM 0 HG3 LYS A 73 -16.127 5.920 -6.905 1.00 1.15 H new ATOM 0 HD2 LYS A 73 -17.380 7.955 -7.301 1.00 1.92 H new ATOM 0 HD3 LYS A 73 -15.958 8.957 -7.082 1.00 1.92 H new ATOM 0 HE2 LYS A 73 -14.953 7.697 -9.124 1.00 2.42 H new ATOM 0 HE3 LYS A 73 -16.571 7.084 -9.405 1.00 2.42 H new ATOM 0 HZ1 LYS A 73 -16.171 9.104 -10.648 1.00 3.86 H new ATOM 0 HZ2 LYS A 73 -17.388 9.362 -9.493 1.00 3.86 H new ATOM 0 HZ3 LYS A 73 -15.820 9.955 -9.221 1.00 3.86 H new ATOM 740 N GLU A 74 -16.553 3.963 -4.916 1.00 0.62 N ATOM 741 CA GLU A 74 -17.645 2.982 -4.879 1.00 0.76 C ATOM 742 C GLU A 74 -17.323 1.800 -3.936 1.00 0.76 C ATOM 743 O GLU A 74 -17.921 0.723 -4.010 1.00 1.21 O ATOM 744 CB GLU A 74 -18.066 2.659 -6.324 1.00 1.02 C ATOM 745 CG GLU A 74 -17.014 1.913 -7.156 1.00 2.42 C ATOM 746 CD GLU A 74 -17.454 1.806 -8.623 1.00 2.83 C ATOM 747 OE1 GLU A 74 -16.736 2.318 -9.516 1.00 4.00 O ATOM 748 OE2 GLU A 74 -18.505 1.178 -8.901 1.00 2.79 O ATOM 0 H GLU A 74 -15.798 3.703 -5.550 1.00 0.62 H new ATOM 0 HA GLU A 74 -18.542 3.387 -4.411 1.00 0.76 H new ATOM 0 HB2 GLU A 74 -18.976 2.060 -6.296 1.00 1.02 H new ATOM 0 HB3 GLU A 74 -18.314 3.592 -6.831 1.00 1.02 H new ATOM 0 HG2 GLU A 74 -16.059 2.435 -7.095 1.00 2.42 H new ATOM 0 HG3 GLU A 74 -16.859 0.916 -6.745 1.00 2.42 H new ATOM 755 N LYS A 75 -16.359 2.025 -3.030 1.00 0.51 N ATOM 756 CA LYS A 75 -15.781 1.078 -2.069 1.00 0.47 C ATOM 757 C LYS A 75 -15.977 1.558 -0.640 1.00 0.52 C ATOM 758 O LYS A 75 -15.752 2.732 -0.348 1.00 0.58 O ATOM 759 CB LYS A 75 -14.275 0.896 -2.336 1.00 0.35 C ATOM 760 CG LYS A 75 -13.929 0.466 -3.764 1.00 0.43 C ATOM 761 CD LYS A 75 -14.418 -0.951 -4.079 1.00 0.63 C ATOM 762 CE LYS A 75 -14.696 -1.039 -5.575 1.00 0.92 C ATOM 763 NZ LYS A 75 -15.142 -2.393 -5.961 1.00 1.43 N ATOM 0 H LYS A 75 -15.931 2.947 -2.945 1.00 0.51 H new ATOM 0 HA LYS A 75 -16.295 0.125 -2.196 1.00 0.47 H new ATOM 0 HB2 LYS A 75 -13.765 1.835 -2.119 1.00 0.35 H new ATOM 0 HB3 LYS A 75 -13.883 0.153 -1.642 1.00 0.35 H new ATOM 0 HG2 LYS A 75 -14.374 1.167 -4.470 1.00 0.43 H new ATOM 0 HG3 LYS A 75 -12.849 0.515 -3.904 1.00 0.43 H new ATOM 0 HD2 LYS A 75 -13.667 -1.685 -3.788 1.00 0.63 H new ATOM 0 HD3 LYS A 75 -15.321 -1.176 -3.511 1.00 0.63 H new ATOM 0 HE2 LYS A 75 -15.460 -0.311 -5.848 1.00 0.92 H new ATOM 0 HE3 LYS A 75 -13.795 -0.779 -6.130 1.00 0.92 H new ATOM 0 HZ1 LYS A 75 -15.323 -2.420 -6.985 1.00 1.43 H new ATOM 0 HZ2 LYS A 75 -14.402 -3.084 -5.722 1.00 1.43 H new ATOM 0 HZ3 LYS A 75 -16.015 -2.630 -5.449 1.00 1.43 H new ATOM 777 N ARG A 76 -16.298 0.628 0.261 1.00 0.55 N ATOM 778 CA ARG A 76 -16.148 0.791 1.692 1.00 0.58 C ATOM 779 C ARG A 76 -14.677 0.898 2.084 1.00 0.50 C ATOM 780 O ARG A 76 -13.825 0.421 1.340 1.00 0.40 O ATOM 781 CB ARG A 76 -16.756 -0.418 2.396 1.00 0.65 C ATOM 782 CG ARG A 76 -18.102 -0.928 1.842 1.00 0.83 C ATOM 783 CD ARG A 76 -18.975 -1.586 2.914 1.00 1.13 C ATOM 784 NE ARG A 76 -18.454 -2.876 3.403 1.00 2.43 N ATOM 785 CZ ARG A 76 -18.844 -3.494 4.505 1.00 3.55 C ATOM 786 NH1 ARG A 76 -19.667 -2.970 5.366 1.00 3.62 N ATOM 787 NH2 ARG A 76 -18.402 -4.684 4.753 1.00 5.20 N ATOM 0 H ARG A 76 -16.679 -0.281 -0.001 1.00 0.55 H new ATOM 0 HA ARG A 76 -16.656 1.709 1.989 1.00 0.58 H new ATOM 0 HB2 ARG A 76 -16.037 -1.236 2.353 1.00 0.65 H new ATOM 0 HB3 ARG A 76 -16.892 -0.168 3.448 1.00 0.65 H new ATOM 0 HG2 ARG A 76 -18.646 -0.094 1.398 1.00 0.83 H new ATOM 0 HG3 ARG A 76 -17.912 -1.646 1.044 1.00 0.83 H new ATOM 0 HD2 ARG A 76 -19.074 -0.903 3.757 1.00 1.13 H new ATOM 0 HD3 ARG A 76 -19.975 -1.740 2.509 1.00 1.13 H new ATOM 0 HE ARG A 76 -17.732 -3.330 2.844 1.00 2.43 H new ATOM 0 HH11 ARG A 76 -20.045 -2.036 5.207 1.00 3.62 H new ATOM 0 HH12 ARG A 76 -19.934 -3.493 6.200 1.00 3.62 H new ATOM 0 HH21 ARG A 76 -17.760 -5.136 4.102 