USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=17 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 117 ASN : amide:sc= 0.133 K(o=0.27,f=-0.23) USER MOD Set 1.2: A 121 SER OG : rot 135:sc= 0.139 USER MOD Set 2.1: A 116 LYS NZ :NH3+ 142:sc=-0.00193 (180deg=-0.689) USER MOD Set 2.2: A 120 GLN : amide:sc= 0.194 K(o=0.19,f=-1.5) USER MOD Set 3.1: A 67 CYS SG : rot 118:sc= 1.74 USER MOD Set 3.2: A 76 CYS SG : rot -80:sc= 0.5 USER MOD Set 3.3: A 112 CYS SG : rot -151:sc= 0.796 USER MOD Set 3.4: A 115 HIS : no HE2:sc= -0.185 X(o=2.8,f=2.9) USER MOD Single : A 65 GLN : amide:sc= -1.42 K(o=-1.4,f=-0.17) USER MOD Single : A 68 CYS SG : rot 180:sc= 0 USER MOD Single : A 82 ASN : amide:sc= 0.188 X(o=0.19,f=-0.035) USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD Single : A 86 SER OG : rot -73:sc= -0.415 USER MOD Single : A 87 LYS NZ :NH3+ 168:sc= -1.84! (180deg=-2.76!) USER MOD Single : A 90 GLN : amide:sc= -0.718 K(o=-0.72,f=-2.3!) USER MOD Single : A 91 LYS NZ :NH3+ 178:sc= -0.988 (180deg=-1.01) USER MOD Single : A 92 SER OG : rot 156:sc= -0.0368 USER MOD Single : A 94 SER OG : rot 180:sc= 0 USER MOD Single : A 95 GLN : amide:sc= -0.512 X(o=-0.51,f=-0.24) USER MOD Single : A 96 LYS NZ :NH3+ 180:sc= -1.45 (180deg=-1.45) USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 LYS NZ :NH3+ -163:sc=-0.00304 (180deg=-0.322) USER MOD Single : A 104 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 105 SER OG : rot 84:sc= 0.383 USER MOD Single : A 108 HIS : no HD1:sc= -0.602 K(o=-0.6,f=-2.9!) USER MOD Single : A 110 TYR OH : rot 180:sc= 0 USER MOD Single : A 114 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 45 N GLN A 65 -11.148 -4.797 8.199 1.00 0.00 N ATOM 46 CA GLN A 65 -11.164 -5.245 6.814 1.00 0.00 C ATOM 47 C GLN A 65 -9.830 -5.863 6.415 1.00 0.00 C ATOM 48 O GLN A 65 -8.954 -6.075 7.252 1.00 0.00 O ATOM 49 CB GLN A 65 -11.504 -4.074 5.890 1.00 0.00 C ATOM 50 CG GLN A 65 -12.586 -3.163 6.458 1.00 0.00 C ATOM 51 CD GLN A 65 -12.112 -1.745 6.741 1.00 0.00 C ATOM 52 OE1 GLN A 65 -12.896 -0.800 6.670 1.00 0.00 O ATOM 53 NE2 GLN A 65 -10.838 -1.584 7.088 1.00 0.00 N ATOM 0 HA GLN A 65 -11.930 -6.014 6.715 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -10.603 -3.489 5.707 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -11.833 -4.462 4.926 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -13.419 -3.124 5.757 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -12.967 -3.599 7.381 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -10.217 -2.391 7.136 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -10.482 -0.653 7.306 1.00 0.00 H new ATOM 62 N LEU A 66 -9.690 -6.157 5.127 1.00 0.00 N ATOM 63 CA LEU A 66 -8.469 -6.755 4.610 1.00 0.00 C ATOM 64 C LEU A 66 -7.801 -5.838 3.592 1.00 0.00 C ATOM 65 O LEU A 66 -8.383 -4.845 3.155 1.00 0.00 O ATOM 66 CB LEU A 66 -8.770 -8.114 3.976 1.00 0.00 C ATOM 67 CG LEU A 66 -9.538 -9.090 4.870 1.00 0.00 C ATOM 68 CD1 LEU A 66 -9.604 -10.466 4.227 1.00 0.00 C ATOM 69 CD2 LEU A 66 -8.892 -9.171 6.246 1.00 0.00 C ATOM 0 H LEU A 66 -10.409 -5.990 4.423 1.00 0.00 H new ATOM 0 HA LEU A 66 -7.782 -6.898 5.445 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -9.344 -7.953 3.063 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -7.828 -8.578 3.683 1.00 0.00 H new ATOM 0 HG LEU A 66 -10.556 -8.720 4.989 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -10.154 -11.146 4.878 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -10.112 -10.394 3.265 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -8.594 -10.846 4.076 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -9.450 -9.869 6.870 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -7.863 -9.517 6.145 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -8.899 -8.185 6.710 1.00 0.00 H new ATOM 81 N CYS A 67 -6.576 -6.184 3.218 1.00 0.00 N ATOM 82 CA CYS A 67 -5.809 -5.405 2.253 1.00 0.00 C ATOM 83 C CYS A 67 -6.453 -5.458 0.866 1.00 0.00 C ATOM 84 O CYS A 67 -7.106 -6.441 0.517 1.00 0.00 O ATOM 85 CB CYS A 67 -4.382 -5.948 2.187 1.00 0.00 C ATOM 86 SG CYS A 67 -3.208 -4.868 1.344 1.00 0.00 S ATOM 0 H CYS A 67 -6.088 -7.007 3.572 1.00 0.00 H new ATOM 0 HA CYS A 67 -5.794 -4.364 2.577 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -4.028 -6.127 3.202 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -4.397 -6.913 1.680 1.00 0.00 H new ATOM 0 HG CYS A 67 -2.280 -4.502 2.177 1.00 0.00 H new ATOM 91 N CYS A 68 -6.269 -4.394 0.078 1.00 0.00 N ATOM 92 CA CYS A 68 -6.828 -4.336 -1.274 1.00 0.00 C ATOM 93 C CYS A 68 -5.743 -4.523 -2.339 1.00 0.00 C ATOM 94 O CYS A 68 -6.042 -4.580 -3.531 1.00 0.00 O ATOM 95 CB CYS A 68 -7.558 -3.012 -1.516 1.00 0.00 C ATOM 96 SG CYS A 68 -6.472 -1.572 -1.611 1.00 0.00 S ATOM 0 H CYS A 68 -5.740 -3.566 0.352 1.00 0.00 H new ATOM 0 HA CYS A 68 -7.543 -5.155 -1.356 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -8.125 -3.087 -2.444 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -8.279 -2.856 -0.714 1.00 0.00 H new ATOM 0 HG CYS A 68 -7.184 -0.505 -1.820 1.00 0.00 H new ATOM 102 N LEU A 69 -4.485 -4.593 -1.911 1.00 0.00 N ATOM 103 CA LEU A 69 -3.375 -4.792 -2.833 1.00 0.00 C ATOM 104 C LEU A 69 -3.028 -6.273 -2.916 1.00 0.00 C ATOM 105 O LEU A 69 -3.275 -7.031 -1.977 1.00 0.00 O ATOM 106 CB LEU A 69 -2.149 -3.996 -2.382 1.00 0.00 C ATOM 107 CG LEU A 69 -2.353 -2.484 -2.285 1.00 0.00 C ATOM 108 CD1 LEU A 69 -1.111 -1.816 -1.716 1.00 0.00 C ATOM 109 CD2 LEU A 69 -2.694 -1.902 -3.649 1.00 0.00 C ATOM 0 H LEU A 69 -4.211 -4.515 -0.932 1.00 0.00 H new ATOM 0 HA LEU A 69 -3.676 -4.436 -3.818 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -1.834 -4.367 -1.407 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -1.333 -4.192 -3.077 1.00 0.00 H new ATOM 0 HG LEU A 69 -3.188 -2.292 -1.611 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -1.273 -0.740 -1.654 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.909 -2.211 -0.720 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -0.259 -2.018 -2.366 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -2.836 -0.825 -3.560 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -1.880 -2.105 -4.345 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -3.611 -2.359 -4.021 1.00 0.00 H