USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 467 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 65 GLN : amide:sc= -0.0664 K(o=-1.1,f=-2.2) USER MOD Set 1.2: A 108 HIS : no HD1:sc= -1.06 K(o=-1.1,f=-2.8!) USER MOD Set 2.1: A 67 CYS SG : rot -158:sc= 0.889 USER MOD Set 2.2: A 76 CYS SG : rot 175:sc= 0.504 USER MOD Set 2.3: A 112 CYS SG : rot -68:sc= 0.879 USER MOD Set 2.4: A 115 HIS : no HE2:sc= 0.0926 K(o=2.4,f=-0.12) USER MOD Single : A 68 CYS SG : rot 180:sc= -0.0596 USER MOD Single : A 82 ASN : amide:sc= -0.878 K(o=-0.88,f=-0.3) USER MOD Single : A 84 SER OG : rot 180:sc= -0.118 USER MOD Single : A 86 SER OG : rot 180:sc= 0 USER MOD Single : A 87 LYS NZ :NH3+ -157:sc= -0.0425 (180deg=-0.452) USER MOD Single : A 90 GLN : amide:sc= -0.248 K(o=-0.25,f=-1.7!) USER MOD Single : A 91 LYS NZ :NH3+ 151:sc= -0.0786 (180deg=-0.459) USER MOD Single : A 92 SER OG : rot 79:sc= 1.25 USER MOD Single : A 94 SER OG : rot 180:sc= 0 USER MOD Single : A 95 GLN : amide:sc= -0.242 X(o=-0.24,f=-0.66) USER MOD Single : A 96 LYS NZ :NH3+ 149:sc= 0.462 (180deg=-0.296) USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 LYS NZ :NH3+ 158:sc= -0.556 (180deg=-1.51!) USER MOD Single : A 104 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.383) USER MOD Single : A 105 SER OG : rot -20:sc= 0.934 USER MOD Single : A 110 TYR OH : rot 180:sc= 0 USER MOD Single : A 114 TYR OH : rot 180:sc= 0 USER MOD Single : A 116 LYS NZ :NH3+ 170:sc= -0.828 (180deg=-0.992) USER MOD Single : A 117 ASN : amide:sc= -0.389 X(o=-0.39,f=-0.033) USER MOD Single : A 120 GLN : amide:sc= -1.25 K(o=-1.2,f=-1.8!) USER MOD Single : A 121 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 45 N GLN A 65 -11.474 -5.136 7.485 1.00 0.00 N ATOM 46 CA GLN A 65 -11.362 -5.399 6.061 1.00 0.00 C ATOM 47 C GLN A 65 -9.964 -5.901 5.730 1.00 0.00 C ATOM 48 O GLN A 65 -9.069 -5.873 6.576 1.00 0.00 O ATOM 49 CB GLN A 65 -11.663 -4.126 5.270 1.00 0.00 C ATOM 50 CG GLN A 65 -12.891 -3.386 5.773 1.00 0.00 C ATOM 51 CD GLN A 65 -14.050 -3.448 4.801 1.00 0.00 C ATOM 52 OE1 GLN A 65 -14.260 -2.530 4.009 1.00 0.00 O ATOM 53 NE2 GLN A 65 -14.804 -4.539 4.848 1.00 0.00 N ATOM 0 HA GLN A 65 -12.085 -6.166 5.786 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -10.800 -3.462 5.321 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -11.806 -4.383 4.220 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -13.200 -3.811 6.728 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -12.632 -2.343 5.957 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -14.593 -5.276 5.521 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -15.594 -4.641 4.211 1.00 0.00 H new ATOM 62 N LEU A 66 -9.775 -6.358 4.502 1.00 0.00 N ATOM 63 CA LEU A 66 -8.478 -6.859 4.082 1.00 0.00 C ATOM 64 C LEU A 66 -7.831 -5.947 3.052 1.00 0.00 C ATOM 65 O LEU A 66 -8.512 -5.211 2.337 1.00 0.00 O ATOM 66 CB LEU A 66 -8.598 -8.274 3.544 1.00 0.00 C ATOM 67 CG LEU A 66 -8.102 -9.334 4.519 1.00 0.00 C ATOM 68 CD1 LEU A 66 -9.203 -9.765 5.468 1.00 0.00 C ATOM 69 CD2 LEU A 66 -7.537 -10.513 3.773 1.00 0.00 C ATOM 0 H LEU A 66 -10.498 -6.392 3.784 1.00 0.00 H new ATOM 0 HA LEU A 66 -7.832 -6.874 4.960 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -9.641 -8.475 3.300 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -8.032 -8.351 2.615 1.00 0.00 H new ATOM 0 HG LEU A 66 -7.305 -8.896 5.120 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -8.819 -10.522 6.151 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -9.550 -8.903 6.039 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -10.034 -10.180 4.897 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -7.187 -11.261 4.485 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -8.311 -10.948 3.141 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -6.703 -10.185 3.152 1.00 0.00 H new ATOM 81 N CYS A 67 -6.508 -5.999 2.994 1.00 0.00 N ATOM 82 CA CYS A 67 -5.734 -5.187 2.064 1.00 0.00 C ATOM 83 C CYS A 67 -6.305 -5.275 0.649 1.00 0.00 C ATOM 84 O CYS A 67 -6.772 -6.332 0.225 1.00 0.00 O ATOM 85 CB CYS A 67 -4.276 -5.649 2.079 1.00 0.00 C ATOM 86 SG CYS A 67 -3.210 -4.797 0.897 1.00 0.00 S ATOM 0 H CYS A 67 -5.941 -6.604 3.589 1.00 0.00 H new ATOM 0 HA CYS A 67 -5.789 -4.145 2.380 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -3.873 -5.506 3.082 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -4.245 -6.719 1.872 1.00 0.00 H new ATOM 0 HG CYS A 67 -2.165 -5.530 0.648 1.00 0.00 H new ATOM 91 N CYS A 68 -6.264 -4.157 -0.080 1.00 0.00 N ATOM 92 CA CYS A 68 -6.783 -4.115 -1.447 1.00 0.00 C ATOM 93 C CYS A 68 -5.652 -4.103 -2.472 1.00 0.00 C ATOM 94 O CYS A 68 -5.769 -3.496 -3.535 1.00 0.00 O ATOM 95 CB CYS A 68 -7.676 -2.889 -1.651 1.00 0.00 C ATOM 96 SG CYS A 68 -6.794 -1.312 -1.599 1.00 0.00 S ATOM 0 H CYS A 68 -5.878 -3.273 0.253 1.00 0.00 H new ATOM 0 HA CYS A 68 -7.376 -5.018 -1.597 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -8.182 -2.978 -2.612 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -8.450 -2.885 -0.883 1.00 0.00 H new ATOM 0 HG CYS A 68 -7.635 -0.338 -1.784 1.00 0.00 H new ATOM 102 N LEU A 69 -4.559 -4.777 -2.141 1.00 0.00 N ATOM 103 CA LEU A 69 -3.409 -4.872 -3.029 1.00 0.00 C ATOM 104 C LEU A 69 -2.991 -6.328 -3.172 1.00 0.00 C ATOM 105 O LEU A 69 -3.167 -7.123 -2.249 1.00 0.00 O ATOM 106 CB LEU A 69 -2.238 -4.050 -2.492 1.00 0.00 C ATOM 107 CG LEU A 69 -2.570 -2.605 -2.119 1.00 0.00 C ATOM 108 CD1 LEU A 69 -1.383 -1.948 -1.432 1.00 0.00 C ATOM 109 CD2 LEU A 69 -2.976 -1.814 -3.354 1.00 0.00 C ATOM 0 H LEU A 69 -4.445 -5.270 -1.255 1.00 0.00 H new ATOM 0 HA LEU A 69 -3.691 -4.474 -4.004 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -1.837 -4.552 -1.612 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -1.447 -4.042 -3.242 1.00 0.00 H new ATOM 0 HG LEU A 69 -3.410 -2.613 -1.425 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -1.636 -0.920 -1.173 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -1.136 -2.500 -0.525 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -0.525 -1.952 -2.105 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.209 -0.788 -3.069 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -2.156 -1.814 -4.072 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -3.855 -2.273 -3.807 1.00 0.00 H new ATOM 121 N ARG A 70 -2.439 -6.678 -4.326 1.00 0.00 N ATOM 122 CA ARG A 70 -2.006 -8.047 -4.568 1.00 0.00 C ATOM 123 C ARG A 70 -0.494 -8.121 -4.740 1.00 0.00 C ATOM 124 O ARG A 70 0.057 -7.585 -5.700 1.00 0.00 O ATOM 125 CB ARG A 70 -2.696 -8.614 -5.810 1.00 0.00 C ATOM 126 CG ARG A 70 -4.209 -8.475 -5.786 1.00 0.00 C ATOM 127 CD ARG A 70 -4.852 -9.172 -6.974 1.00 0.00 C ATOM 128 NE ARG A 70 -4.974 -10.613 -6.765 1.00 0.00 N ATOM 129 CZ ARG A 70 -5.329 -11.468 -7.719 1.00 0.00 C ATOM 130 NH1 ARG A 70 -5.575 -11.032 -8.946 1.00 0.00 N ATOM 131 NH2 ARG A 70 -5.436 -12.761 -7.446 1.00 0.00 N ATOM 0 H ARG A 70 -2.281 -6.038 -5.104 1.00 0.00 H new ATOM 0 HA ARG A 70 -2.285 -8.643 -3.699 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -2.308 -8.107 -6.694 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -2.438 -9.669 -5.908 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -4.599 -8.897 -4.860 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -4.478 -7.419 -5.793 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -5.840 -8.747 -7.152 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -4.258 -8.985 -7.869 1.00 0.00 H new ATOM 0 HE ARG A 70 -4.776 -10.983 -5.836 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -5.492 -10.038 -9.160 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -5.847 -11.690 -9.676 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -5.246 -13.101 -6.503 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -5.708 -13.416 -8.179 1.00 0.00 H new ATOM 145 N GLU A 71 0.173 -8.784 -3.802 1.00 0.00 N ATOM 146 CA GLU A 71 1.619 -8.938 -3.867 1.00 0.00 C ATOM 147 C GLU A 71 1.976 -10.224 -4.600 1.00 0.00 C ATOM 148 O GLU A 71 1.816 -11.321 -4.064 1.00 0.00 O ATOM 149 CB GLU A 71 2.230 -8.943 -2.465 1.00 0.00 C ATOM 150 CG GLU A 71 3.746 -9.051 -2.467 1.00 0.00 C ATOM 151 CD GLU A 71 4.337 -9.036 -1.071 1.00 0.00 C ATOM 152 OE1 GLU A 71 3.637 -8.599 -0.135 1.00 0.00 O ATOM 153 OE2 GLU A 71 5.501 -9.463 -0.915 1.00 0.00 O ATOM 0 H GLU A 71 -0.264 -9.222 -2.991 1.00 0.00 H new ATOM 0 HA GLU A 71 2.030 -8.090 -4.415 1.00 0.00 H new ATOM 0 HB2 GLU A 71 1.939 -8.029 -1.947 1.00 0.00 H new ATOM 0 HB3 GLU A 71 1.815 -9.777 -1.899 1.00 0.00 H new ATOM 0 HG2 GLU A 71 4.040 -9.972 -2.971 1.00 0.00 H new ATOM 0 HG3 GLU A 71 4.164 -8.225 -3.043 1.00 0.00 H new ATOM 160 N ASP A 72 2.451 -10.081 -5.834 1.00 0.00 N ATOM 161 CA ASP A 72 2.821 -11.228 -6.653 1.00 0.00 C ATOM 162 C ASP A 72 1.638 -12.170 -6.836 1.00 0.00 C ATOM 163 O ASP A 72 1.776 -13.388 -6.734 1.00 0.00 O ATOM 164 CB ASP A 72 3.997 -11.980 -6.028 1.00 0.00 C ATOM 165 CG ASP A 72 5.293 -11.197 -6.116 1.00 0.00 C ATOM 166 OD1 ASP A 72 5.904 -11.179 -7.204 1.00 0.00 O ATOM 167 OD2 ASP A 72 5.698 -10.605 -5.094 1.00 0.00 O ATOM 0 H ASP A 72 2.589 -9.178 -6.289 1.00 0.00 H new ATOM 0 HA ASP A 72 3.122 -10.856 -7.632 1.00 0.00 H new ATOM 0 HB2 ASP A 72 3.774 -12.194 -4.983 1.00 0.00 H new ATOM 0 HB3 ASP A 72 4.120 -12.940 -6.530 1.00 0.00 H new ATOM 172 N GLY A 73 0.469 -11.595 -7.100 1.00 0.00 N ATOM 173 CA GLY A 73 -0.722 -12.396 -7.305 1.00 0.00 C ATOM 174 C GLY A 73 -1.453 -12.725 -6.017 1.00 0.00 C ATOM 175 O GLY A 73 -2.650 -13.011 -6.039 1.00 0.00 O ATOM 0 H GLY A 73 0.326 -10.588 -7.175 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -1.399 -11.864 -7.973 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -0.446 -13.324 -7.805 1.00 0.00 H new ATOM 179 N GLU A 74 -0.748 -12.686 -4.889 1.00 0.00 N ATOM 180 CA GLU A 74 -1.367 -12.996 -3.605 1.00 0.00 C ATOM 181 C GLU A 74 -2.078 -11.788 -3.023 1.00 0.00 C ATOM 182 O GLU A 74 -1.508 -10.700 -2.928 1.00 0.00 O ATOM 183 CB GLU A 74 -0.335 -13.529 -2.603 1.00 0.00 C ATOM 184 CG GLU A 74 -0.045 -15.018 -2.741 1.00 0.00 C ATOM 185 CD GLU A 74 -1.290 -15.838 -3.027 1.00 0.00 C ATOM 186 OE1 GLU A 74 -2.091 -16.056 -2.095 1.00 0.00 O ATOM 187 OE2 GLU A 74 -1.470 -16.245 -4.194 1.00 0.00 O ATOM 0 H GLU A 74 0.242 -12.445 -4.838 1.00 0.00 H new ATOM 0 HA GLU A 74 -2.107 -13.774 -3.789 1.00 0.00 H new ATOM 0 HB2 GLU A 74 0.596 -12.976 -2.727 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -0.691 -13.331 -1.592 1.00 0.00 H new ATOM 0 HG2 GLU A 74 0.676 -15.170 -3.544 1.00 0.00 H new ATOM 0 HG3 GLU A 74 0.419 -15.379 -1.823 1.00 0.00 H new ATOM 194 N ARG A 75 -3.327 -11.996 -2.617 1.00 0.00 N ATOM 195 CA ARG A 75 -4.135 -10.926 -2.050 1.00 0.00 C ATOM 196 C ARG A 75 -3.692 -10.599 -0.624 1.00 0.00 C ATOM 197 O ARG A 75 -4.481 -10.681 0.313 1.00 0.00 O ATOM 198 CB ARG A 75 -5.610 -11.335 -2.053 1.00 0.00 C ATOM 199 CG ARG A 75 -6.569 -10.162 -1.939 1.00 0.00 C ATOM 200 CD ARG A 75 -7.024 -9.680 -3.307 1.00 0.00 C ATOM 201 NE ARG A 75 -8.056 -10.544 -3.877 1.00 0.00 N ATOM 202 CZ ARG A 75 -8.406 -10.527 -5.159 1.00 0.00 C ATOM 203 NH1 ARG A 75 -7.796 -9.708 -6.004 1.00 0.00 N ATOM 204 NH2 ARG A 75 -9.365 -11.332 -5.598 1.00 0.00 N ATOM 0 H ARG A 75 -3.800 -12.898 -2.671 1.00 0.00 H new ATOM 0 HA ARG A 75 -4.001 -10.034 -2.662 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -5.825 -11.881 -2.972 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -5.789 -12.021 -1.225 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -7.437 -10.456 -1.348 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -6.084 -9.344 -1.407 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -7.408 -8.663 -3.224 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -6.169 -9.644 -3.981 1.00 0.00 H new ATOM 0 HE ARG A 75 -8.534 -11.197 -3.256 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -7.057 -9.089 -5.671 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -8.066 -9.696 -6.988 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -9.835 -11.965 -4.951 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -9.632 -11.317 -6.582 1.00 0.00 H new ATOM 218 N CYS A 76 -2.435 -10.189 -0.493 1.00 0.00 N ATOM 219 CA CYS A 76 -1.844 -9.819 0.793 1.00 0.00 C ATOM 220 C CYS A 76 -2.177 -10.808 1.924 1.00 0.00 C ATOM 221 O CYS A 76 -1.379 -11.695 2.228 1.00 0.00 O ATOM 222 CB CYS A 76 -2.269 -8.393 1.160 1.00 0.00 C ATOM 223 SG CYS A 76 -1.218 -7.605 2.397 1.00 0.00 S ATOM 0 H CYS A 76 -1.791 -10.103 -1.280 1.00 0.00 H new ATOM 0 HA CYS A 76 -0.761 -9.861 0.678 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -2.270 -7.782 0.257 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -3.294 -8.415 1.531 1.00 0.00 H new ATOM 0 HG CYS A 76 -1.591 -6.370 2.560 1.00 0.00 H new ATOM 228 N GLY A 77 -3.346 -10.662 2.545 1.00 0.00 N ATOM 229 CA GLY A 77 -3.716 -11.540 3.641 1.00 0.00 C ATOM 230 C GLY A 77 -3.845 -10.784 4.951 1.00 0.00 C ATOM 231 O GLY A 77 -4.653 -11.143 5.809 1.00 0.00 O ATOM 0 H GLY A 77 -4.041 -9.953 2.309 1.00 0.00 H new ATOM 0 HA2 GLY A 77 -4.661 -12.031 3.410 1.00 0.00 H new ATOM 0 HA3 GLY A 77 -2.967 -12.325 3.747 1.00 0.00 H new ATOM 235 N ARG A 78 -3.039 -9.736 5.104 1.00 0.00 N ATOM 236 CA ARG A 78 -3.075 -8.911 6.306 1.00 0.00 C ATOM 237 C ARG A 78 -4.295 -8.000 6.261 1.00 0.00 C ATOM 238 O ARG A 78 -4.686 -7.528 5.194 1.00 0.00 O ATOM 239 CB ARG A 78 -1.795 -8.077 6.422 1.00 0.00 C ATOM 240 CG ARG A 78 -1.591 -7.454 7.796 1.00 0.00 C ATOM 241 CD ARG A 78 -0.351 -6.572 7.825 1.00 0.00 C ATOM 242 NE ARG A 78 0.046 -6.219 9.190 1.00 0.00 