1.00 5.20 H new ATOM 0 HH22 ARG A 76 -18.696 -5.171 5.600 1.00 5.20 H new ATOM 801 N THR A 77 -14.379 1.358 3.293 1.00 0.57 N ATOM 802 CA THR A 77 -13.029 1.323 3.882 1.00 0.53 C ATOM 803 C THR A 77 -12.324 -0.026 3.729 1.00 0.46 C ATOM 804 O THR A 77 -11.241 -0.108 3.144 1.00 0.40 O ATOM 805 CB THR A 77 -13.126 1.657 5.370 1.00 0.59 C ATOM 806 OG1 THR A 77 -13.775 2.895 5.569 1.00 0.68 O ATOM 807 CG2 THR A 77 -11.770 1.742 6.072 1.00 0.63 C ATOM 0 H THR A 77 -15.076 1.775 3.910 1.00 0.57 H new ATOM 0 HA THR A 77 -12.434 2.057 3.338 1.00 0.53 H new ATOM 0 HB THR A 77 -13.693 0.832 5.802 1.00 0.59 H new ATOM 0 HG1 THR A 77 -13.827 3.087 6.529 1.00 0.68 H new ATOM 0 HG21 THR A 77 -11.920 1.982 7.125 1.00 0.63 H new ATOM 0 HG22 THR A 77 -11.256 0.784 5.988 1.00 0.63 H new ATOM 0 HG23 THR A 77 -11.166 2.520 5.604 1.00 0.63 H new ATOM 815 N VAL A 78 -12.973 -1.102 4.173 1.00 0.48 N ATOM 816 CA VAL A 78 -12.465 -2.479 4.033 1.00 0.46 C ATOM 817 C VAL A 78 -12.250 -2.866 2.568 1.00 0.42 C ATOM 818 O VAL A 78 -11.253 -3.518 2.245 1.00 0.42 O ATOM 819 CB VAL A 78 -13.399 -3.467 4.757 1.00 0.53 C ATOM 820 CG1 VAL A 78 -14.817 -3.441 4.180 1.00 0.58 C ATOM 821 CG2 VAL A 78 -12.882 -4.909 4.757 1.00 0.57 C ATOM 0 H VAL A 78 -13.875 -1.049 4.645 1.00 0.48 H new ATOM 0 HA VAL A 78 -11.485 -2.527 4.507 1.00 0.46 H new ATOM 0 HB VAL A 78 -13.421 -3.122 5.791 1.00 0.53 H new ATOM 0 HG11 VAL A 78 -15.442 -4.152 4.719 1.00 0.58 H new ATOM 0 HG12 VAL A 78 -15.234 -2.439 4.284 1.00 0.58 H new ATOM 0 HG13 VAL A 78 -14.786 -3.713 3.125 1.00 0.58 H new ATOM 0 HG21 VAL A 78 -13.590 -5.549 5.284 1.00 0.57 H new ATOM 0 HG22 VAL A 78 -12.773 -5.257 3.730 1.00 0.57 H new ATOM 0 HG23 VAL A 78 -11.915 -4.949 5.258 1.00 0.57 H new ATOM 831 N GLN A 79 -13.137 -2.404 1.678 1.00 0.44 N ATOM 832 CA GLN A 79 -13.063 -2.678 0.240 1.00 0.46 C ATOM 833 C GLN A 79 -12.021 -1.832 -0.507 1.00 0.48 C ATOM 834 O GLN A 79 -11.642 -2.219 -1.610 1.00 0.82 O ATOM 835 CB GLN A 79 -14.451 -2.550 -0.417 1.00 0.51 C ATOM 836 CG GLN A 79 -15.476 -3.552 0.124 1.00 0.61 C ATOM 837 CD GLN A 79 -16.273 -4.230 -0.985 1.00 0.78 C ATOM 838 OE1 GLN A 79 -15.988 -5.359 -1.366 1.00 1.01 O ATOM 839 NE2 GLN A 79 -17.251 -3.596 -1.589 1.00 0.89 N ATOM 0 H GLN A 79 -13.934 -1.824 1.940 1.00 0.44 H new ATOM 0 HA GLN A 79 -12.720 -3.709 0.154 1.00 0.46 H new ATOM 0 HB2 GLN A 79 -14.826 -1.538 -0.262 1.00 0.51 H new ATOM 0 HB3 GLN A 79 -14.350 -2.691 -1.493 1.00 0.51 H new ATOM 0 HG2 GLN A 79 -14.961 -4.311 0.713 1.00 0.61 H new ATOM 0 HG3 GLN A 79 -16.162 -3.037 0.797 1.00 0.61 H new ATOM 0 HE21 GLN A 79 -17.509 -2.655 -1.292 1.00 0.89 H new ATOM 0 HE22 GLN A 79 -17.753 -4.044 -2.355 1.00 0.89 H new ATOM 848 N GLN A 80 -11.531 -0.730 0.072 1.00 0.23 N ATOM 849 CA GLN A 80 -10.347 -0.010 -0.407 1.00 0.23 C ATOM 850 C GLN A 80 -9.075 -0.759 0.027 1.00 0.26 C ATOM 851 O GLN A 80 -8.280 -1.154 -0.824 1.00 0.32 O ATOM 852 CB GLN A 80 -10.339 1.445 0.117 1.00 0.27 C ATOM 853 CG GLN A 80 -11.501 2.318 -0.396 1.00 0.26 C ATOM 854 CD GLN A 80 -11.513 3.739 0.185 1.00 0.35 C ATOM 855 OE1 GLN A 80 -10.697 4.126 1.018 1.00 0.33 O ATOM 856 NE2 GLN A 80 -12.435 4.575 -0.235 1.00 0.63 N ATOM 0 H GLN A 80 -11.953 -0.307 0.899 1.00 0.23 H new ATOM 0 HA GLN A 80 -10.375 0.033 -1.496 1.00 0.23 H new ATOM 0 HB2 GLN A 80 -10.370 1.425 1.206 1.00 0.27 H new ATOM 0 HB3 GLN A 80 -9.397 1.914 -0.166 1.00 0.27 H new ATOM 0 HG2 GLN A 80 -11.444 2.381 -1.483 1.00 0.26 H new ATOM 0 HG3 GLN A 80 -12.445 1.829 -0.154 1.00 0.26 H new ATOM 0 HE21 GLN A 80 -13.121 4.272 -0.926 1.00 0.63 H new ATOM 0 HE22 GLN A 80 -12.465 5.527 0.130 1.00 0.63 H new ATOM 865 N HIS A 81 -8.906 -1.027 1.331 1.00 0.26 N ATOM 866 CA HIS A 81 -7.714 -1.685 1.897 1.00 0.27 C ATOM 867 C HIS A 81 -7.389 -3.029 1.226 1.00 