new ATOM 121 N ARG A 70 -2.455 -6.681 -4.039 1.00 0.00 N ATOM 122 CA ARG A 70 -2.082 -8.075 -4.239 1.00 0.00 C ATOM 123 C ARG A 70 -0.604 -8.199 -4.580 1.00 0.00 C ATOM 124 O ARG A 70 -0.122 -7.573 -5.522 1.00 0.00 O ATOM 125 CB ARG A 70 -2.919 -8.684 -5.363 1.00 0.00 C ATOM 126 CG ARG A 70 -4.407 -8.408 -5.236 1.00 0.00 C ATOM 127 CD ARG A 70 -5.179 -9.024 -6.390 1.00 0.00 C ATOM 128 NE ARG A 70 -4.831 -10.429 -6.583 1.00 0.00 N ATOM 129 CZ ARG A 70 -5.054 -11.096 -7.708 1.00 0.00 C ATOM 130 NH1 ARG A 70 -5.636 -10.493 -8.736 1.00 0.00 N ATOM 131 NH2 ARG A 70 -4.695 -12.368 -7.808 1.00 0.00 N ATOM 0 H ARG A 70 -2.238 -6.068 -4.825 1.00 0.00 H new ATOM 0 HA ARG A 70 -2.271 -8.613 -3.310 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -2.567 -8.294 -6.318 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -2.759 -9.762 -5.380 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -4.775 -8.811 -4.292 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -4.580 -7.332 -5.212 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -6.249 -8.937 -6.200 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -4.971 -8.469 -7.305 1.00 0.00 H new ATOM 0 HE ARG A 70 -4.391 -10.926 -5.808 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -5.913 -9.514 -8.663 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -5.806 -11.008 -9.600 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -4.247 -12.835 -7.020 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -4.867 -12.880 -8.673 1.00 0.00 H new ATOM 145 N GLU A 71 0.114 -9.007 -3.810 1.00 0.00 N ATOM 146 CA GLU A 71 1.535 -9.210 -4.053 1.00 0.00 C ATOM 147 C GLU A 71 1.767 -10.542 -4.759 1.00 0.00 C ATOM 148 O GLU A 71 1.627 -11.609 -4.161 1.00 0.00 O ATOM 149 CB GLU A 71 2.322 -9.151 -2.742 1.00 0.00 C ATOM 150 CG GLU A 71 3.816 -8.961 -2.945 1.00 0.00 C ATOM 151 CD GLU A 71 4.494 -8.328 -1.745 1.00 0.00 C ATOM 152 OE1 GLU A 71 4.315 -7.109 -1.539 1.00 0.00 O ATOM 153 OE2 GLU A 71 5.204 -9.050 -1.015 1.00 0.00 O ATOM 0 H GLU A 71 -0.261 -9.529 -3.018 1.00 0.00 H new ATOM 0 HA GLU A 71 1.892 -8.408 -4.700 1.00 0.00 H new ATOM 0 HB2 GLU A 71 1.938 -8.333 -2.133 1.00 0.00 H new ATOM 0 HB3 GLU A 71 2.153 -10.071 -2.183 1.00 0.00 H new ATOM 0 HG2 GLU A 71 4.277 -9.928 -3.149 1.00 0.00 H new ATOM 0 HG3 GLU A 71 3.983 -8.337 -3.823 1.00 0.00 H new ATOM 160 N ASP A 72 2.110 -10.466 -6.042 1.00 0.00 N ATOM 161 CA ASP A 72 2.356 -11.655 -6.852 1.00 0.00 C ATOM 162 C ASP A 72 1.125 -12.552 -6.891 1.00 0.00 C ATOM 163 O ASP A 72 1.224 -13.769 -6.734 1.00 0.00 O ATOM 164 CB ASP A 72 3.555 -12.434 -6.312 1.00 0.00 C ATOM 165 CG ASP A 72 4.857 -11.678 -6.488 1.00 0.00 C ATOM 166 OD1 ASP A 72 5.494 -11.832 -7.551 1.00 0.00 O ATOM 167 OD2 ASP A 72 5.238 -10.929 -5.565 1.00 0.00 O ATOM 0 H ASP A 72 2.224 -9.587 -6.546 1.00 0.00 H new ATOM 0 HA ASP A 72 2.577 -11.328 -7.868 1.00 0.00 H new ATOM 0 HB2 ASP A 72 3.401 -12.647 -5.254 1.00 0.00 H new ATOM 0 HB3 ASP A 72 3.622 -13.394 -6.824 1.00 0.00 H new ATOM 172 N GLY A 73 -0.039 -11.941 -7.088 1.00 0.00 N ATOM 173 CA GLY A 73 -1.276 -12.700 -7.150 1.00 0.00 C ATOM 174 C GLY A 73 -1.886 -12.955 -5.784 1.00 0.00 C ATOM 175 O GLY A 73 -3.075 -13.256 -5.679 1.00 0.00 O ATOM 0 H GLY A 73 -0.148 -10.934 -7.206 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -1.995 -12.162 -7.768 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -1.086 -13.655 -7.640 1.00 0.00 H new ATOM 179 N GLU A 74 -1.079 -12.835 -4.734 1.00 0.00 N ATOM 180 CA GLU A 74 -1.556 -13.062 -3.377 1.00 0.00 C ATOM 181 C GLU A 74 -2.245 -11.825 -2.828 1.00 0.00 C ATOM 182 O GLU A 74 -1.640 -10.756 -2.736 1.00 0.00 O ATOM 183 CB GLU A 74 -0.397 -13.467 -2.464 1.00 0.00 C ATOM 184 CG GLU A 74 -0.230 -14.971 -2.341 1.00 0.00 C ATOM 185 CD GLU A 74 -1.521 -15.658 -1.945 1.00 0.00 C ATOM 186 OE1 GLU A 74 -2.326 -15.974 -2.847 1.00 0.00 O ATOM 187 OE2 GLU A 74 -1.732 -15.875 -0.734 1.00 0.00 O ATOM 0 H GLU A 74 -0.093 -12.582 -4.798 1.00 0.00 H new ATOM 0 HA GLU A 74 -2.282 -13.874 -3.407 1.00 0.00 H new ATOM 0 HB2 GLU A 74 0.527 -13.035 -2.848 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -0.559 -13.044 -1.473 1.00 0.00 H new ATOM 0 HG2 GLU A 74 0.118 -15.375 -3.291 1.00 0.00 H new ATOM 0 HG3 GLU A 74 0.539 -15.190 -1.600 1.00 0.00 H new ATOM 194 N ARG A 75 -3.510 -11.974 -2.451 1.00 0.00 N ATOM 195 CA ARG A 75 -4.275 -10.855 -1.919 1.00 0.00 C ATOM 196 C ARG A 75 -3.885 -10.553 -0.477 1.00 0.00 C ATOM 197 O ARG A 75 -4.743 -10.535 0.397 1.00 0.00 O ATOM 198 CB ARG A 75 -5.769 -11.175 -1.978 1.00 0.00 C ATOM 199 CG ARG A 75 -6.335 -11.231 -3.385 1.00 0.00 C ATOM 200 CD ARG A 75 -7.349 -10.124 -3.608 1.00 0.00 C ATOM 201 NE ARG A 75 -8.294 -10.022 -2.499 1.00 0.00 N ATOM 202 CZ ARG A 75 -9.253 -9.104 -2.429 1.00 0.00 C ATOM 203 NH1 ARG A 75 -9.408 -8.229 -3.413 1.00 0.00 N ATOM 204 NH2 ARG A 75 -10.060 -9.064 -1.379 1.00 0.00 N ATOM 0 H ARG A 75 -4.024 -12.853 -2.504 1.00 0.00 H new ATOM 0 HA ARG A 75 -4.055 -9.979 -2.529 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -5.944 -12.133 -1.489 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -6.314 -10.422 -1.408 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -5.526 -11.140 -4.110 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -6.806 -12.200 -3.553 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -6.829 -9.174 -3.731 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -7.894 -10.311 -4.533 1.00 0.00 H new ATOM 0 HE ARG A 75 -8.214 -10.693 -1.735 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -8.791 -8.260 -4.225 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -10.144 -7.525 -3.358 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -9.946 -9.738 -0.622 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -10.795 -8.359 -1.327 1.00 0.00 H new ATOM 218 N CYS A 76 -2.602 -10.248 -0.271 1.00 0.00 N ATOM 219 CA CYS A 76 -2.045 -9.923 1.049 1.00 0.00 C ATOM 220 C CYS A 76 -2.594 -10.802 2.183 1.00 0.00 C ATOM 221 O CYS A 76 -1.899 -11.689 2.679 1.00 0.00 O ATOM 222 CB CYS A 76 -2.280 -8.448 1.367 1.00 0.00 C ATOM 223 SG CYS A 76 -0.946 -7.684 2.318 1.00 0.00 S ATOM 0 H CYS A 76 -1.912 -10.219 -1.021 1.00 0.00 H new ATOM 0 HA CYS A 76 -0.976 -10.130 0.992 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -2.407 -7.901 0.433 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -3.212 -8.350 1.923 1.00 0.00 H new ATOM 0 HG CYS A 76 -1.076 -7.993 3.574 1.00 0.00 H new ATOM 228 N GLY A 77 -3.828 -10.543 2.604 1.00 0.00 N ATOM 229 CA GLY A 77 -4.420 -11.305 3.684 1.00 0.00 C ATOM 230 C GLY A 77 -4.348 -10.550 4.993 1.00 0.00 C ATOM 231 O GLY A 77 -5.156 -10.769 5.895 1.00 0.00 O ATOM 0 H GLY A 77 -4.429 -9.817 2.214 1.00 0.00 H new ATOM 0 HA2 GLY A 77 -5.460 -11.528 3.447 1.00 0.00 H new ATOM 0 HA3 GLY A 77 -3.904 -12.260 3.784 1.00 0.00 H new ATOM 235 N ARG A 78 -3.370 -9.655 5.088 1.00 0.00 N ATOM 236 CA ARG A 78 -3.180 -8.849 6.283 1.00 0.00 C ATOM 237 C ARG A 78 -4.320 -7.847 6.435 1.00 0.00 C ATOM 238 O ARG A 78 -4.871 -7.363 5.445 1.00 0.00 O ATOM 239 CB ARG A 78 -1.838 -8.121 6.210 1.00 0.00 C ATOM 240 CG ARG A 78 -1.374 -7.557 7.541 1.00 0.00 C ATOM 241 CD ARG A 78 0.040 -7.011 7.445 1.00 0.00 C ATOM 242 NE ARG A 78 0.507 -6.474 8.719 1.00 0.00 N ATOM 243 CZ ARG A 78 1.790 -6.408 9.075 1.00 0.00 C ATOM 244 NH1 ARG A 78 2.740 -6.861 8.267 1.00 0.00 N ATOM 245 NH2 ARG A 78 2.123 -5.896 10.251 1.00 0.00 N ATOM 0 H ARG A 78 -2.695 -9.471 4.346 1.00 0.00 H new ATOM 0 HA ARG A 78 -3.180 -9.504 7.154 1.00 0.00 H new ATOM 0 HB2 ARG A 78 -1.081 -8.810 5.834 1.00 0.00 H new ATOM 0 HB3 ARG A 78 -1.915 -7.308 5.488 1.00 0.00 H new ATOM 0 HG2 ARG A 78 -2.052 -6.765 7.859 1.00 0.00 H new ATOM 0 HG3 ARG A 78 -1.415 -8.336 8.303 1.00 0.00 H new ATOM 0 HD2 ARG A 78 0.713 -7.803 7.117 1.00 0.00 H new ATOM 0 HD3 ARG A 78 0.076 -6.229 6.687 1.00 0.00 H new ATOM 0 HE ARG A 78 -0.191 -6.128 9.377 1.00 0.00 H new ATOM 0 HH11 ARG A 78 2.492 -7.265 7.364 1.00 0.00 H new ATOM 0 HH12 ARG A 78 3.719 -6.806 8.549 1.00 0.00 H new ATOM 0 HH21 ARG A 78 1.398 -5.553 10.882 1.00 0.00 H new ATOM 0 HH22 ARG A 78 3.104 -5.845 10.525 1.00 0.00 H new ATOM 259 N ALA A 79 -4.670 -7.540 7.678 1.00 0.00 N ATOM 260 CA ALA A 79 -5.754 -6.607 7.961 1.00 0.00 C ATOM 261 C ALA A 79 -5.466 -5.219 7.398 1.00 0.00 C ATOM 262 O ALA A 79 -4.319 -4.771 7.374 1.00 0.00 O ATOM 263 CB ALA A 79 -5.992 -6.523 9.462 1.00 0.00 C ATOM 0 H ALA A 79 -4.218 -7.924 8.508 1.00 0.00 H new ATOM 0 HA ALA A 79 -6.652 -6.983 7.471 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -6.803 -5.824 9.663 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -6.259 -7.508 9.844 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -5.084 -6.177 9.956 1.00 0.00 H new ATOM 269 N ALA A 80 -6.518 -4.544 6.942 1.00 0.00 N ATOM 270 CA ALA A 80 -6.383 -3.200 6.396 1.00 0.00 C ATOM 271 C ALA A 80 -5.964 -2.231 7.494 1.00 0.00 C ATOM 272 O ALA A 80 -6.264 -2.450 8.668 1.00 0.00 O ATOM 273 CB ALA A 80 -7.689 -2.752 5.756 1.00 0.00 C ATOM 0 H ALA A 80 -7.471 -4.907 6.940 1.00 0.00 H new ATOM 0 HA ALA A 80 -5.612 -3.209 5.626 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -7.571 -1.746 5.353 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -7.953 -3.437 4.950 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -8.480 -2.752 6.506 1.00 0.00 H new ATOM 279 N GLY A 81 -5.275 -1.160 7.116 1.00 0.00 N ATOM 280 CA