N ATOM 243 CZ ARG A 78 -0.365 -5.126 9.832 1.00 0.00 C ATOM 244 NH1 ARG A 78 -1.223 -4.288 9.263 1.00 0.00 N ATOM 245 NH2 ARG A 78 0.078 -4.877 11.057 1.00 0.00 N ATOM 0 H ARG A 78 -2.353 -9.439 4.410 1.00 0.00 H new ATOM 0 HA ARG A 78 -3.142 -9.559 7.180 1.00 0.00 H new ATOM 0 HB2 ARG A 78 -0.938 -8.709 6.189 1.00 0.00 H new ATOM 0 HB3 ARG A 78 -1.819 -7.285 5.674 1.00 0.00 H new ATOM 0 HG2 ARG A 78 -2.467 -6.863 8.063 1.00 0.00 H new ATOM 0 HG3 ARG A 78 -1.498 -8.241 8.544 1.00 0.00 H new ATOM 0 HD2 ARG A 78 0.472 -7.089 7.331 1.00 0.00 H new ATOM 0 HD3 ARG A 78 -0.542 -5.661 7.257 1.00 0.00 H new ATOM 0 HE ARG A 78 0.678 -6.851 9.681 1.00 0.00 H new ATOM 0 HH11 ARG A 78 -1.575 -4.478 8.325 1.00 0.00 H new ATOM 0 HH12 ARG A 78 -1.530 -3.455 9.764 1.00 0.00 H new ATOM 0 HH21 ARG A 78 0.731 -5.521 11.504 1.00 0.00 H new ATOM 0 HH22 ARG A 78 -0.234 -4.042 11.552 1.00 0.00 H new ATOM 259 N ALA A 79 -4.895 -7.751 7.415 1.00 0.00 N ATOM 260 CA ALA A 79 -6.082 -6.911 7.477 1.00 0.00 C ATOM 261 C ALA A 79 -5.753 -5.445 7.198 1.00 0.00 C ATOM 262 O ALA A 79 -4.642 -4.982 7.463 1.00 0.00 O ATOM 263 CB ALA A 79 -6.754 -7.061 8.832 1.00 0.00 C ATOM 0 H ALA A 79 -4.583 -8.115 8.315 1.00 0.00 H new ATOM 0 HA ALA A 79 -6.770 -7.242 6.699 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -7.641 -6.429 8.870 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -7.043 -8.101 8.982 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -6.061 -6.760 9.617 1.00 0.00 H new ATOM 269 N ALA A 80 -6.731 -4.721 6.654 1.00 0.00 N ATOM 270 CA ALA A 80 -6.560 -3.306 6.338 1.00 0.00 C ATOM 271 C ALA A 80 -6.320 -2.497 7.606 1.00 0.00 C ATOM 272 O ALA A 80 -6.670 -2.933 8.704 1.00 0.00 O ATOM 273 CB ALA A 80 -7.775 -2.780 5.591 1.00 0.00 C ATOM 0 H ALA A 80 -7.652 -5.094 6.423 1.00 0.00 H new ATOM 0 HA ALA A 80 -5.686 -3.200 5.696 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -7.632 -1.724 5.362 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -7.902 -3.338 4.663 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -8.663 -2.900 6.211 1.00 0.00 H new ATOM 279 N GLY A 81 -5.736 -1.312 7.456 1.00 0.00 N ATOM 280 CA GLY A 81 -5.450 -0.489 8.614 1.00 0.00 C ATOM 281 C GLY A 81 -6.029 0.912 8.536 1.00 0.00 C ATOM 282 O GLY A 81 -7.172 1.107 8.124 1.00 0.00 O ATOM 0 H GLY A 81 -5.458 -0.911 6.560 1.00 0.00 H new ATOM 0 HA2 GLY A 81 -5.841 -0.983 9.503 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -4.369 -0.418 8.738 1.00 0.00 H new ATOM 286 N ASN A 82 -5.215 1.885 8.928 1.00 0.00 N ATOM 287 CA ASN A 82 -5.630 3.288 8.953 1.00 0.00 C ATOM 288 C ASN A 82 -5.172 4.054 7.713 1.00 0.00 C ATOM 289 O ASN A 82 -5.674 5.143 7.433 1.00 0.00 O ATOM 290 CB ASN A 82 -5.094 3.973 10.218 1.00 0.00 C ATOM 291 CG ASN A 82 -3.716 3.473 10.622 1.00 0.00 C ATOM 292 OD1 ASN A 82 -2.698 4.089 10.311 1.00 0.00 O ATOM 293 ND2 ASN A 82 -3.681 2.336 11.311 1.00 0.00 N ATOM 0 H ASN A 82 -4.255 1.729 9.236 1.00 0.00 H new ATOM 0 HA ASN A 82 -6.720 3.301 8.958 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -5.050 5.049 10.052 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -5.791 3.805 11.039 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -2.786 1.943 11.602 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -4.549 1.857 11.548 1.00 0.00 H new ATOM 300 N ALA A 83 -4.228 3.490 6.972 1.00 0.00 N ATOM 301 CA ALA A 83 -3.720 4.143 5.772 1.00 0.00 C ATOM 302 C ALA A 83 -4.660 3.943 4.588 1.00 0.00 C ATOM 303 O ALA A 83 -5.602 3.153 4.656 1.00 0.00 O ATOM 304 CB ALA A 83 -2.331 3.622 5.436 1.00 0.00 C ATOM 0 H ALA A 83 -3.800 2.587 7.178 1.00 0.00 H new ATOM 0 HA ALA A 83 -3.660 5.212 5.974 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -1.964 4.118 4.538 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -1.655 3.827 6.266 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -2.378 2.547 5.263 1.00 0.00 H new ATOM 310 N SER A 84 -4.398 4.669 3.507 1.00 0.00 N ATOM 311 CA SER A 84 -5.208 4.565 2.301 1.00 0.00 C ATOM 312 C SER A 84 -4.312 4.473 1.072 1.00 0.00 C ATOM 313 O SER A 84 -3.108 4.246 1.184 1.00 0.00 O ATOM 314 CB SER A 84 -6.141 5.772 2.171 1.00 0.00 C ATOM 315 OG SER A 84 -5.517 6.828 1.461 1.00 0.00 O ATOM 0 H SER A 84 -3.630 5.337 3.442 1.00 0.00 H new ATOM 0 HA SER A 84 -5.813 3.661 2.373 1.00 0.00 H new ATOM 0 HB2 SER A 84 -7.055 5.475 1.657 1.00 0.00 H new ATOM 0 HB3 SER A 84 -6.432 6.119 3.163 1.00 0.00 H new ATOM 0 HG SER A 84 -6.135 7.585 1.391 1.00 0.00 H new ATOM 321 N PHE A 85 -4.908 4.650 -0.098 1.00 0.00 N ATOM 322 CA PHE A 85 -4.171 4.597 -1.352 1.00 0.00 C ATOM 323 C PHE A 85 -4.326 5.916 -2.099 1.00 0.00 C ATOM 324 O PHE A 85 -5.436 6.428 -2.239 1.00 0.00 O ATOM 325 CB PHE A 85 -4.684 3.437 -2.201 1.00 0.00 C ATOM 326 CG PHE A 85 -3.894 3.176 -3.450 1.00 0.00 C ATOM 327 CD1 PHE A 85 -2.607 2.661 -3.384 1.00 0.00 C ATOM 328 CD2 PHE A 85 -4.454 3.412 -4.694 1.00 0.00 C ATOM 329 CE1 PHE A 85 -1.897 2.390 -4.540 1.00 0.00 C ATOM 330 CE2 PHE A 85 -3.755 3.133 -5.848 1.00 0.00 C ATOM 331 CZ PHE A 85 -2.477 2.623 -5.772 1.00 0.00 C ATOM 0 H PHE A 85 -5.906 4.833 -0.205 1.00 0.00 H new ATOM 0 HA PHE A 85 -3.113 4.438 -1.145 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -4.686 2.532 -1.593 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -5.719 3.637 -2.477 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -2.156 2.470 -2.422 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -5.452 3.820 -4.761 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -0.893 1.998 -4.480 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -4.208 3.314 -6.811 1.00 0.00 H new ATOM 0 HZ PHE A 85 -1.928 2.405 -6.676 1.00 0.00 H new ATOM 341 N SER A 86 -3.214 6.470 -2.571 1.00 0.00 N ATOM 342 CA SER A 86 -3.251 7.741 -3.284 1.00 0.00 C ATOM 343 C SER A 86 -2.366 7.715 -4.523 1.00 0.00 C ATOM 344 O SER A 86 -1.908 6.658 -4.957 1.00 0.00 O ATOM 345 CB SER A 86 -2.799 8.875 -2.362 1.00 0.00 C ATOM 346 OG SER A 86 -1.391 8.863 -2.193 1.00 0.00 O ATOM 0 H SER A 86 -2.284 6.063 -2.474 1.00 0.00 H new ATOM 0 HA SER A 86 -4.280 7.909 -3.601 1.00 0.00 H new ATOM 0 HB2 SER A 86 -3.111 9.833 -2.778 1.00 0.00 H new ATOM 0 HB3 SER A 86 -3.286 8.776 -1.392 1.00 0.00 H new ATOM 0 HG SER A 86 -1.126 9.598 -1.601 1.00 0.00 H new ATOM 352 N LYS A 87 -2.148 8.897 -5.093 1.00 0.00 N ATOM 353 CA LYS A 87 -1.314 9.047 -6.279 1.00 0.00 C ATOM 354 C LYS A 87 0.161 8.941 -5.904 1.00 0.00 C ATOM 355 O LYS A 87 0.942 8.268 -6.578 1.00 0.00 O ATOM 356 CB LYS A 87 -1.581 10.401 -6.940 1.00 0.00 C ATOM 357 CG LYS A 87 -3.055 10.777 -7.009 1.00 0.00 C ATOM 358 CD LYS A 87 -3.650 10.463 -8.372 1.00 0.00 C ATOM 359 CE LYS A 87 -4.824 9.504 -8.263 1.00 0.00 C ATOM 360 NZ LYS A 87 -4.440 8.228 -7.599 1.00 0.00 N ATOM 0 H LYS A 87 -2.542 9.772 -4.748 1.00 0.00 H new ATOM 0 HA LYS A 87 -1.560 8.250 -6.981 1.00 0.00 H new ATOM 0 HB2 LYS A 87 -1.045 11.174 -6.390 1.00 0.00 H new ATOM 0 HB3 LYS A 87 -1.172 10.387 -7.950 1.00 0.00 H new ATOM 0 HG2 LYS A 87 -3.605 10.237 -6.238 1.00 0.00 H new ATOM 0 HG3 LYS A 87 -3.170 11.840 -6.797 1.00 0.00 H new ATOM 0 HD2 LYS A 87 -3.977 11.387 -8.848 1.00 0.00 H new ATOM 0 HD3 LYS A 87 -2.883 10.029 -9.013 1.00 0.00 H new ATOM 0 HE2 LYS A 87 -5.629 9.978 -7.701 1.00 0.00 H new ATOM 0 HE3 LYS A 87 -5.213 9.292 -9.