0.23 C ATOM 868 O HIS A 81 -6.240 -3.256 0.847 1.00 0.23 O ATOM 869 CB HIS A 81 -7.921 -1.909 3.401 1.00 0.30 C ATOM 870 CG HIS A 81 -7.850 -0.682 4.268 1.00 0.37 C ATOM 871 ND1 HIS A 81 -8.488 -0.535 5.476 1.00 0.44 N ATOM 872 CD2 HIS A 81 -7.060 0.422 4.092 1.00 0.43 C ATOM 873 CE1 HIS A 81 -8.111 0.635 6.012 1.00 0.53 C ATOM 874 NE2 HIS A 81 -7.223 1.247 5.209 1.00 0.53 N ATOM 0 H HIS A 81 -9.605 -0.789 2.035 1.00 0.26 H new ATOM 0 HA HIS A 81 -6.869 -1.022 1.713 1.00 0.27 H new ATOM 0 HB2 HIS A 81 -8.894 -2.377 3.548 1.00 0.30 H new ATOM 0 HB3 HIS A 81 -7.171 -2.619 3.749 1.00 0.30 H new ATOM 0 HD2 HIS A 81 -6.424 0.620 3.242 1.00 0.43 H new ATOM 0 HE1 HIS A 81 -8.469 1.028 6.952 1.00 0.53 H new ATOM 0 HE2 HIS A 81 -6.759 2.139 5.381 1.00 0.53 H new ATOM 882 N GLN A 82 -8.387 -3.895 1.032 1.00 0.23 N ATOM 883 CA GLN A 82 -8.291 -5.200 0.371 1.00 0.25 C ATOM 884 C GLN A 82 -7.534 -5.146 -0.970 1.00 0.24 C ATOM 885 O GLN A 82 -6.711 -6.019 -1.238 1.00 0.33 O ATOM 886 CB GLN A 82 -9.730 -5.711 0.179 1.00 0.36 C ATOM 887 CG GLN A 82 -9.844 -7.010 -0.633 1.00 0.40 C ATOM 888 CD GLN A 82 -9.194 -8.226 0.018 1.00 0.84 C ATOM 889 OE1 GLN A 82 -9.109 -8.361 1.233 1.00 1.36 O ATOM 890 NE2 GLN A 82 -8.711 -9.158 -0.768 1.00 0.90 N ATOM 0 H GLN A 82 -9.335 -3.694 1.349 1.00 0.23 H new ATOM 0 HA GLN A 82 -7.708 -5.879 0.994 1.00 0.25 H new ATOM 0 HB2 GLN A 82 -10.179 -5.870 1.159 1.00 0.36 H new ATOM 0 HB3 GLN A 82 -10.314 -4.936 -0.317 1.00 0.36 H new ATOM 0 HG2 GLN A 82 -10.899 -7.226 -0.802 1.00 0.40 H new ATOM 0 HG3 GLN A 82 -9.390 -6.852 -1.611 1.00 0.40 H new ATOM 0 HE21 GLN A 82 -8.777 -9.056 -1.781 1.00 0.90 H new ATOM 0 HE22 GLN A 82 -8.270 -9.985 -0.367 1.00 0.90 H new ATOM 899 N MET A 83 -7.760 -4.106 -1.780 1.00 0.20 N ATOM 900 CA MET A 83 -7.124 -3.920 -3.093 1.00 0.21 C ATOM 901 C MET A 83 -5.616 -3.674 -2.960 1.00 0.23 C ATOM 902 O MET A 83 -4.800 -4.247 -3.684 1.00 0.28 O ATOM 903 CB MET A 83 -7.780 -2.723 -3.807 1.00 0.19 C ATOM 904 CG MET A 83 -9.298 -2.891 -3.934 1.00 0.20 C ATOM 905 SD MET A 83 -10.263 -1.506 -4.600 1.00 0.96 S ATOM 906 CE MET A 83 -9.450 -1.226 -6.189 1.00 0.48 C ATOM 0 H MET A 83 -8.404 -3.353 -1.538 1.00 0.20 H new ATOM 0 HA MET A 83 -7.265 -4.832 -3.673 1.00 0.21 H new ATOM 0 HB2 MET A 83 -7.561 -1.808 -3.256 1.00 0.19 H new ATOM 0 HB3 MET A 83 -7.344 -2.609 -4.799 1.00 0.19 H new ATOM 0 HG2 MET A 83 -9.485 -3.760 -4.565 1.00 0.20 H new ATOM 0 HG3 MET A 83 -9.691 -3.125 -2.944 1.00 0.20 H new ATOM 0 HE1 MET A 83 -10.023 -0.502 -6.768 1.00 0.48 H new ATOM 0 HE2 MET A 83 -8.444 -0.842 -6.020 1.00 0.48 H new ATOM 0 HE3 MET A 83 -9.392 -2.166 -6.739 1.00 0.48 H new ATOM 916 N VAL A 84 -5.262 -2.815 -2.000 1.00 0.21 N ATOM 917 CA VAL A 84 -3.881 -2.424 -1.645 1.00 0.21 C ATOM 918 C VAL A 84 -3.131 -3.592 -0.990 1.00 0.23 C ATOM 919 O VAL A 84 -1.930 -3.736 -1.178 1.00 0.27 O ATOM 920 CB VAL A 84 -3.880 -1.213 -0.680 1.00 0.20 C ATOM 921 CG1 VAL A 84 -2.534 -0.485 -0.631 1.00 0.20 C ATOM 922 CG2 VAL A 84 -4.933 -0.157 -1.007 1.00 0.22 C ATOM 0 H VAL A 84 -5.957 -2.348 -1.418 1.00 0.21 H new ATOM 0 HA VAL A 84 -3.374 -2.146 -2.569 1.00 0.21 H new ATOM 0 HB VAL A 84 -4.106 -1.673 0.282 1.00 0.20 H new ATOM 0 HG11 VAL A 84 -2.599 0.353 0.063 1.00 0.20 H new ATOM 0 HG12 VAL A 84 -1.759 -1.175 -0.296 1.00 0.20 H new ATOM 0 HG13 VAL A 84 -2.284 -0.115 -1.625 1.00 0.20 H new ATOM 0 HG21 VAL A 84 -4.867 0.658 -0.286 1.00 0.22 H new ATOM 0 HG22 VAL A 84 -4.759 0.232 -2.010 1.00 0.22 H new ATOM 0 HG23 VAL A 84 -5.925 -0.605 -0.959 1.00 0.22 H new ATOM 932 N ASN A 85 -3.855 -4.458 -0.274 1.00 0.24 N ATOM 933 CA ASN A 85 -3.362 -5.692 0.341 1.00 0.28 C ATOM 934 C ASN A 85 -3.005 -6.723 -0.748 1.00 0.29 C ATOM 935 O ASN A 85 -1.870 -7.191 -0.835 1.00 0.34 O ATOM 936 CB ASN A 85 -4.442 -6.215 1.316 1.00 0.28 C ATOM 937 CG ASN A 85 -4.320 -5.679 2.727 1.00 0.32 C ATOM 938 OD1 ASN A 85 -3.823 -6.324 3.636 1.00 0.50 O ATOM 939 ND2 ASN A 85 -4.831 -4.497 2.955 1.00 0.28 N ATOM 0 H ASN A 85 -4.849 -4.309 -0.100 1.00 0.24 H new ATOM 0 HA ASN A 85 -2.448 -5.505 0.905 1.00 0.28 H new ATOM 0 HB2 ASN A 85 -5.425 -5.954 0.924 1.00 0.28 H new ATOM 0 HB3 ASN A 85 -4.390 -7.303 1.348 1.00 0.28 H new ATOM 0 HD21 ASN A 85 -4.816 -4.108 3.898 1.00 0.28 H new ATOM 0 HD22 ASN A 85 -5.245 -3.964 2.190 1.00 0.28 H new ATOM 946 N GLN A 86 -3.931 -7.003 -1.671 1.00 0.30 N ATOM 947 CA GLN A 86 -3.730 -7.937 -2.787 1.00 0.35 C ATOM 948 C GLN A 86 -2.517 -7.539 -3.659 1.00 0.26 C ATOM 949 O GLN A 86 -1.875 -8.402 -4.260 1.00 0.33 O ATOM 950 CB GLN A 86 -5.005 -7.916 -3.667 1.00 0.51 C ATOM 951 CG GLN A 86 -5.806 -9.219 -3.841 1.00 0.87 C ATOM 952 CD GLN A 86 -5.035 -10.469 -4.262 1.00 1.18 C ATOM 953 OE1 GLN A 86 -5.308 -11.557 -3.771 1.00 2.19 O ATOM 954 NE2 GLN A 86 -4.094 -10.402 -5.179 1.00 2.07 N ATOM 0 H GLN A 86 -4.859 -6.580 -1.664 1.00 0.30 H new ATOM 0 HA GLN A 86 -3.538 -8.930 -2.379 1.00 0.35 H new ATOM 0 HB2 GLN A 86 -5.680 -7.166 -3.253 1.00 0.51 H new ATOM 0 HB3 GLN A 86 -4.716 -7.571 -4.660 1.00 0.51 H new ATOM 0 HG2 GLN A 86 -6.307 -9.435 -2.897 1.00 0.87 H new ATOM 0 HG3 GLN A 86 -6.585 -9.039 -4.582 1.00 0.87 H new ATOM 0 HE21 GLN A 86 -3.854 -9.504 -5.599 1.00 2.07 H new ATOM 0 HE22 GLN A 86 -3.605 -11.248 -5.470 1.00 2.07 H new ATOM 963 N ALA A 87 -2.182 -6.243 -3.723 1.00 0.22 N ATOM 964 CA ALA A 87 -1.159 -5.690 -4.608 1.00 0.22 C ATOM 965 C ALA A 87 0.246 -6.219 -4.299 1.00 0.24 C ATOM 966 O ALA A 87 1.032 -6.430 -5.221 1.00 0.37 O ATOM 967 CB ALA A 87 -1.200 -4.161 -4.498 1.00 0.26 C ATOM 0 H ALA A 87 -2.630 -5.534 -3.142 1.00 0.22 H new ATOM 0 HA ALA A 87 -1.379 -6.007 -5.627 1.00 0.22 H new ATOM 0 HB1 ALA A 87 -0.443 -3.729 -5.152 1.00 0.26 H new ATOM 0 HB2 ALA A 87 -2.185 -3.801 -4.796 1.00 0.26 H new ATOM 0 HB3 ALA A 87 -1.002 -3.865 -3.468 1.00 0.26 H new ATOM 973 N LEU A 88 0.543 -6.482 -3.025 1.00 0.20 N ATOM 974 CA LEU A 88 1.833 -7.035 -2.593 1.00 0.24 C ATOM 975 C LEU A 88 1.732 -8.347 -1.826 1.00 0.28 C ATOM 976 O LEU A 88 2.758 -8.995 -1.641 1.00 0.44 O ATOM 977 CB LEU A 88 2.661 -5.957 -1.882 1.00 0.28 C ATOM 978 CG LEU A 88 2.357 -5.583 -0.412 1.00 0.34 C ATOM 979 CD1 LEU A 88 0.883 -5.368 -0.088 1.00 0.36 C ATOM 980 CD2 LEU A 88 2.955 -6.583 0.572 1.00 0.38 C ATOM 0 H LEU A 88 -0.108 -6.317 -2.257 1.00 0.20 H new ATOM 0 HA LEU A 88 2.375 -7.326 -3.493 1.00 0.24 H new ATOM 0 HB2 LEU A 88 3.704 -6.270 -1.926 1.00 0.28 H new ATOM 0 HB3 LEU A 88 2.577 -5.044 -2.471 1.00 0.28 H new ATOM 0 HG LEU A 88 2.842 -4.614 -0.294 1.00 0.34 H new ATOM 0 HD11 LEU A 88 0.776 -5.110 0.966 1.00 0.36 H new ATOM 0 HD12 LEU A 88 0.490 -4.557 -0.702 1.00 0.36 H new ATOM 0 HD13 LEU A 88 0.328 -6.282 -0.296 1.00 0.36 H new ATOM 0 HD21 LEU A 88 2.715 -6.279 1.591 1.00 0.38 H new ATOM 0 HD22 LEU A 88 2.540 -7.573 0.382 1.00 0.38 H new ATOM 0 HD23 LEU A 88 4.037 -6.613 0.447 1.00 0.38 H new ATOM 992 N LYS A 89 0.524 -8.800 -1.470 1.00 0.25 N ATOM 993 CA LYS A 89 0.285 -10.072 -0.789 1.00 0.32 C ATOM 994 C LYS A 89 1.051 -11.222 -1.425 1.00 0.44 C ATOM 995 O LYS A 89 1.630 -12.071 -0.752 1.00 0.53 O ATOM 996 CB LYS A 89 -1.225 -10.363 -0.850 1.00 0.35 C ATOM 997 CG LYS A 89 -1.503 -11.789 -0.361 1.00 0.42 C ATOM 998 CD LYS A 89 -2.965 -12.048 0.000 1.00 0.64 C ATOM 999 CE LYS A 89 -3.894 -11.760 -1.176 1.00 2.19 C ATOM 1000 NZ LYS A 89 -5.245 -12.297 -0.928 1.00 2.53 N ATOM 0 H LYS A 89 -0.333 -8.278 -1.653 1.00 0.25 H new ATOM 0 HA LYS A 89 0.635 -9.988 0.240 1.00 0.32 H new ATOM 0 HB2 LYS A 89 -1.767 -9.646 -0.234 1.00 0.35 H new ATOM 0 HB3 LYS A 89 -1.586 -10.243 -1.871 1.00 0.35 H new