GLY A 81 -4.816 -0.197 8.100 1.00 0.00 C ATOM 281 C GLY A 81 -5.462 1.168 7.962 1.00 0.00 C ATOM 282 O GLY A 81 -6.469 1.326 7.273 1.00 0.00 O ATOM 0 H GLY A 81 -5.027 -0.942 6.151 1.00 0.00 H new ATOM 0 HA2 GLY A 81 -5.018 -0.586 9.098 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -3.735 -0.088 8.013 1.00 0.00 H new ATOM 286 N ASN A 82 -4.857 2.160 8.612 1.00 0.00 N ATOM 287 CA ASN A 82 -5.364 3.529 8.592 1.00 0.00 C ATOM 288 C ASN A 82 -4.874 4.297 7.363 1.00 0.00 C ATOM 289 O ASN A 82 -5.000 5.521 7.302 1.00 0.00 O ATOM 290 CB ASN A 82 -4.923 4.254 9.866 1.00 0.00 C ATOM 291 CG ASN A 82 -5.956 5.242 10.373 1.00 0.00 C ATOM 292 OD1 ASN A 82 -6.123 5.414 11.580 1.00 0.00 O ATOM 293 ND2 ASN A 82 -6.653 5.903 9.454 1.00 0.00 N ATOM 0 H ASN A 82 -4.008 2.038 9.163 1.00 0.00 H new ATOM 0 HA ASN A 82 -6.452 3.486 8.543 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -4.719 3.518 10.644 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -3.989 4.781 9.673 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -7.358 6.583 9.740 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -6.483 5.730 8.463 1.00 0.00 H new ATOM 300 N ALA A 83 -4.318 3.586 6.386 1.00 0.00 N ATOM 301 CA ALA A 83 -3.822 4.222 5.176 1.00 0.00 C ATOM 302 C ALA A 83 -4.726 3.928 3.987 1.00 0.00 C ATOM 303 O ALA A 83 -5.356 2.872 3.915 1.00 0.00 O ATOM 304 CB ALA A 83 -2.402 3.765 4.884 1.00 0.00 C ATOM 0 H ALA A 83 -4.201 2.573 6.411 1.00 0.00 H new ATOM 0 HA ALA A 83 -3.821 5.300 5.339 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -2.044 4.249 3.976 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -1.754 4.034 5.718 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -2.388 2.684 4.748 1.00 0.00 H new ATOM 310 N SER A 84 -4.787 4.871 3.055 1.00 0.00 N ATOM 311 CA SER A 84 -5.609 4.715 1.865 1.00 0.00 C ATOM 312 C SER A 84 -4.777 4.915 0.606 1.00 0.00 C ATOM 313 O SER A 84 -3.986 5.853 0.515 1.00 0.00 O ATOM 314 CB SER A 84 -6.771 5.709 1.883 1.00 0.00 C ATOM 315 OG SER A 84 -6.735 6.517 3.047 1.00 0.00 O ATOM 0 H SER A 84 -4.276 5.752 3.102 1.00 0.00 H new ATOM 0 HA SER A 84 -6.010 3.702 1.862 1.00 0.00 H new ATOM 0 HB2 SER A 84 -6.726 6.341 0.996 1.00 0.00 H new ATOM 0 HB3 SER A 84 -7.717 5.168 1.841 1.00 0.00 H new ATOM 0 HG SER A 84 -7.487 7.145 3.033 1.00 0.00 H new ATOM 321 N PHE A 85 -4.956 4.023 -0.361 1.00 0.00 N ATOM 322 CA PHE A 85 -4.237 4.107 -1.628 1.00 0.00 C ATOM 323 C PHE A 85 -4.339 5.517 -2.197 1.00 0.00 C ATOM 324 O PHE A 85 -5.419 5.966 -2.580 1.00 0.00 O ATOM 325 CB PHE A 85 -4.822 3.096 -2.607 1.00 0.00 C ATOM 326 CG PHE A 85 -4.042 2.919 -3.877 1.00 0.00 C ATOM 327 CD1 PHE A 85 -2.731 2.468 -3.854 1.00 0.00 C ATOM 328 CD2 PHE A 85 -4.642 3.164 -5.098 1.00 0.00 C ATOM 329 CE1 PHE A 85 -2.039 2.259 -5.032 1.00 0.00 C ATOM 330 CE2 PHE A 85 -3.953 2.969 -6.276 1.00 0.00 C ATOM 331 CZ PHE A 85 -2.655 2.512 -6.244 1.00 0.00 C ATOM 0 H PHE A 85 -5.595 3.231 -0.292 1.00 0.00 H new ATOM 0 HA PHE A 85 -3.184 3.879 -1.463 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -4.898 2.130 -2.107 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -5.836 