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 -5.105 7.478 -7.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 -3.477 7.962 -7.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 -4.469 8.351 -6.567 1.00 0.00 H new ATOM 374 N ARG A 88 0.528 9.614 -4.818 1.00 0.00 N ATOM 375 CA ARG A 88 1.901 9.609 -4.326 1.00 0.00 C ATOM 376 C ARG A 88 2.398 8.180 -4.170 1.00 0.00 C ATOM 377 O ARG A 88 3.499 7.844 -4.604 1.00 0.00 O ATOM 378 CB ARG A 88 1.963 10.366 -2.987 1.00 0.00 C ATOM 379 CG ARG A 88 3.169 10.042 -2.114 1.00 0.00 C ATOM 380 CD ARG A 88 2.833 8.985 -1.071 1.00 0.00 C ATOM 381 NE ARG A 88 1.605 9.302 -0.343 1.00 0.00 N ATOM 382 CZ ARG A 88 1.554 10.122 0.703 1.00 0.00 C ATOM 383 NH1 ARG A 88 2.653 10.726 1.131 1.00 0.00 N ATOM 384 NH2 ARG A 88 0.400 10.344 1.318 1.00 0.00 N ATOM 0 H ARG A 88 -0.114 10.175 -4.257 1.00 0.00 H new ATOM 0 HA ARG A 88 2.550 10.111 -5.044 1.00 0.00 H new ATOM 0 HB2 ARG A 88 1.961 11.436 -3.193 1.00 0.00 H new ATOM 0 HB3 ARG A 88 1.057 10.148 -2.422 1.00 0.00 H new ATOM 0 HG2 ARG A 88 3.989 9.690 -2.740 1.00 0.00 H new ATOM 0 HG3 ARG A 88 3.514 10.949 -1.617 1.00 0.00 H new ATOM 0 HD2 ARG A 88 2.725 8.016 -1.559 1.00 0.00 H new ATOM 0 HD3 ARG A 88 3.659 8.896 -0.366 1.00 0.00 H new ATOM 0 HE ARG A 88 0.736 8.869 -0.656 1.00 0.00 H new ATOM 0 HH11 ARG A 88 3.542 10.563 0.658 1.00 0.00 H new ATOM 0 HH12 ARG A 88 2.610 11.354 1.933 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -0.450 9.886 0.989 1.00 0.00 H new ATOM 0 HH22 ARG A 88 0.362 10.973 2.120 1.00 0.00 H new ATOM 398 N ILE A 89 1.581 7.341 -3.553 1.00 0.00 N ATOM 399 CA ILE A 89 1.941 5.951 -3.356 1.00 0.00 C ATOM 400 C ILE A 89 2.010 5.226 -4.696 1.00 0.00 C ATOM 401 O ILE A 89 2.824 4.322 -4.882 1.00 0.00 O ATOM 402 CB ILE A 89 0.942 5.242 -2.426 1.00 0.00 C ATOM 403 CG1 ILE A 89 0.880 5.967 -1.080 1.00 0.00 C ATOM 404 CG2 ILE A 89 1.337 3.787 -2.232 1.00 0.00 C ATOM 405 CD1 ILE A 89 0.038 5.254 -0.046 1.00 0.00 C ATOM 0 H ILE A 89 0.667 7.600 -3.182 1.00 0.00 H new ATOM 0 HA ILE A 89 2.923 5.925 -2.884 1.00 0.00 H new ATOM 0 HB ILE A 89 -0.047 5.267 -2.884 1.00 0.00 H new ATOM 0 HG12 ILE A 89 1.892 6.085 -0.693 1.00 0.00 H new ATOM 0 HG13 ILE A 89 0.479 6.969 -1.235 1.00 0.00 H new ATOM 0 HG21 ILE A 89 0.620 3.300 -1.571 1.00 0.00 H new ATOM 0 HG22 ILE A 89 1.344 3.280 -3.197 1.00 0.00 H new ATOM 0 HG23 ILE A 89 2.331 3.736 -1.788 1.00 0.00 H new ATOM 0 HD11 ILE A 89 0.040 5.826 0.882 1.00 0.00 H new ATOM 0 HD12 ILE A 89 -0.984 5.160 -0.412 1.00 0.00 H new ATOM 0 HD13 ILE A 89 0.451 4.262 0.138 1.00 0.00 H new ATOM 417 N GLN A 90 1.151 5.630 -5.631 1.00 0.00 N ATOM 418 CA GLN A 90 1.139 5.031 -6.961 1.00 0.00 C ATOM 419 C GLN A 90 2.465 5.299 -7.654 1.00 0.00 C ATOM 420 O GLN A 90 3.039 4.422 -8.299 1.00 0.00 O ATOM 421 CB GLN A 90 -0.013 5.590 -7.802 1.00 0.00 C ATOM 422 CG GLN A 90 -0.067 5.013 -9.209 1.00 0.00 C ATOM 423 CD GLN A 90 0.509 5.951 -10.253 1.00 0.00 C ATOM 424 OE1 GLN A 90 1.724 6.034 -10.427 1.00 0.00 O ATOM 425 NE2 GLN A 90 -0.365 6.646 -10.971 1.00 0.00 N ATOM 0 H GLN A 90 0.459 6.366 -5.492 1.00 0.00 H new ATOM 0 HA GLN A 90 0.994 3.956 -6.856 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -0.956 5.384 -7.296 1.00 0.00 H new ATOM 0 HB3 GLN A 90 0.085 6.674 -7.865 1.00 0.00 H new ATOM 0 HG2 GLN A 90 0.481 4.071 -9.232 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -1.102 4.785 -9.464 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -1.364 6.547 -10.793 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -0.037 7.279 -11.700 1.00 0.00 H new ATOM 434 N LYS A 91 2.946 6.527 -7.506 1.00 0.00 N ATOM 435 CA LYS A 91 4.205 6.934 -8.095 1.00 0.00 C ATOM 436 C LYS A 91 5.363 6.283 -7.343 1.00 0.00 C ATOM 437 O LYS A 91 6.389 5.938 -7.932 1.00 0.00 O ATOM 438 CB LYS A 91 4.303 8.460 -8.063 1.00 0.00 C ATOM 439 CG LYS A 91 4.574 9.079 -9.426 1.00 0.00 C ATOM 440 CD LYS A 91 6.025 9.493 -9.586 1.00 0.00 C ATOM 441 CE LYS A 91 6.147 10.986 -9.846 1.00 0.00 C ATOM 442 NZ LYS A 91 5.532 11.790 -8.754 1.00 0.00 N ATOM 0 H LYS A 91 2.474 7.261 -6.977 1.00 0.00 H new ATOM 0 HA LYS A 91 4.258 6.607 -9.133 1.00 0.00 H new ATOM 0 HB2 LYS A 91 3.373 8.868 -7.666 1.00 0.00 H new ATOM 0 HB3 LYS A 91 5.098 8.751 -7.376 1.00 0.00 H new ATOM 0 HG2 LYS A 91 4.313 8.364 -10.207 1.00 0.00 H new ATOM 0 HG3 LYS A 91 3.932 9.949 -9.563 1.00 0.00 H new ATOM 0 HD2 LYS A 91 6.582 9.232 -8.686 1.00 0.00 H new ATOM 0 HD3 LYS A 91 6.475 8.940 -10.411 1.00 0.00 H new ATOM 0 HE2 LYS A 91 7.199 11.253 -9.945 1.00 0.00 H new ATOM 0 HE3 LYS A 91 5.665 11.231 -10.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 6.020 12.705 -8.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 4.526 11.951 -8.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 5.619 11.277 -7.854 1.00 0.00 H new ATOM 456 N SER A 92 5.179 6.103 -6.036 1.00 0.00 N ATOM 457 CA SER A 92 6.191 5.469 -5.202 1.00 0.00 C ATOM 458 C SER A 92 6.400 4.028 -5.654 1.00 0.00 C ATOM 459 O SER A 92 7.510 3.502 -5.605 1.00 0.00 O ATOM 460 CB SER A 92 5.767 5.506 -3.732 1.00 0.00 C ATOM 461 OG SER A 92 5.462 6.828 -3.321 1.00 0.00 O ATOM 0 H SER A 92 4.338 6.388 -5.535 1.00 0.00 H new ATOM 0 HA SER A 92 7.129 6.015 -5.305 1.00 0.00 H new ATOM 0 HB2 SER A 92 4.897 4.867 -3.585 1.00 0.00 H new ATOM 0 HB3 SER A 92 6.566 5.104 -3.110 1.00 0.00 H new ATOM 0 HG SER A 92 4.565 7.069 -3.633 1.00 0.00 H new ATOM 467 N ILE A 93 5.314 3.395 -6.091 1.00 0.00 N ATOM 468 CA ILE A 93 5.366 2.022 -6.579 1.00 0.00 C ATOM 469 C ILE A 93 5.921 1.996 -8.000 1.00 0.00 C ATOM 470 O ILE A 93 6.781 1.180 -8.332 1.00 0.00 O ATOM 471 CB ILE A 93 3.964 1.365 -6.565 1.00 0.00 C ATOM 472 CG1 ILE A 93 3.446 1.244 -5.131 1.00 0.00 C ATOM 473 CG2 ILE A 93 3.992 -0.005 -7.232 1.00 0.00 C ATOM 474 CD1 ILE A 93 2.059 0.644 -5.040 1.00 0.00 C ATOM 0 H ILE A 93 4.384 3.814 -6.117 1.00 0.00 H new ATOM 0 HA ILE A 93 6.019 1.456 -5.914 1.00 0.00 H new ATOM 0 HB ILE A 93 3.288 2.005 -7.132 1.00 0.00 H new ATOM 0 HG12 ILE A 93 4.138 0.630 -4.554 1.00 0.00 H new ATOM 0 HG13 ILE A 93 3.437 2.232 -4.672 1.00 0.00 H new ATOM 0 HG21 ILE A 93 2.994 -0.442 -7.207 1.00 0.00 H new ATOM 0 HG22 ILE A 93 4.316 0.101 -8.267 1.00 0.00 H new ATOM 0 HG23 ILE A 93 4.686 -0.655 -6.699 1.00 0.00 H new ATOM 