ATOM 0 HG2 LYS A 89 -1.200 -12.493 -1.136 1.00 0.42 H new ATOM 0 HG3 LYS A 89 -0.883 -11.990 0.512 1.00 0.42 H new ATOM 0 HD2 LYS A 89 -3.085 -13.085 0.313 1.00 0.64 H new ATOM 0 HD3 LYS A 89 -3.247 -11.424 0.848 1.00 0.64 H new ATOM 0 HE2 LYS A 89 -3.952 -10.684 -1.343 1.00 2.19 H new ATOM 0 HE3 LYS A 89 -3.484 -12.202 -2.084 1.00 2.19 H new ATOM 0 HZ1 LYS A 89 -5.801 -12.256 -1.806 1.00 2.53 H new ATOM 0 HZ2 LYS A 89 -5.173 -13.284 -0.610 1.00 2.53 H new ATOM 0 HZ3 LYS A 89 -5.715 -11.730 -0.194 1.00 2.53 H new ATOM 1014 N GLU A 90 1.038 -11.261 -2.750 1.00 0.57 N ATOM 1015 CA GLU A 90 1.517 -12.401 -3.493 1.00 0.84 C ATOM 1016 C GLU A 90 3.061 -12.440 -3.565 1.00 0.93 C ATOM 1017 O GLU A 90 3.662 -13.401 -4.051 1.00 1.23 O ATOM 1018 CB GLU A 90 0.851 -12.318 -4.862 1.00 0.97 C ATOM 1019 CG GLU A 90 -0.576 -12.879 -4.845 1.00 1.19 C ATOM 1020 CD GLU A 90 -1.302 -12.730 -6.189 1.00 1.48 C ATOM 1021 OE1 GLU A 90 -0.647 -12.625 -7.258 1.00 1.86 O ATOM 1022 OE2 GLU A 90 -2.557 -12.699 -6.169 1.00 2.38 O ATOM 0 H GLU A 90 0.693 -10.499 -3.334 1.00 0.57 H new ATOM 0 HA GLU A 90 1.254 -13.338 -3.002 1.00 0.84 H new ATOM 0 HB2 GLU A 90 0.828 -11.279 -5.191 1.00 0.97 H new ATOM 0 HB3 GLU A 90 1.448 -12.869 -5.589 1.00 0.97 H new ATOM 0 HG2 GLU A 90 -0.541 -13.934 -4.574 1.00 1.19 H new ATOM 0 HG3 GLU A 90 -1.150 -12.370 -4.071 1.00 1.19 H new ATOM 1029 N GLU A 91 3.694 -11.399 -3.020 1.00 0.77 N ATOM 1030 CA GLU A 91 5.113 -11.086 -2.978 1.00 0.89 C ATOM 1031 C GLU A 91 5.664 -11.190 -1.540 1.00 0.89 C ATOM 1032 O GLU A 91 6.712 -11.802 -1.309 1.00 1.00 O ATOM 1033 CB GLU A 91 5.183 -9.640 -3.507 1.00 0.93 C ATOM 1034 CG GLU A 91 6.501 -9.199 -4.099 1.00 0.53 C ATOM 1035 CD GLU A 91 6.978 -10.111 -5.237 1.00 1.26 C ATOM 1036 OE1 GLU A 91 8.207 -10.348 -5.336 1.00 1.94 O ATOM 1037 OE2 GLU A 91 6.131 -10.621 -6.013 1.00 2.26 O ATOM 0 H GLU A 91 3.156 -10.675 -2.544 1.00 0.77 H new ATOM 0 HA GLU A 91 5.717 -11.776 -3.567 1.00 0.89 H new ATOM 0 HB2 GLU A 91 4.411 -9.517 -4.266 1.00 0.93 H new ATOM 0 HB3 GLU A 91 4.935 -8.965 -2.688 1.00 0.93 H new ATOM 0 HG2 GLU A 91 6.403 -8.180 -4.473 1.00 0.53 H new ATOM 0 HG3 GLU A 91 7.258 -9.179 -3.315 1.00 0.53 H new ATOM 1044 N ILE A 92 4.920 -10.620 -0.581 1.00 0.86 N ATOM 1045 CA ILE A 92 5.141 -10.600 0.872 1.00 0.88 C ATOM 1046 C ILE A 92 3.758 -10.664 1.546 1.00 0.78 C ATOM 1047 O ILE A 92 2.919 -9.806 1.283 1.00 0.93 O ATOM 1048 CB ILE A 92 5.865 -9.309 1.310 1.00 0.94 C ATOM 1049 CG1 ILE A 92 7.161 -9.091 0.501 1.00 1.15 C ATOM 1050 CG2 ILE A 92 6.130 -9.363 2.827 1.00 0.99 C ATOM 1051 CD1 ILE A 92 7.927 -7.839 0.905 1.00 1.12 C ATOM 0 H ILE A 92 4.069 -10.114 -0.826 1.00 0.86 H new ATOM 0 HA ILE A 92 5.767 -11.444 1.161 1.00 0.88 H new ATOM 0 HB ILE A 92 5.227 -8.450 1.102 1.00 0.94 H new ATOM 0 HG12 ILE A 92 7.808 -9.959 0.626 1.00 1.15 H new ATOM 0 HG13 ILE A 92 6.912 -9.029 -0.558 1.00 1.15 H new ATOM 0 HG21 ILE A 92 6.641 -8.453 3.140 1.00 0.99 H new ATOM 0 HG22 ILE A 92 5.182 -9.448 3.359 1.00 0.99 H new ATOM 0 HG23 ILE A 92 6.754 -10.227 3.057 1.00 0.99 H new ATOM 0 HD11 ILE A 92 8.826 -7.750 0.295 1.00 1.12 H new ATOM 0 HD12 ILE A 92 7.297 -6.962 0.753 1.00 1.12 H new ATOM 0 HD13 ILE A 92 8.207 -7.907 1.956 1.00 1.12 H new ATOM 1063 N LYS A 93 3.487 -11.619 2.442 1.00 0.60 N ATOM 1064 CA LYS A 93 2.134 -11.790 3.016 1.00 0.53 C ATOM 1065 C LYS A 93 1.906 -11.110 4.377 1.00 0.57 C ATOM 1066 O LYS A 93 0.766 -11.080 4.837 1.00 0.56 O ATOM 1067 CB LYS A 93 1.778 -13.276 3.122 1.00 0.62 C ATOM 1068 CG LYS A 93 1.651 -13.999 1.776 1.00 1.84 C ATOM 1069 CD LYS A 93 1.283 -15.484 1.904 1.00 1.94 C ATOM 1070 CE LYS A 93 -0.142 -15.675 2.440 1.00 2.69 C ATOM 1071 NZ LYS A 93 -0.563 -17.091 2.367 1.00 3.40 N ATOM 0 H LYS A 93 4.177 -12.285 2.788 1.00 0.60 H new