3.404 -2.861 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -2.247 2.278 -2.908 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -5.664 3.513 -5.129 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -1.021 1.899 -5.006 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -4.431 3.174 -7.222 1.00 0.00 H new ATOM 0 HZ PHE A 85 -2.117 2.351 -7.166 1.00 0.00 H new ATOM 341 N SER A 86 -3.213 6.214 -2.239 1.00 0.00 N ATOM 342 CA SER A 86 -3.182 7.584 -2.733 1.00 0.00 C ATOM 343 C SER A 86 -2.350 7.702 -4.010 1.00 0.00 C ATOM 344 O SER A 86 -1.999 6.700 -4.630 1.00 0.00 O ATOM 345 CB SER A 86 -2.626 8.499 -1.636 1.00 0.00 C ATOM 346 OG SER A 86 -1.453 7.950 -1.064 1.00 0.00 O ATOM 0 H SER A 86 -2.308 5.854 -1.937 1.00 0.00 H new ATOM 0 HA SER A 86 -4.198 7.889 -2.985 1.00 0.00 H new ATOM 0 HB2 SER A 86 -2.406 9.481 -2.054 1.00 0.00 H new ATOM 0 HB3 SER A 86 -3.379 8.644 -0.862 1.00 0.00 H new ATOM 0 HG SER A 86 -1.692 7.189 -0.495 1.00 0.00 H new ATOM 352 N LYS A 87 -2.081 8.940 -4.417 1.00 0.00 N ATOM 353 CA LYS A 87 -1.288 9.215 -5.613 1.00 0.00 C ATOM 354 C LYS A 87 0.203 9.010 -5.342 1.00 0.00 C ATOM 355 O LYS A 87 0.898 8.330 -6.095 1.00 0.00 O ATOM 356 CB LYS A 87 -1.536 10.649 -6.096 1.00 0.00 C ATOM 357 CG LYS A 87 -2.921 11.183 -5.750 1.00 0.00 C ATOM 358 CD LYS A 87 -3.249 12.450 -6.521 1.00 0.00 C ATOM 359 CE LYS A 87 -2.677 13.688 -5.849 1.00 0.00 C ATOM 360 NZ LYS A 87 -1.220 13.554 -5.572 1.00 0.00 N ATOM 0 H LYS A 87 -2.404 9.776 -3.931 1.00 0.00 H new ATOM 0 HA LYS A 87 -1.597 8.516 -6.390 1.00 0.00 H new ATOM 0 HB2 LYS A 87 -0.784 11.305 -5.658 1.00 0.00 H new ATOM 0 HB3 LYS A 87 -1.402 10.687 -7.177 1.00 0.00 H new ATOM 0 HG2 LYS A 87 -3.669 10.421 -5.969 1.00 0.00 H new ATOM 0 HG3 LYS A 87 -2.975 11.385 -4.680 1.00 0.00 H new ATOM 0 HD2 LYS A 87 -2.853 12.371 -7.534 1.00 0.00 H new ATOM 0 HD3 LYS A 87 -4.331 12.552 -6.609 1.00 0.00 H new ATOM 0 HE2 LYS A 87 -2.846 14.556 -6.486 1.00 0.00 H new ATOM 0 HE3 LYS A 87 -3.208 13.870 -4.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 -0.831 14.481 -5.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 -1.075 12.880 -4.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 -0.735 13.207 -6.424 1.00 0.00 H new ATOM 374 N ARG A 88 0.687 9.619 -4.264 1.00 0.00 N ATOM 375 CA ARG A 88 2.092 9.513 -3.883 1.00 0.00 C ATOM 376 C ARG A 88 2.518 8.049 -3.797 1.00 0.00 C ATOM 377 O ARG A 88 3.623 7.696 -4.211 1.00 0.00 O ATOM 378 CB ARG A 88 2.321 10.253 -2.556 1.00 0.00 C ATOM 379 CG ARG A 88 3.610 9.887 -1.819 1.00 0.00 C ATOM 380 CD ARG A 88 3.456 8.647 -0.942 1.00 0.00 C ATOM 381 NE ARG A 88 2.075 8.420 -0.527 1.00 0.00 N ATOM 382 CZ ARG A 88 1.530 8.897 0.587 1.00 0.00 C ATOM 383 NH1 ARG A 88 2.222 9.691 1.393 1.00 0.00 N ATOM 384 NH2 ARG A 88 0.272 8.598 0.881 1.00 0.00 N ATOM 0 H ARG A 88 0.125 10.193 -3.636 1.00 0.00 H new ATOM 0 HA ARG A 88 2.712 9.982 -4.647 1.00 0.00 H new ATOM 0 HB2 ARG A 88 2.326 11.325 -2.753 1.00 0.00 H new ATOM 0 HB3 ARG A 88 1.476 10.054 -1.897 1.00 0.00 H new ATOM 0 HG2 ARG A 88 4.403 9.716 -2.546 1.00 0.00 H new ATOM 0 HG3 ARG A 88 3.921 10.728 -1.200 1.00 