0 HD11 ILE A 93 1.755 0.588 -3.995 1.00 0.00 H new ATOM 0 HD12 ILE A 93 1.355 1.269 -5.590 1.00 0.00 H new ATOM 0 HD13 ILE A 93 2.067 -0.358 -5.470 1.00 0.00 H new ATOM 486 N SER A 94 5.419 2.905 -8.832 1.00 0.00 N ATOM 487 CA SER A 94 5.850 3.000 -10.220 1.00 0.00 C ATOM 488 C SER A 94 7.368 3.089 -10.318 1.00 0.00 C ATOM 489 O SER A 94 7.982 2.441 -11.167 1.00 0.00 O ATOM 490 CB SER A 94 5.212 4.217 -10.891 1.00 0.00 C ATOM 491 OG SER A 94 5.685 4.374 -12.217 1.00 0.00 O ATOM 0 H SER A 94 4.710 3.588 -8.565 1.00 0.00 H new ATOM 0 HA SER A 94 5.526 2.096 -10.735 1.00 0.00 H new ATOM 0 HB2 SER A 94 4.128 4.105 -10.899 1.00 0.00 H new ATOM 0 HB3 SER A 94 5.436 5.114 -10.313 1.00 0.00 H new ATOM 0 HG SER A 94 5.261 5.158 -12.625 1.00 0.00 H new ATOM 497 N GLN A 95 7.971 3.897 -9.452 1.00 0.00 N ATOM 498 CA GLN A 95 9.419 4.055 -9.452 1.00 0.00 C ATOM 499 C GLN A 95 10.087 2.777 -8.956 1.00 0.00 C ATOM 500 O GLN A 95 11.152 2.392 -9.439 1.00 0.00 O ATOM 501 CB GLN A 95 9.835 5.244 -8.587 1.00 0.00 C ATOM 502 CG GLN A 95 11.140 5.881 -9.037 1.00 0.00 C ATOM 503 CD GLN A 95 11.031 6.512 -10.412 1.00 0.00 C ATOM 504 OE1 GLN A 95 10.008 7.104 -10.757 1.00 0.00 O ATOM 505 NE2 GLN A 95 12.080 6.371 -11.213 1.00 0.00 N ATOM 0 H GLN A 95 7.483 4.448 -8.746 1.00 0.00 H new ATOM 0 HA GLN A 95 9.744 4.248 -10.474 1.00 0.00 H new ATOM 0 HB2 GLN A 95 9.045 5.995 -8.608 1.00 0.00 H new ATOM 0 HB3 GLN A 95 9.936 4.916 -7.553 1.00 0.00 H new ATOM 0 HG2 GLN A 95 11.439 6.640 -8.314 1.00 0.00 H new ATOM 0 HG3 GLN A 95 11.925 5.125 -9.048 1.00 0.00 H new ATOM 0 HE21 GLN A 95 12.908 5.873 -10.886 1.00 0.00 H new ATOM 0 HE22 GLN A 95 12.058 6.761 -12.155 1.00 0.00 H new ATOM 514 N LYS A 96 9.453 2.128 -7.985 1.00 0.00 N ATOM 515 CA LYS A 96 9.968 0.880 -7.436 1.00 0.00 C ATOM 516 C LYS A 96 9.916 -0.217 -8.486 1.00 0.00 C ATOM 517 O LYS A 96 10.878 -0.959 -8.680 1.00 0.00 O ATOM 518 CB LYS A 96 9.134 0.434 -6.234 1.00 0.00 C ATOM 519 CG LYS A 96 9.332 1.267 -4.983 1.00 0.00 C ATOM 520 CD LYS A 96 8.240 0.977 -3.966 1.00 0.00 C ATOM 521 CE LYS A 96 8.473 1.725 -2.668 1.00 0.00 C ATOM 522 NZ LYS A 96 8.811 3.154 -2.902 1.00 0.00 N ATOM 0 H LYS A 96 8.581 2.446 -7.562 1.00 0.00 H new ATOM 0 HA LYS A 96 10.998 1.054 -7.125 1.00 0.00 H new ATOM 0 HB2 LYS A 96 8.080 0.462 -6.510 1.00 0.00 H new ATOM 0 HB3 LYS A 96 9.376 -0.604 -6.005 1.00 0.00 H new ATOM 0 HG2 LYS A 96 10.308 1.052 -4.548 1.00 0.00 H new ATOM 0 HG3 LYS A 96 9.324 2.326 -5.240 1.00 0.00 H new ATOM 0 HD2 LYS A 96 7.272 1.259 -4.380 1.00 0.00 H new ATOM 0 HD3 LYS A 96 8.202 -0.094 -3.768 1.00 0.00 H new ATOM 0 HE2 LYS A 96 7.579 1.661 -2.047 1.00 0.00 H new ATOM 0 HE3 LYS A 96 9.281 1.247 -2.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 96 8.462 3.728 -2.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 96 9.843 3.259 -2.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 96 8.365 3.476 -3.785 1.00 0.00 H new ATOM 536 N LYS A 97 8.772 -0.303 -9.162 1.00 0.00 N ATOM 537 CA LYS A 97 8.548 -1.321 -10.174 1.00 0.00 C ATOM 538 C LYS A 97 8.477 -2.692 -9.516 1.00 0.00 C ATOM 539 O LYS A 97 9.423 -3.478 -9.569 1.00 0.00 O ATOM 540 CB LYS A 97 9.633 -1.282 -11.252 1.00 0.00 C ATOM 541 CG LYS A 97 9.251 -0.429 -12.452 1.00 0.00 C ATOM 542 CD LYS A 97 8.073 -1.032 -13.203 1.00 0.00 C ATOM 543 CE LYS A 97 7.128 0.038 -13.725 1.00 0.00 C ATOM 544 NZ LYS A 97 7.744 0.849 -14.812 1.00 0.00 N ATOM 0 H LYS A 97 7.983 0.328 -9.022 1.00 0.00 H new ATOM 0 HA LYS A 97 7.598 -1.118 -10.668 1.00 0.00 H new ATOM 0 HB2 LYS A 97 10.555 -0.895 -10.817 1.00 0.00 H new ATOM 0 HB3 LYS A 97 9.840 -2.298 -11.587 1.00 0.00 H new ATOM 0 HG2 LYS A 97 8.997 0.578 -12.120 1.00 0.00 H new ATOM 0 HG3 LYS A 97 10.105 -0.337 -13.123 1.00 0.00 H new ATOM 0 HD2 LYS A 97 8.441 -1.630 -14.037 1.00 0.00 H new ATOM 0 HD3 LYS A 97 7.528 -1.707 -12.543 1.00 0.00 H new ATOM 0 HE2 LYS A 97 6.218 -0.433 -14.096 1.00 0.00 H new ATOM 0 HE3 LYS A 97 6.836 0.694 -12.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 7.065 1.566 -15.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 8.599 1.320 -14.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 8.000 0.228 -15.606 1.00 0.00 H new ATOM 558 N VAL A 98 7.341 -2.954 -8.874 1.00 0.00 N ATOM 559 CA VAL A 98 7.115 -4.212 -8.177 1.00 0.00 C ATOM 560 C VAL A 98 5.778 -4.825 -8.578 1.00 0.00 C ATOM 561 O VAL A 98 4.940 -4.161 -9.188 1.00 0.00 O ATOM 562 CB VAL A 98 7.136 -4.004 -6.651 1.00 0.00 C ATOM 563 CG1 VAL A 98 8.497 -3.497 -6.198 1.00 0.00 C ATOM 564 CG2 VAL A 98 6.036 -3.039 -6.231 1.00 0.00 C ATOM 0 H VAL A 98 6.557 -2.303 -8.824 1.00 0.00 H new ATOM 0 HA VAL A 98 7.920 -4.891 -8.460 1.00 0.00 H new ATOM 0 HB VAL A 98 6.953 -4.965 -6.169 1.00 0.00 H new ATOM 0 HG11 VAL A 98 8.492 -3.356 -5.117 1.00 0.00 H new ATOM 0 HG12 VAL A 98 9.264 -4.224 -6.465 1.00 0.00 H new ATOM 0 HG13 VAL A 98 8.712 -2.547 -6.686 1.00 0.00 H new ATOM 0 HG21 VAL A 98 6.065 -2.903 -5.150 1.00 0.00 H new ATOM 0 HG22 VAL A 98 6.188 -2.078 -6.722 1.00 0.00 H new ATOM 0 HG23 VAL A 98 5.066 -3.444 -6.520 1.00 0.00 H new ATOM 574 N LYS A 99 5.578 -6.094 -8.229 1.00 0.00 N ATOM 575 CA LYS A 99 4.336 -6.784 -8.562 1.00 0.00 C ATOM 576 C LYS A 99 3.225 -6.434 -7.581 1.00 0.00 C ATOM 577 O LYS A 99 2.795 -7.270 -6.787 1.00 0.00 O ATOM 578 CB LYS A 99 4.542 -8.299 -8.583 1.00 0.00 C ATOM 579 CG LYS A 99 5.493 -8.773 -9.666 1.00 0.00 C ATOM 580 CD LYS A 99 5.239 -10.229 -10.024 1.00 0.00 C ATOM 581 CE LYS A 99 6.451 -10.866 -10.680 1.00 0.00 C ATOM 582 NZ LYS A 99 7.719 -10.496 -9.990 1.00 0.00 N ATOM 0 H LYS A 99 6.255 -6.661 -7.719 1.00 0.00 H new ATOM 0 HA LYS A 99 4.039 -6.450 -9.556 1.00 0.00 H new ATOM 0 HB2 LYS A 99 4.923 -8.618 -7.613 1.00 0.00 H new ATOM 0 HB3 LYS A 99 3.577 -8.786 -8.722 1.00 0.00 H new ATOM 0 HG2 LYS A 99 5.375 -8.152 -10.554 1.00 0.00 H new ATOM 0 HG3 LYS A 99 6.522 -8.653 -9.327 1.00 0.00 H new ATOM 0 HD2 LYS A 99 4.978 -10.785 -9.123 1.00 0.00 H new ATOM 0 HD3 LYS A 99 4.384 -10.294 -10.697 1.00 0.00 H new ATOM 0 HE2 LYS A 99 6.338 -11.950 -10.674 1.00 0.00 H new ATOM 0 HE3 LYS A 99 6.503 -10.556 -11.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 99 8.450 -11.205 -10.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 99 8.035 -9.562 -10.