ATOM 0 HA LYS A 93 1.473 -11.279 2.315 1.00 0.53 H new ATOM 0 HB2 LYS A 93 2.540 -13.777 3.718 1.00 0.62 H new ATOM 0 HB3 LYS A 93 0.836 -13.373 3.662 1.00 0.62 H new ATOM 0 HG2 LYS A 93 0.893 -13.497 1.174 1.00 1.84 H new ATOM 0 HG3 LYS A 93 2.595 -13.913 1.237 1.00 1.84 H new ATOM 0 HD2 LYS A 93 1.372 -15.966 0.930 1.00 1.94 H new ATOM 0 HD3 LYS A 93 1.991 -15.978 2.570 1.00 1.94 H new ATOM 0 HE2 LYS A 93 -0.192 -15.332 3.473 1.00 2.69 H new ATOM 0 HE3 LYS A 93 -0.834 -15.059 1.866 1.00 2.69 H new ATOM 0 HZ1 LYS A 93 -1.530 -17.185 2.737 1.00 3.40 H new ATOM 0 HZ2 LYS A 93 -0.538 -17.410 1.377 1.00 3.40 H new ATOM 0 HZ3 LYS A 93 0.083 -17.675 2.935 1.00 3.40 H new ATOM 1085 N GLU A 94 2.941 -10.612 5.063 1.00 0.67 N ATOM 1086 CA GLU A 94 2.912 -10.275 6.510 1.00 0.69 C ATOM 1087 C GLU A 94 2.197 -8.952 6.896 1.00 0.64 C ATOM 1088 O GLU A 94 2.664 -8.173 7.733 1.00 0.73 O ATOM 1089 CB GLU A 94 4.302 -10.472 7.154 1.00 0.91 C ATOM 1090 CG GLU A 94 5.424 -9.537 6.673 1.00 2.35 C ATOM 1091 CD GLU A 94 6.821 -9.951 7.175 1.00 3.21 C ATOM 1092 OE1 GLU A 94 6.947 -10.708 8.172 1.00 3.42 O ATOM 1093 OE2 GLU A 94 7.828 -9.524 6.556 1.00 4.64 O ATOM 0 H GLU A 94 3.845 -10.424 4.629 1.00 0.67 H new ATOM 0 HA GLU A 94 2.240 -11.004 6.962 1.00 0.69 H new ATOM 0 HB2 GLU A 94 4.198 -10.352 8.232 1.00 0.91 H new ATOM 0 HB3 GLU A 94 4.617 -11.500 6.977 1.00 0.91 H new ATOM 0 HG2 GLU A 94 5.429 -9.517 5.583 1.00 2.35 H new ATOM 0 HG3 GLU A 94 5.211 -8.522 7.009 1.00 2.35 H new ATOM 1100 N MET A 95 1.033 -8.695 6.290 1.00 0.63 N ATOM 1101 CA MET A 95 0.301 -7.417 6.298 1.00 0.71 C ATOM 1102 C MET A 95 -0.360 -7.029 7.630 1.00 0.64 C ATOM 1103 O MET A 95 -0.830 -5.900 7.766 1.00 0.82 O ATOM 1104 CB MET A 95 -0.693 -7.384 5.127 1.00 0.87 C ATOM 1105 CG MET A 95 0.042 -7.426 3.777 1.00 1.16 C ATOM 1106 SD MET A 95 -1.035 -7.693 2.352 1.00 1.34 S ATOM 1107 CE MET A 95 -1.439 -9.439 2.603 1.00 1.53 C ATOM 0 H MET A 95 0.547 -9.411 5.750 1.00 0.63 H new ATOM 0 HA MET A 95 1.057 -6.643 6.169 1.00 0.71 H new ATOM 0 HB2 MET A 95 -1.375 -8.231 5.200 1.00 0.87 H new ATOM 0 HB3 MET A 95 -1.300 -6.481 5.186 1.00 0.87 H new ATOM 0 HG2 MET A 95 0.580 -6.488 3.640 1.00 1.16 H new ATOM 0 HG3 MET A 95 0.788 -8.220 3.807 1.00 1.16 H new ATOM 0 HE1 MET A 95 -2.502 -9.596 2.420 1.00 1.53 H new ATOM 0 HE2 MET A 95 -0.858 -10.050 1.913 1.00 1.53 H new ATOM 0 HE3 MET A 95 -1.201 -9.724 3.628 1.00 1.53 H new ATOM 1117 N HIS A 96 -0.261 -7.868 8.662 1.00 0.51 N ATOM 1118 CA HIS A 96 -0.439 -7.458 10.062 1.00 0.51 C ATOM 1119 C HIS A 96 0.576 -6.382 10.507 1.00 0.40 C ATOM 1120 O HIS A 96 0.316 -5.614 11.439 1.00 0.55 O ATOM 1121 CB HIS A 96 -0.402 -8.707 10.963 1.00 0.71 C ATOM 1122 CG HIS A 96 0.627 -9.747 10.576 1.00 1.90 C ATOM 1123 ND1 HIS A 96 0.410 -10.808 9.726 1.00 3.87 N ATOM 1124 CD2 HIS A 96 1.927 -9.837 10.998 1.00 1.99 C ATOM 1125 CE1 HIS A 96 1.536 -11.531 9.652 1.00 4.84 C ATOM 1126 NE2 HIS A 96 2.501 -10.966 10.394 1.00 3.72 N ATOM 0 H HIS A 96 -0.053 -8.861 8.552 1.00 0.51 H new ATOM 0 HA HIS A 96 -1.414 -6.980 10.159 1.00 0.51 H new ATOM 0 HB2 HIS A 96 -0.209 -8.391 11.988 1.00 0.71 H new ATOM 0 HB3 HIS A 96 -1.388 -9.172 10.953 1.00 0.71 H new ATOM 0 HD2 HIS A 96 2.423 -9.158 11.676 1.00 1.99 H new ATOM 0 HE1 HIS A 96 1.650 -12.438 9.078 1.00 4.84 H new ATOM 0 HE2 HIS A 96 3.462 -11.293 10.498 1.00 3.72 H new ATOM 1134 N GLY A 97 1.696 -6.257 9.792 1.00 0.35 N ATOM 1135 CA GLY A 97 2.673 -5.171 9.925 1.00 0.39 C ATOM 1136 C GLY A 97 2.386 -3.927 9.074 1.00 0.44 C ATOM 1137 O GLY A 97 3.034 -2.897 9.248 1.00 0.60 O ATOM 0 H GLY A 97 1.959 -6.935 9.077 1.00 0.35 H new ATOM 0 HA2 GLY A 97 2.720 -4.872 10.972 1.00 0.39 H new ATOM 0 HA3 GLY A 97 3.658 -5.555 9.658 1.00 0.39 H new ATOM 1141 N LEU A 98 1.466 -4.015 8.113 1.00 