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 99 7.558 -10.463 -8.963 1.00 0.00 H new ATOM 596 N ILE A 100 2.768 -5.190 -7.639 1.00 0.00 N ATOM 597 CA ILE A 100 1.697 -4.729 -6.769 1.00 0.00 C ATOM 598 C ILE A 100 0.705 -3.881 -7.553 1.00 0.00 C ATOM 599 O ILE A 100 1.021 -2.765 -7.965 1.00 0.00 O ATOM 600 CB ILE A 100 2.237 -3.903 -5.582 1.00 0.00 C ATOM 601 CG1 ILE A 100 3.225 -4.732 -4.762 1.00 0.00 C ATOM 602 CG2 ILE A 100 1.092 -3.418 -4.704 1.00 0.00 C ATOM 603 CD1 ILE A 100 3.847 -3.968 -3.614 1.00 0.00 C ATOM 0 H ILE A 100 3.124 -4.482 -8.281 1.00 0.00 H new ATOM 0 HA ILE A 100 1.200 -5.616 -6.375 1.00 0.00 H new ATOM 0 HB ILE A 100 2.760 -3.032 -5.977 1.00 0.00 H new ATOM 0 HG12 ILE A 100 2.712 -5.609 -4.368 1.00 0.00 H new ATOM 0 HG13 ILE A 100 4.016 -5.093 -5.419 1.00 0.00 H new ATOM 0 HG21 ILE A 100 1.492 -2.838 -3.872 1.00 0.00 H new ATOM 0 HG22 ILE A 100 0.421 -2.793 -5.293 1.00 0.00 H new ATOM 0 HG23 ILE A 100 0.542 -4.276 -4.317 1.00 0.00 H new ATOM 0 HD11 ILE A 100 4.537 -4.618 -3.076 1.00 0.00 H new ATOM 0 HD12 ILE A 100 4.389 -3.105 -4.002 1.00 0.00 H new ATOM 0 HD13 ILE A 100 3.064 -3.629 -2.936 1.00 0.00 H new ATOM 615 N GLU A 101 -0.487 -4.420 -7.779 1.00 0.00 N ATOM 616 CA GLU A 101 -1.512 -3.691 -8.508 1.00 0.00 C ATOM 617 C GLU A 101 -2.774 -3.566 -7.670 1.00 0.00 C ATOM 618 O GLU A 101 -3.060 -4.418 -6.828 1.00 0.00 O ATOM 619 CB GLU A 101 -1.805 -4.355 -9.862 1.00 0.00 C ATOM 620 CG GLU A 101 -2.799 -5.513 -9.826 1.00 0.00 C ATOM 621 CD GLU A 101 -3.924 -5.323 -10.826 1.00 0.00 C ATOM 622 OE1 GLU A 101 -3.623 -5.108 -12.019 1.00 0.00 O ATOM 623 OE2 GLU A 101 -5.103 -5.388 -10.418 1.00 0.00 O ATOM 0 H GLU A 101 -0.764 -5.352 -7.470 1.00 0.00 H new ATOM 0 HA GLU A 101 -1.139 -2.687 -8.710 1.00 0.00 H new ATOM 0 HB2 GLU A 101 -2.184 -3.595 -10.545 1.00 0.00 H new ATOM 0 HB3 GLU A 101 -0.866 -4.718 -10.279 1.00 0.00 H new ATOM 0 HG2 GLU A 101 -2.277 -6.446 -10.039 1.00 0.00 H new ATOM 0 HG3 GLU A 101 -3.216 -5.603 -8.823 1.00 0.00 H new ATOM 630 N LEU A 102 -3.530 -2.509 -7.907 1.00 0.00 N ATOM 631 CA LEU A 102 -4.747 -2.275 -7.153 1.00 0.00 C ATOM 632 C LEU A 102 -5.903 -3.140 -7.640 1.00 0.00 C ATOM 633 O LEU A 102 -6.224 -3.163 -8.828 1.00 0.00 O ATOM 634 CB LEU A 102 -5.159 -0.804 -7.223 1.00 0.00 C ATOM 635 CG LEU A 102 -6.492 -0.512 -6.539 1.00 0.00 C ATOM 636 CD1 LEU A 102 -6.302 0.334 -5.299 1.00 0.00 C ATOM 637 CD2 LEU A 102 -7.475 0.137 -7.493 1.00 0.00 C ATOM 0 H LEU A 102 -3.323 -1.802 -8.613 1.00 0.00 H new ATOM 0 HA LEU A 102 -4.526 -2.547 -6.121 1.00 0.00 H new ATOM 0 HB2 LEU A 102 -4.382 -0.195 -6.762 1.00 0.00 H new ATOM 0 HB3 LEU A 102 -5.222 -0.502 -8.268 1.00 0.00 H new ATOM 0 HG LEU A 102 -6.913 -1.468 -6.229 1.00 0.00 H new ATOM 0 HD11 LEU A 102 -7.270 0.524 -4.836 1.00 0.00 H new ATOM 0 HD12 LEU A 102 -5.660 -0.193 -4.594 1.00 0.00 H new ATOM 0 HD13 LEU A 102 -5.839 1.282 -5.573 1.00 0.00 H new ATOM 0 HD21 LEU A 102 -8.413 0.331 -6.973 1.00 0.00 H new ATOM 0 HD22 LEU A 102 -7.061 1.077 -7.858 1.00 0.00 H new ATOM 0 HD23 LEU A 102 -7.659 -0.530 -8.336 1.00 0.00 H new ATOM 649 N ASP A 103 -6.527 -3.844 -6.705 1.00 0.00 N ATOM 650 CA ASP A 103 -7.680 -4.675 -7.014 1.00 0.00 C ATOM 651 C ASP A 103 -8.822 -3.784 -7.481 1.00 0.00 C ATOM 652 O ASP A 103 -8.972 -2.664 -6.996 1.00 0.00 O ATOM 653 CB ASP A 103 -8.117 -5.443 -5.771 1.00 0.00 C ATOM 654 CG ASP A 103 -9.349 -6.298 -6.010 1.00 0.00 C ATOM 655 OD1 ASP A 103 -9.310 -7.164 -6.909 1.00 0.00 O ATOM 656 OD2 ASP A 103 -10.352 -6.103 -5.291 1.00 0.00 O ATOM 0 H ASP A 103 -6.252 -3.855 -5.723 1.00 0.00 H new ATOM 0 HA ASP A 103 -7.415 -5.385 -7.797 1.00 0.00 H new ATOM 0 HB2 ASP A 103 -7.298 -6.080 -5.436 1.00 0.00 H new ATOM 0 HB3 ASP A 103 -8.321 -4.737 -4.966 1.00 0.00 H new ATOM 661 N LYS A 104 -9.626 -4.272 -8.414 1.00 0.00 N ATOM 662 CA LYS A 104 -10.746 -3.489 -8.924 1.00 0.00 C ATOM 663 C LYS A 104 -12.051 -3.891 -8.244 1.00 0.00 C ATOM 664 O LYS A 104 -12.874 -3.041 -7.905 1.00 0.00 O ATOM 665 CB LYS A 104 -10.870 -3.665 -10.438 1.00 0.00 C ATOM 666 CG LYS A 104 -9.666 -3.165 -11.221 1.00 0.00 C ATOM 667 CD LYS A 104 -9.623 -1.647 -11.281 1.00 0.00 C ATOM 668 CE LYS A 104 -9.078 -1.163 -12.616 1.00 0.00 C ATOM 669 NZ LYS A 104 -7.838 -1.889 -13.006 1.00 0.00 N ATOM 0 H LYS A 104 -9.527 -5.197 -8.831 1.00 0.00 H new ATOM 0 HA LYS A 104 -10.553 -2.440 -8.701 1.00 0.00 H new ATOM 0 HB2 LYS A 104 -11.021 -4.722 -10.659 1.00 0.00 H new ATOM 0 HB3 LYS A 104 -11.759 -3.137 -10.783 1.00 0.00 H new ATOM 0 HG2 LYS A 104 -8.752 -3.537 -10.758 1.00 0.00 H new ATOM 0 HG3 LYS A 104 -9.698 -3.568 -12.233 1.00 0.00 H new ATOM 0 HD2 LYS A 104 -10.625 -1.246 -11.128 1.00 0.00 H new ATOM 0 HD3 LYS A 104 -9.000 -1.266 -10.472 1.00 0.00 H new ATOM 0 HE2 LYS A 104 -9.836 -1.298 -13.388 1.00 0.00 H new ATOM 0 HE3 LYS A 104 -8.870 -0.095 -12.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 104 -7.291 -1.309 -13.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 104 -7.264 -2.075 -12.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 104 -8.091 -2.791 -13.458 1.00 0.00 H new ATOM 683 N SER A 105 -12.234 -5.193 -8.046 1.00 0.00 N ATOM 684 CA SER A 105 -13.441 -5.708 -7.409 1.00 0.00 C ATOM 685 C SER A 105 -13.670 -5.048 -6.054 1.00 0.00 C ATOM 686 O SER A 105 -14.809 -4.894 -5.610 1.00 0.00 O ATOM 687 CB SER A 105 -13.341 -7.224 -7.230 1.00 0.00 C ATOM 688 OG SER A 105 -12.386 -7.558 -6.235 1.00 0.00 O ATOM 0 H SER A 105 -11.562 -5.910 -8.318 1.00 0.00 H new ATOM 0 HA SER A 105 -14.286 -5.475 -8.057 1.00 0.00 H new ATOM 0 HB2 SER A 105 -14.316 -7.626 -6.953 1.00 0.00 H new ATOM 0 HB3 SER A 105 -13.062 -7.688 -8.176 1.00 0.00 H new ATOM 0 HG SER A 105 -11.775 -6.804 -6.102 1.00 0.00 H new ATOM 694 N ALA A 106 -12.580 -4.658 -5.404 1.00 0.00 N ATOM 695 CA ALA A 106 -12.650 -4.025 -4.093 1.00 0.00 C ATOM 696 C ALA A 106 -13.690 -2.910 -4.060 1.00 0.00 C ATOM 697 O ALA A 106 -13.996 -2.293 -5.081 1.00 0.00 O ATOM 698 CB ALA A 106 -11.286 -3.485 -3.692 1.00 0.00 C ATOM 0 H ALA A 106 -11.633 -4.770 -5.766 1.00 0.00 H new ATOM 0 HA ALA A 106 -12.957 -4.786 -3.376 1.00 0.00 H new ATOM 0 HB1 ALA A 106 -11.355 -3.015 -2.711 1.00 0.00 H new ATOM 0 HB2 ALA A 106 -10.568 -4.304 -3.653 1.00 0.00 H new ATOM 0 HB3 ALA A 106 -10.957 -2.748 -4.425 1.00 0.00 H new ATOM 704 N ARG A 107 -14.224 -2.663 -2.872 1.00 0.00 N ATOM 705 CA ARG A 107 -15.228 -1.628 -2.671 1.00 0.00 C ATOM 706 C ARG A 107 -14.733 -0.602 -1.660 1.00 0.00 C ATOM 707 O ARG A 107 -15.527 0.075 -1.006 1.00 0.00 O ATOM 708 CB ARG A 107 -16.526 -2.256 -2.168 1.00 0.00 C ATOM 709 CG ARG A 107 -16.331 -3.110 -0.924 1.00 0.00 C ATOM 710 CD ARG A 107 -17.618 -3.237 -0.129 1.00 0.00 C ATOM 711 NE ARG A 107 -18.277 -1.942 0.043 1.00 0.00 N ATOM 712 CZ ARG A 107 -18.202 -1.186 1.142 1.00 0.00 C ATOM 713 NH1 ARG A 107 -17.493 -1.573 2.198 1.00 0.00 N ATOM 714 NH2 ARG A 107 -18.841 -0.025 1.181 1.00 0.00 N ATOM 0 H ARG A 107 -13.975 -3.172 -2.024 1.00 0.00 H new ATOM 0 HA ARG A 107 -15.411 -1.129 -3.623 1.00 0.00 H new ATOM 0 HB2 ARG A 107 -17.245 -1.466 -1.950 1.00 0.00 H new ATOM 0 HB3 ARG A 107 -16.957 -2.870 -2.959 1.00 0.00 H new ATOM 0 HG2 ARG A 107 -15.981 -4.101 -1.213 1.00 0.00 H new ATOM 0 HG3 ARG A 107 -15.556 -2.669 -0.296 1.00 0.00 H new ATOM 0 HD2 ARG A 107 -18.294 -3.925 -0.638 1.00 0.00 H new ATOM 0 HD3 ARG A 107 -17.401 -3.668 0.848 1.00 0.00 H new ATOM 0 HE ARG A 107 -18.836 -1.590 -0.734 1.00 0.00 H new ATOM 0 HH11 ARG A 107 -16.993 -2.462 2.179 1.00 0.00 H new ATOM 0 HH12 ARG A 107 -17.449 -0.981 3.027 1.00 0.00 H new ATOM 0 HH21 ARG A 107 -19.385 0.285 0.376 1.00 0.00 H new ATOM 0 HH22 ARG A 107 -18.789 0.558 2.016 1.00 0.00 H new ATOM 728 N HIS A 108 -13.416 -0.489 -1.538 1.00 0.00 N ATOM 729 CA HIS A 108 -12.826 0.437 -0.587 1.00 0.00 C ATOM 730 C HIS A 108 -11.339 0.642 -0.863 1.00 0.00 C ATOM 731 O HIS A 108 -10.688 -0.203 -1.477 1.00 0.00 O ATOM 732 CB HIS A 108 -13.020 -0.103 0.828 1.00 0.00 C ATOM 733 CG HIS A 108 -12.334 -1.418 1.063 1.00 0.00 C ATOM 734 ND1 HIS A 108 -10.967 -1.575 1.007 1.00 0.00 N ATOM 735 CD2 HIS A 108 -12.837 -2.644 1.347 1.00 0.00 C ATOM 736 CE1 HIS A 108 -10.656 -2.837 1.247 1.00 0.00 C ATOM 737 NE2 HIS A 108 -11.773 -3.507 1.456 1.00 0.00 N ATOM 0 H HIS A 108 -12.742 -1.025 -2.084 1.00 0.00 H new ATOM 0 HA HIS A 108 -13.323 1.402 -0.690 1.00 0.00 H new ATOM 0 HB2 HIS A 108 -12.643 0.628 1.543 1.00 0.00 H new ATOM 0 HB3 HIS A 108 -14.086 -0.218 1.022 1.00 0.00 H new ATOM 0 HD2 HIS A 108 -13.880 -2.896 1.466 1.00 0.00 H new ATOM 0 HE1 HIS A 108 -9.658 -3.249 1.268 1.00 0.00 H new ATOM 0 HE2 HIS A 108 -11.837 -4.503 1.665 1.00 0.00 H new ATOM 746 N LEU A 109 -10.810 1.772 -0.405 1.00 0.00 N ATOM 747 CA LEU A 109 -9.399 2.086 -0.588 1.00 0.00 C ATOM 748 C LEU A 109 -8.695 2.184 0.762 1.00 0.00 C ATOM 749 O LEU A 109 -8.358 3.275 1.224 1.00 0.00 O ATOM 750 CB LEU A 109 -9.230 3.392 -1.365 1.00 0.00 C ATOM 751 CG LEU A 109 -9.738 3.360 -2.807 1.00 0.00 C ATOM 752 CD1 LEU A 109 -9.621 4.736 -3.442 1.00 0.00 C ATOM 753 CD2 LEU A 109 -8.968 2.329 -3.621 1.00 0.00 C ATOM 0 H LEU A 109 -11.339 2.486 0.096 1.00 0.00 H new ATOM 0 HA LEU A 109 -8.944 1.280 -1.164 1.00 0.00 H new ATOM 0 HB2 LEU A 109 -9.752 4.185 -0.830 1.00 0.00 H new ATOM 0 HB3 LEU A 109 -8.173 3.657 -1.375 1.00 0.00 H new ATOM 0 HG LEU A 109 -10.790 3.074 -2.796 1.00 0.00 H new ATOM 0 HD11 LEU A 109 -9.987 4.696 -4.468 1.00 0.00 H new ATOM 0 HD12 LEU A 109 -10.215 5.451 -2.873 1.00 0.00 H new ATOM 0 HD13 LEU A 109 -8.577 5.050 -3.441 1.00 0.00 H new ATOM 0 HD21 LEU A 109 -9.343 2.320 -4.645 1.00 0.00 H new ATOM 0 HD22 LEU A 109 -7.909 2.586 -3.625 1.00 0.00 H new ATOM 0 HD23 LEU A 109 -9.101 1.342 -3.177 1.00 0.00 H new ATOM 765 N TYR A 110 -8.485 1.034 1.389 1.00 0.00 N ATOM 766 CA TYR A 110 -7.820 0.966 2.684 1.00 0.00 C ATOM 767 C TYR A 110 -6.744 -0.108 2.659 1.00 0.00 C ATOM 768 O TYR A 110 -7.046 -1.301 2.613 1.00 0.00 O ATOM 769 CB TYR A 110 -8.820 0.661 3.803 1.00 0.00 C ATOM 770 CG TYR A 110 -9.815 1.768 4.059 1.00 0.00 C ATOM 771 CD1 TYR A 110 -9.498 2.842 4.882 1.00 0.00 C ATOM 772 CD2 TYR A 110 -11.073 1.733 3.482 1.00 0.00 C ATOM 773 CE1 TYR A 110 -10.413 3.850 5.118 1.00 0.00 C ATOM 774 CE2 TYR A 110 -11.994 2.738 3.712 1.00 0.00 C ATOM 775 CZ TYR A 110 -11.659 3.794 4.531 1.00 0.00 C ATOM 776 OH TYR A 110 -12.571 4.798 4.763 1.00 0.00 O ATOM 0 H TYR A 110 -8.769 0.127 1.017 1.00 0.00 H new ATOM 0 HA TYR A 110 -7.366 1.937 2.881 1.00 0.00 H new ATOM 0 HB2 TYR A 110 -9.363 -0.250 3.552 1.00 0.00 H new ATOM 0 HB3 TYR A 110 -8.270 0.461 4.723 1.00 0.00 H new ATOM 0 HD1 TYR A 110 -8.523 2.889 5.344 1.00 0.00 H new ATOM 0 HD2 TYR A 110 -11.340 0.906 2.841 1.00 0.00 H new ATOM 0 HE1 TYR A 110 -10.153 4.679 5.760 1.00 0.00 H new ATOM 0 HE2 TYR A 110 -12.970 2.696 3.252 1.00 0.00 H new ATOM 0 HH TYR A 110 -13.399 4.607 4.274 1.00 0.00 H new ATOM 786 N ILE A 111 -5.492 0.320 2.680 1.00 0.00 N ATOM 787 CA ILE A 111 -4.377 -0.610 2.660 1.00 0.00 C ATOM 788 C ILE A 111 -3.935 -0.958 4.073 1.00 0.00 C ATOM 789 O ILE A 111 -4.292 -0.278 5.034 1.00 0.00 O ATOM 790 CB ILE A 111 -3.176 -0.032 1.891 1.00 0.00 C ATOM 791 CG1 ILE A 111 -2.652 1.221 2.594 1.00 0.00 C ATOM 792 CG2 ILE A 111 -3.569 0.283 0.456 1.00 0.00 C ATOM 793 CD1 ILE A 111 -1.361 1.747 2.007 1.00 0.00 C ATOM 0 H ILE A 111 -5.224 1.304 2.711 1.00 0.00 H new ATOM 0 HA ILE A 111 -4.724 -1.511 2.153 1.00 0.00 H new ATOM 0 HB ILE A 111 -2.380 -0.776 1.873 1.00 0.00 H new ATOM 0 HG12 ILE A 111 -3.411 2.002 2.541 1.00 0.00 H new ATOM 0 HG13 ILE A 111 -2.498 0.998 3.650 1.00 0.00 H new ATOM 0 HG21 ILE A 111 -2.709 0.691 -0.075 1.00 0.00 H new ATOM 0 HG22 ILE A 111 -3.902 -0.629 -0.039 1.00 0.00 H new ATOM 0 HG23 ILE A 111 -4.378 1.013 0.452 1.00 0.00 H new ATOM 0 HD11 ILE A 111 -1.048 2.636 2.554 1.00 0.00 H new ATOM 0 HD12 ILE A 111 -0.588 0.982 2.084 1.00 0.00 H new ATOM 0 HD13 ILE A 111 -1.515 2.002 0.959 1.00 0.00 H new ATOM 805 N CYS A 112 -3.159 -2.026 4.192 1.00 0.00 N ATOM 806 CA CYS A 112 -2.659 -2.462 5.487 1.00 0.00 C ATOM 807 C CYS A 112 -1.397 -1.692 5.858 1.00 0.00 C ATOM 808 O CYS A 112 -0.750 -1.092 4.999 1.00 0.00 O ATOM 809 CB CYS A 112 -2.376 -3.967 5.471 1.00 0.00 C ATOM 810 SG CYS A 112 -1.385 -4.520 4.065 1.00 0.00 S ATOM 0 H CYS A 112 -2.862 -2.606 3.407 1.00 0.00 H new ATOM 0 HA CYS A 112 -3.423 -2.259 6.237 1.00 0.00 H new ATOM 0 HB2 CYS A 112 -1.861 -4.238 6.393 1.00 0.00 H new ATOM 0 HB3 CYS A 112 -3.325 -4.504 5.466 1.00 0.00 H new ATOM 0 HG CYS A 112 -2.078 -4.400 2.972 1.00 0.00 H new ATOM 815 N ASP A 113 -1.057 -1.704 7.141 1.00 0.00 N ATOM 816 CA ASP A 113 0.131 -1.007 7.620 1.00 0.00 C ATOM 817 C ASP A 113 1.383 -1.562 6.951 1.00 0.00 C ATOM 818 O ASP A 113 2.323 -0.825 6.655 1.00 0.00 O ATOM 819 CB ASP A 113 0.246 -1.148 9.139 1.00 0.00 C ATOM 820 CG ASP A 113 0.284 0.192 9.847 1.00 0.00 C ATOM 821 OD1 ASP A 113 1.393 0.745 10.011 1.00 0.00 O ATOM 822 OD2 ASP A 113 -0.793 0.688 10.238 1.00 0.00 O ATOM 0 H ASP A 113 -1.585 -2.187 7.867 1.00 0.00 H new ATOM 0 HA ASP A 113 0.038 0.049 7.365 1.00 0.00 H new ATOM 0 HB2 ASP A 113 -0.598 -1.728 9.511 1.00 0.00 H new ATOM 0 HB3 ASP A 113 1.149 -1.708 9.381 1.00 0.00 H new ATOM 827 N TYR A 114 1.375 -2.868 6.709 1.00 0.00 N ATOM 828 CA TYR A 114 2.502 -3.549 6.082 1.00 0.00 C ATOM 829 C TYR A 114 2.959 -2.836 4.812 1.00 0.00 C ATOM 830 O TYR A 114 4.088 -2.352 4.736 1.00 0.00 O ATOM 831 CB TYR A 114 2.108 -4.994 5.758 1.00 0.00 C ATOM 832 CG TYR A 114 3.121 -5.744 4.922 1.00 0.00 C ATOM 833 CD1 TYR A 114 4.368 -6.075 5.435 1.00 0.00 C ATOM 834 CD2 TYR A 114 2.824 -6.127 3.620 1.00 0.00 C ATOM 835 CE1 TYR A 114 5.292 -6.768 4.675 1.00 0.00 C ATOM 836 CE2 TYR A 114 3.742 -6.819 2.853 1.00 0.00 C ATOM 837 CZ TYR A 114 4.974 -7.137 3.385 1.00 0.00 C ATOM 838 OH TYR A 114 5.889 -7.828 2.625 1.00 0.00 O ATOM 0 H TYR A 114 0.593 -3.481 6.940 1.00 0.00 H new ATOM 0 HA TYR A 114 3.337 -3.539 6.783 1.00 0.00 H new ATOM 0 HB2 TYR A 114 1.954 -5.534 6.692 1.00 0.00 H new ATOM 0 HB3 TYR A 114 1.153 -4.988 5.232 1.00 0.00 H new ATOM 0 HD1 TYR A 114 4.620 -5.786 6.445 1.00 0.00 H new ATOM 0 HD2 TYR A 114 1.860 -5.880 3.200 1.00 0.00 H new ATOM 0 HE1 TYR A 114 6.257 -7.019 5.089 1.00 0.00 H new ATOM 0 HE2 TYR A 114 3.496 -7.109 1.842 1.00 0.00 H new ATOM 0 HH TYR A 114 5.508 -8.012 1.741 1.00 0.00 H new ATOM 848 N HIS A 115 2.076 -2.762 3.823 1.00 0.00 N ATOM 849 CA HIS A 115 2.408 -2.119 2.557 1.00 0.00 C ATOM 850 C HIS A 115 2.676 -0.628 2.740 1.00 0.00 C ATOM 851 O HIS A 115 3.448 -0.035 1.986 1.00 0.00 O ATOM 852 CB HIS A 115 1.292 -2.339 1.533 1.00 0.00 C ATOM 853 CG HIS A 115 1.313 -3.705 0.915 1.00 0.00 C ATOM 854 ND1 HIS A 115 0.186 -4.489 0.865 1.00 0.00 N ATOM 855 CD2 HIS A 115 2.341 -4.372 0.334 1.00 0.00 C ATOM 856 CE1 HIS A 115 0.548 -5.606 0.261 1.00 0.00 C ATOM 857 NE2 HIS A 115 1.846 -5.583 -0.079 1.00 0.00 N ATOM 0 H HIS A 115 1.129 -3.137 3.872 1.00 0.00 H new ATOM 0 HA HIS A 115 3.323 -2.579 2.183 1.00 0.00 H new ATOM 0 HB2 HIS A 115 0.328 -2.182 2.017 1.00 0.00 H new ATOM 0 HB3 HIS A 115 1.379 -1.590 0.745 1.00 0.00 H new ATOM 0 HD1 HIS A 115 -0.741 -4.256 1.222 1.00 0.00 H new ATOM 0 HD2 HIS A 115 3.355 -4.018 0.219 1.00 0.00 H new ATOM 0 HE1 HIS A 115 -0.117 -6.434 0.065 1.00 0.00 H new ATOM 865 N LYS A 116 2.046 -0.021 3.742 1.00 0.00 N ATOM 866 CA LYS A 116 2.243 1.403 4.001 1.00 0.00 C ATOM 867 C LYS A 116 3.700 1.685 4.342 1.00 0.00 C ATOM 868 O LYS A 116 4.347 2.518 3.711 1.00 0.00 O ATOM 869 CB LYS A 116 1.352 1.874 5.153 1.00 0.00 C ATOM 870 CG LYS A 116 1.470 3.364 5.433 1.00 0.00 C ATOM 871 CD LYS A 116 1.222 3.684 6.899 1.00 0.00 C ATOM 872 CE LYS A 116 2.342 3.156 7.782 1.00 0.00 C ATOM 873 NZ LYS A 116 3.683 3.579 7.290 1.00 0.00 N ATOM 0 H LYS A 116 1.402 -0.486 4.382 1.00 0.00 H new ATOM 0 HA LYS A 116 1.972 1.948 3.097 1.00 0.00 H new ATOM 0 HB2 LYS A 116 0.314 1.636 4.921 1.00 0.00 H new ATOM 0 HB3 LYS A 116 1.612 1.320 6.055 1.00 0.00 H new ATOM 0 HG2 LYS A 116 2.464 3.710 5.148 1.00 0.00 H new ATOM 0 HG3 LYS A 116 0.755 3.908 4.816 1.00 0.00 H new ATOM 0 HD2 LYS A 116 1.134 4.763 7.027 1.00 0.00 H new ATOM 0 HD3 LYS A 116 0.274 3.247 7.212 1.00 0.00 H new ATOM 0 HE2 LYS A 116 2.200 3.514 8.802 1.00 0.00 H new ATOM 0 HE3 LYS A 116 2.295 2.068 7.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 116 4.404 3.347 8.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 116 3.900 3.081 6.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 116 3.683 4.605 7.120 1.00 0.00 H new ATOM 887 N ASN A 117 4.210 0.970 5.340 1.00 0.00 N ATOM 888 CA ASN A 117 5.591 1.128 5.780 1.00 0.00 C ATOM 889 C ASN A 117 6.562 0.669 4.694 1.00 0.00 C ATOM 890 O ASN A 117 7.582 1.311 4.442 1.00 0.00 O ATOM 891 CB ASN A 117 5.812 0.324 7.072 1.00 0.00 C ATOM 892 CG ASN A 117 7.279 0.135 7.423 1.00 0.00 C ATOM 893 OD1 ASN A 117 7.859 0.917 8.175 1.00 0.00 O ATOM 894 ND2 ASN A 117 7.887 -0.909 6.868 1.00 0.00 N ATOM 0 H ASN A 117 3.682 0.271 5.862 1.00 0.00 H new ATOM 0 HA ASN A 117 5.781 2.183 5.975 1.00 0.00 H new ATOM 0 HB2 ASN A 117 5.311 0.831 7.897 1.00 0.00 H new ATOM 0 HB3 ASN A 117 5.342 -0.654 6.967 1.00 0.00 H new ATOM 0 HD21 ASN A 117 8.873 -1.087 7.060 1.00 0.00 H new ATOM 0 HD22 ASN A 117 7.368 -1.532 6.250 1.00 0.00 H new ATOM 901 N LEU A 118 6.233 -0.447 4.063 1.00 0.00 N ATOM 902 CA LEU A 118 7.069 -1.019 3.018 1.00 0.00 C ATOM 903 C LEU A 118 7.232 -0.062 1.837 1.00 0.00 C ATOM 904 O LEU A 118 8.328 0.093 1.300 1.00 0.00 O ATOM 905 CB LEU A 118 6.452 -2.337 2.541 1.00 0.00 C ATOM 906 CG LEU A 118 7.416 -3.318 1.870 1.00 0.00 C ATOM 907 CD1 LEU A 118 6.751 -4.673 1.689 1.00 0.00 C ATOM 908 CD2 LEU A 118 7.891 -2.776 0.530 1.00 0.00 C ATOM 0 H LEU A 118 5.385 -0.979 4.258 1.00 0.00 H new ATOM 0 HA LEU A 118 8.060 -1.199 3.435 1.00 0.00 H new ATOM 0 HB2 LEU A 118 5.995 -2.834 3.397 1.00 0.00 H new ATOM 0 HB3 LEU A 118 5.650 -2.108 1.840 1.00 0.00 H new ATOM 0 HG LEU A 118 8.285 -3.440 2.516 1.00 0.00 H new ATOM 0 HD11 LEU A 118 7.449 -5.360 1.211 1.00 0.00 H new ATOM 0 HD12 LEU A 118 6.462 -5.069 2.662 1.00 0.00 H new ATOM 0 HD13 LEU A 118 5.865 -4.563 1.064 1.00 0.00 H new ATOM 0 HD21 LEU A 118 8.575 -3.490 0.071 1.00 0.00 H new ATOM 0 HD22 LEU A 118 7.033 -2.622 -0.125 1.00 0.00 H new ATOM 0 HD23 LEU A 118 8.405 -1.827 0.683 1.00 0.00 H new ATOM 920 N ILE A 119 6.143 0.592 1.451 1.00 0.00 N ATOM 921 CA ILE A 119 6.161 1.502 0.309 1.00 0.00 C ATOM 922 C ILE A 119 6.693 2.895 0.659 1.00 0.00 C ATOM 923 O ILE A 119 7.603 3.402 0.002 1.00 0.00 O ATOM 924 CB ILE A 119 4.747 1.627 -0.305 1.00 0.00 C ATOM 925 CG1 ILE A 119 4.270 0.261 -0.803 1.00 0.00 C ATOM 926 CG2 ILE A 119 4.728 2.640 -1.441 1.00 0.00 C ATOM 927 CD1 ILE A 119 2.858 0.271 -1.344 1.00 0.00 C ATOM 0 H ILE A 119 5.236 0.510 1.911 1.00 0.00 H new ATOM 0 HA ILE A 119 6.847 1.067 -0.418 1.00 0.00 H new ATOM 0 HB ILE A 119 4.068 1.981 0.471 1.00 0.00 H new ATOM 0 HG12 ILE A 119 4.946 -0.088 -1.583 1.00 0.00 H new ATOM 0 HG13 ILE A 119 4.331 -0.456 0.016 1.00 0.00 H new ATOM 0 HG21 ILE A 119 3.721 2.706 -1.853 1.00 0.00 H new ATOM 0 HG22 ILE A 119 5.030 3.617 -1.063 1.00 0.00 H new ATOM 0 HG23 ILE A 119 5.419 2.324 -2.222 1.00 0.00 H new ATOM 0 HD11 ILE A 119 2.589 -0.731 -1.678 1.00 0.00 H new ATOM 0 HD12 ILE A 119 2.170 0.589 -0.560 1.00 0.00 H new ATOM 0 HD13 ILE A 119 2.795 0.963 -2.184 1.00 0.00 H new ATOM 939 N GLN A 120 6.123 3.510 1.684 1.00 0.00 N ATOM 940 CA GLN A 120 6.519 4.856 2.098 1.00 0.00 C ATOM 941 C GLN A 120 8.006 4.970 2.439 1.00 0.00 C ATOM 942 O GLN A 120 8.585 6.052 2.322 1.00 0.00 O ATOM 943 CB GLN A 120 5.700 5.287 3.318 1.00 0.00 C ATOM 944 CG GLN A 120 4.452 6.076 2.982 1.00 0.00 C ATOM 945 CD GLN A 120 4.692 7.572 2.980 1.00 0.00 C ATOM 946 OE1 GLN A 120 5.546 8.077 3.711 1.00 0.00 O ATOM 947 NE2 GLN A 120 3.937 8.294 2.163 1.00 0.00 N ATOM 0 H GLN A 120 5.380 3.099 2.250 1.00 0.00 H new ATOM 0 HA GLN A 120 6.327 5.508 1.246 1.00 0.00 H new ATOM 0 HB2 GLN A 120 5.414 4.399 3.881 1.00 0.00 H new ATOM 0 HB3 GLN A 120 6.332 5.889 3.971 1.00 0.00 H new ATOM 0 HG2 GLN A 120 4.085 5.769 2.002 1.00 0.00 H new ATOM 0 HG3 GLN A 120 3.671 5.838 3.704 1.00 0.00 H new ATOM 0 HE21 GLN A 120 3.241 7.837 1.574 1.00 0.00 H new ATOM 0 HE22 GLN A 120 4.052 9.307 2.124 1.00 0.00 H new ATOM 956 N SER A 121 8.633 3.869 2.847 1.00 0.00 N ATOM 957 CA SER A 121 10.024 3.910 3.259 1.00 0.00 C ATOM 958 C SER A 121 10.998 3.200 2.310 1.00 0.00 C ATOM 959 O SER A 121 11.667 2.246 2.706 1.00 0.00 O ATOM 960 CB SER A 121 10.124 3.298 4.648 1.00 0.00 C ATOM 961 OG SER A 121 9.758 4.234 5.647 1.00 0.00 O ATOM 0 H SER A 121 8.200 2.947 2.899 1.00 0.00 H new ATOM 0 HA SER A 121 10.326 4.957 3.247 1.00 0.00 H new ATOM 0 HB2 SER A 121 9.477 2.423 4.711 1.00 0.00 H new ATOM 0 HB3 SER A 121 11.143 2.954 4.824 1.00 0.00 H new ATOM 0 HG SER A 121 9.829 3.815 6.530 1.00 0.00 H new