0.42 N ATOM 1142 CA LEU A 98 1.275 -2.989 7.087 1.00 0.51 C ATOM 1143 C LEU A 98 0.097 -2.067 7.402 1.00 0.60 C ATOM 1144 O LEU A 98 -1.064 -2.474 7.450 1.00 0.98 O ATOM 1145 CB LEU A 98 1.257 -3.595 5.681 1.00 0.69 C ATOM 1146 CG LEU A 98 2.707 -3.834 5.210 1.00 0.79 C ATOM 1147 CD1 LEU A 98 3.332 -5.148 5.652 1.00 1.72 C ATOM 1148 CD2 LEU A 98 2.776 -3.745 3.704 1.00 1.17 C ATOM 0 H LEU A 98 0.828 -4.806 8.024 1.00 0.42 H new ATOM 0 HA LEU A 98 2.144 -2.331 7.102 1.00 0.51 H new ATOM 0 HB2 LEU A 98 0.704 -4.534 5.684 1.00 0.69 H new ATOM 0 HB3 LEU A 98 0.744 -2.926 4.991 1.00 0.69 H new ATOM 0 HG LEU A 98 3.289 -3.050 5.694 1.00 0.79 H new ATOM 0 HD11 LEU A 98 4.350 -5.214 5.267 1.00 1.72 H new ATOM 0 HD12 LEU A 98 3.352 -5.193 6.741 1.00 1.72 H new ATOM 0 HD13 LEU A 98 2.743 -5.979 5.265 1.00 1.72 H new ATOM 0 HD21 LEU A 98 3.802 -3.914 3.376 1.00 1.17 H new ATOM 0 HD22 LEU A 98 2.125 -4.501 3.265 1.00 1.17 H new ATOM 0 HD23 LEU A 98 2.451 -2.755 3.383 1.00 1.17 H new ATOM 1160 N ARG A 99 0.440 -0.798 7.600 1.00 0.43 N ATOM 1161 CA ARG A 99 -0.450 0.292 8.010 1.00 0.43 C ATOM 1162 C ARG A 99 -0.888 1.098 6.790 1.00 0.39 C ATOM 1163 O ARG A 99 -0.094 1.862 6.241 1.00 0.41 O ATOM 1164 CB ARG A 99 0.269 1.125 9.072 1.00 0.42 C ATOM 1165 CG ARG A 99 -0.789 1.786 9.955 1.00 0.58 C ATOM 1166 CD ARG A 99 -0.156 2.650 11.031 1.00 0.75 C ATOM 1167 NE ARG A 99 0.662 1.865 11.969 1.00 2.49 N ATOM 1168 CZ ARG A 99 1.214 2.295 13.084 1.00 3.11 C ATOM 1169 NH1 ARG A 99 1.154 3.528 13.487 1.00 2.42 N ATOM 1170 NH2 ARG A 99 1.858 1.456 13.835 1.00 4.88 N ATOM 0 H ARG A 99 1.401 -0.481 7.472 1.00 0.43 H new ATOM 0 HA ARG A 99 -1.368 -0.090 8.457 1.00 0.43 H new ATOM 0 HB2 ARG A 99 0.924 0.493 9.672 1.00 0.42 H new ATOM 0 HB3 ARG A 99 0.898 1.881 8.601 1.00 0.42 H new ATOM 0 HG2 ARG A 99 -1.449 2.396 9.339 1.00 0.58 H new ATOM 0 HG3 ARG A 99 -1.407 1.018 10.420 1.00 0.58 H new ATOM 0 HD2 ARG A 99 0.465 3.413 10.562 1.00 0.75 H new ATOM 0 HD3 ARG A 99 -0.939 3.170 11.583 1.00 0.75 H new ATOM 0 HE ARG A 99 0.818 0.886 11.730 1.00 2.49 H new ATOM 0 HH11 ARG A 99 0.658 4.223 12.929 1.00 2.42 H new ATOM 0 HH12 ARG A 99 1.602 3.801 14.362 1.00 2.42 H new ATOM 0 HH21 ARG A 99 1.932 0.477 13.559 1.00 4.88 H new ATOM 0 HH22 ARG A 99 2.291 1.775 14.702 1.00 4.88 H new ATOM 1184 N ILE A 100 -2.125 0.886 6.342 1.00 0.33 N ATOM 1185 CA ILE A 100 -2.645 1.430 5.078 1.00 0.24 C ATOM 1186 C ILE A 100 -3.664 2.538 5.285 1.00 0.23 C ATOM 1187 O ILE A 100 -4.448 2.575 6.239 1.00 0.34 O ATOM 1188 CB ILE A 100 -3.153 0.325 4.106 1.00 0.23 C ATOM 1189 CG1 ILE A 100 -2.295 -0.958 4.172 1.00 0.34 C ATOM 1190 CG2 ILE A 100 -3.255 0.853 2.660 1.00 0.31 C ATOM 1191 CD1 ILE A 100 -2.677 -2.031 3.150 1.00 0.39 C ATOM 0 H ILE A 100 -2.808 0.324 6.851 1.00 0.33 H new ATOM 0 HA ILE A 100 -1.791 1.895 4.585 1.00 0.24 H new ATOM 0 HB ILE A 100 -4.155 0.053 4.438 1.00 0.23 H new ATOM 0 HG12 ILE A 100 -1.249 -0.689 4.023 1.00 0.34 H new ATOM 0 HG13 ILE A 100 -2.375 -1.382 5.173 1.00 0.34 H new ATOM 0 HG21 ILE A 100 -3.612 0.057 2.006 1.00 0.31 H new ATOM 0 HG22 ILE A 100 -3.952 1.690 2.627 1.00 0.31 H new ATOM 0 HG23 ILE A 100 -2.273 1.185 2.324 1.00 0.31 H new ATOM 0 HD11 ILE A 100 -2.024 -2.895 3.268 1.00 0.39 H new ATOM 0 HD12 ILE A 100 -3.712 -2.334 3.310 1.00 0.39 H new ATOM 0 HD13 ILE A 100 -2.568 -1.629 2.143 1.00 0.39 H new ATOM 1203 N PHE A 101 -3.570 3.455 4.333 1.00 0.21 N ATOM 1204 CA PHE A 101 -4.235 4.727 4.251 1.00 0.21 C ATOM 1205 C PHE A 101 -4.669 4.938 2.791 1.00 0.20 C ATOM 1206 O PHE A 101 -3.845 4.892 1.878 1.00 0.33 O ATOM 1207 CB PHE A 101 -3.175 5.728 4.714 1.00 0.29 C ATOM 1208 CG PHE A 101 -2.771 5.590 6.166 1.00 0.38 C ATOM 1209 CD1 PHE A 101 -1.570 4.937 6.488 1.00 1.89 C ATOM 1210 CD2 PHE A 101 -3.618 6.049 7.192 1.00 1.72 C ATOM 1211 CE1 PHE A 101 -1.221 4.719 7.827 1.00 1.95 C ATOM 1212 CE2 PHE A 101 -3.263 5.839 8.537 1.00 1.82 C ATOM 1213 CZ PHE A 101 -2.069 5.168 8.855 1.00 0.87 C ATOM 0 H PHE A 101 -2.965 3.302 3.526 1.00 0.21 H new ATOM 0 HA PHE A 101 -5.135 4.823 4.859 1.00 0.21 H new ATOM 0 HB2 PHE A 101 -2.288 5.612 4.091 1.00 0.29 H new ATOM 0 HB3 PHE A 101 -3.551 6.738 4.549 1.00 0.29 H new ATOM 0 HD1 PHE A 101 -0.913 4.601 5.700 1.00 1.89 H new ATOM 0 HD2 PHE A 101 -4.537 6.561 6.948 1.00 1.72 H new ATOM 0 HE1 PHE A 101 -0.302 4.207 8.070 1.00 1.95 H new ATOM 0 HE2 PHE A 101 -3.909 6.194 9.327 1.00 1.82 H new ATOM 0 HZ PHE A 101 -1.803 4.998 9.888 1.00 0.87 H new ATOM 1223 N THR A 102 -5.966 5.110 2.555 1.00 0.18 N ATOM 1224 CA THR A 102 -6.597 5.279 1.232 1.00 0.17 C ATOM 1225 C THR A 102 -7.575 6.433 1.268 1.00 0.21 C ATOM 1226 O THR A 102 -8.160 6.755 2.306 1.00 0.27 O ATOM 1227 CB THR A 102 -7.370 4.019 0.799 1.00 0.18 C ATOM 1228 OG1 THR A 102 -8.221 3.554 1.825 1.00 0.21 O ATOM 1229 CG2 THR A 102 -6.440 2.865 0.442 1.00 0.22 C ATOM 0 H THR A 102 -6.647 5.138 3.313 1.00 0.18 H new ATOM 0 HA THR A 102 -5.794 5.468 0.520 1.00 0.17 H new ATOM 0 HB THR A 102 -7.945 4.322 -0.076 1.00 0.18 H new ATOM 0 HG1 THR A 102 -9.142 3.516 1.494 1.00 0.21 H new ATOM 0 HG21 THR A 102 -7.032 2.000 0.143 1.00 0.22 H new ATOM 0 HG22 THR A 102 -5.791 3.162 -0.381 1.00 0.22 H new ATOM 0 HG23 THR A 102 -5.832 2.607 1.309 1.00 0.22 H new ATOM 1237 N SER A 103 -7.757 7.046 0.110 1.00 0.27 N ATOM 1238 CA SER A 103 -8.742 8.092 -0.112 1.00 0.31 C ATOM 1239 C SER A 103 -9.101 8.207 -1.592 1.00 0.32 C ATOM 1240 O SER A 103 -8.577 7.467 -2.430 1.00 0.27 O ATOM 1241 CB SER A 103 -8.229 9.429 0.435 1.00 0.36 C ATOM 1242 OG SER A 103 -6.893 9.715 0.069 1.00 0.64 O ATOM 0 H SER A 103 -7.210 6.825 -0.722 1.00 0.27 H new ATOM 0 HA SER A 103 -9.652 7.825 0.426 1.00 0.31 H new ATOM 0 HB2 SER A 103 -8.875 10.231 0.076 1.00 0.36 H new ATOM 0 HB3 SER A 103 -8.305 9.421 1.522 1.00 0.36 H new ATOM 0 HG SER A 103 -6.843 10.620 -0.304 1.00 0.64 H new ATOM 1248 N VAL A 104 -10.006 9.121 -1.929 1.00 0.43 N ATOM 1249 CA VAL A 104 -10.480 9.303 -3.309 1.00 0.41 C ATOM 1250 C VAL A 104 -10.761 10.769 -3.663 1.00 0.43 C ATOM 1251 O VAL A 104 -11.426 11.474 -2.893 1.00 0.51 O ATOM 1252 CB VAL A 104 -11.687 8.379 -3.567 1.00 0.43 C ATOM 1253 CG1 VAL A 104 -12.869 8.566 -2.627 1.00 0.48 C ATOM 1254 CG2 VAL A 104 -12.219 8.492 -4.987 1.00 0.44 C ATOM 0 H VAL A 104 -10.435 9.759 -1.258 1.00 0.43 H new ATOM 0 HA VAL A 104 -9.675 9.012 -3.984 1.00 0.41 H new ATOM 0 HB VAL A 104 -11.261 7.393 -3.383 1.00 0.43 H new ATOM 0 HG11 VAL A 104 -13.662 7.868 -2.896 1.00 0.48 H new ATOM 0 HG12 VAL A 104 -12.552 8.377 -1.601 1.00 0.48 H new ATOM 0 HG13 VAL A 104 -13.241 9.587 -2.709 1.00 0.48 H new ATOM 0 HG21 VAL A 104 -13.068 7.820 -5.112 1.00 0.44 H new ATOM 0 HG22 VAL A 104 -12.537 9.517 -5.176 1.00 0.44 H new ATOM 0 HG23 VAL A 104 -11.434 8.220 -5.692 1.00 0.44 H new ATOM 1264 N PRO A 105 -10.289 11.244 -4.837 1.00 0.39 N ATOM 1265 CA PRO A 105 -10.620 12.568 -5.341 1.00 0.46 C ATOM 1266 C PRO A 105 -12.073 12.580 -5.829 1.00 0.55 C ATOM 1267 O PRO A 105 -12.445 11.888 -6.787 1.00 0.60 O ATOM 1268 CB PRO A 105 -9.589 12.868 -6.432 1.00 0.53 C ATOM 1269 CG PRO A 105 -9.222 11.486 -6.969 1.00 0.40 C ATOM 1270 CD PRO A 105 -9.411 10.562 -5.779 1.00 0.36 C ATOM 0 HA PRO A 105 -10.568 13.350 -4.583 1.00 0.46 H new ATOM 0 HB2 PRO A 105 -10.005 13.504 -7.213 1.00 0.53 H new ATOM 0 HB3 PRO A 105 -8.718 13.386 -6.029 1.00 0.53 H new ATOM 0 HG2 PRO A 105 -9.864 11.199 -7.802 1.00 0.40 H new ATOM 0 HG3 PRO A 105 -8.195 11.460 -7.334 1.00 0.40 H new ATOM 0 HD2 PRO A 105 -9.847 9.614 -6.094 1.00 0.36 H new ATOM 0 HD3 PRO A 105 -8.452 10.333 -5.314 1.00 0.36 H new