0.00 H new ATOM 0 HD2 ARG A 88 3.816 7.774 -1.487 1.00 0.00 H new ATOM 0 HD3 ARG A 88 4.085 8.752 -0.058 1.00 0.00 H new ATOM 0 HE ARG A 88 1.485 7.854 -1.137 1.00 0.00 H new ATOM 0 HH11 ARG A 88 3.183 9.941 1.160 1.00 0.00 H new ATOM 0 HH12 ARG A 88 1.793 10.051 2.246 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -0.271 8.005 0.254 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -0.152 8.961 1.735 1.00 0.00 H new ATOM 398 N ILE A 89 1.639 7.196 -3.274 1.00 0.00 N ATOM 399 CA ILE A 89 1.942 5.774 -3.171 1.00 0.00 C ATOM 400 C ILE A 89 2.032 5.165 -4.564 1.00 0.00 C ATOM 401 O ILE A 89 2.886 4.320 -4.833 1.00 0.00 O ATOM 402 CB ILE A 89 0.884 5.009 -2.346 1.00 0.00 C ATOM 403 CG1 ILE A 89 0.767 5.617 -0.942 1.00 0.00 C ATOM 404 CG2 ILE A 89 1.242 3.530 -2.277 1.00 0.00 C ATOM 405 CD1 ILE A 89 0.052 4.742 0.064 1.00 0.00 C ATOM 0 H ILE A 89 0.721 7.463 -2.919 1.00 0.00 H new ATOM 0 HA ILE A 89 2.897 5.682 -2.654 1.00 0.00 H new ATOM 0 HB ILE A 89 -0.086 5.100 -2.836 1.00 0.00 H new ATOM 0 HG12 ILE A 89 1.768 5.834 -0.569 1.00 0.00 H new ATOM 0 HG13 ILE A 89 0.241 6.569 -1.015 1.00 0.00 H new ATOM 0 HG21 ILE A 89 0.489 3.000 -1.693 1.00 0.00 H new ATOM 0 HG22 ILE A 89 1.276 3.117 -3.285 1.00 0.00 H new ATOM 0 HG23 ILE A 89 2.217 3.413 -1.804 1.00 0.00 H new ATOM 0 HD11 ILE A 89 0.016 5.250 1.028 1.00 0.00 H new ATOM 0 HD12 ILE A 89 -0.963 4.546 -0.281 1.00 0.00 H new ATOM 0 HD13 ILE A 89 0.588 3.799 0.171 1.00 0.00 H new ATOM 417 N GLN A 90 1.140 5.607 -5.447 1.00 0.00 N ATOM 418 CA GLN A 90 1.123 5.132 -6.825 1.00 0.00 C ATOM 419 C GLN A 90 2.453 5.447 -7.495 1.00 0.00 C ATOM 420 O GLN A 90 3.055 4.593 -8.146 1.00 0.00 O ATOM 421 CB GLN A 90 -0.037 5.785 -7.590 1.00 0.00 C ATOM 422 CG GLN A 90 0.060 5.669 -9.107 1.00 0.00 C ATOM 423 CD GLN A 90 0.762 6.857 -9.739 1.00 0.00 C ATOM 424 OE1 GLN A 90 0.723 7.969 -9.210 1.00 0.00 O ATOM 425 NE2 GLN A 90 1.403 6.630 -10.879 1.00 0.00 N ATOM 0 H GLN A 90 0.419 6.295 -5.231 1.00 0.00 H new ATOM 0 HA GLN A 90 0.977 4.052 -6.833 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -0.972 5.331 -7.263 1.00 0.00 H new ATOM 0 HB3 GLN A 90 -0.084 6.840 -7.321 1.00 0.00 H new ATOM 0 HG2 GLN A 90 0.596 4.756 -9.364 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -0.942 5.579 -9.526 1.00 0.00 H new ATOM 0 HE21 GLN A 90 1.410 5.693 -11.282 1.00 0.00 H new ATOM 0 HE22 GLN A 90 1.889 7.392 -11.352 1.00 0.00 H new ATOM 434 N LYS A 91 2.904 6.683 -7.323 1.00 0.00 N ATOM 435 CA LYS A 91 4.160 7.123 -7.892 1.00 0.00 C ATOM 436 C LYS A 91 5.308 6.293 -7.327 1.00 0.00 C ATOM 437 O LYS A 91 6.215 5.887 -8.055 1.00 0.00 O ATOM 438 CB LYS A 91 4.352 8.610 -7.600 1.00 0.00 C ATOM 439 CG LYS A 91 4.518 9.458 -8.852 1.00 0.00 C ATOM 440 CD LYS A 91 5.903 9.305 -9.456 1.00 0.00 C ATOM 441 CE LYS A 91 6.830 10.419 -9.001 1.00 0.00 C ATOM 442 NZ LYS A 91 6.689 10.699 -7.545 1.00 0.00 N ATOM 0 H LYS A 91 2.411 7.399 -6.789 1.00 0.00 H new ATOM 0 HA LYS A 91 4.148 6.981 -8.973 1.00 0.00 H new ATOM 0 HB2 LYS A 91 3.494 8.975 -7.035 1.00 0.00 H new ATOM 0 HB3 LYS A 91 5.229 8.737 -6.966 1.00 0.00 H new ATOM 0 HG2 LYS A 91 3.767 9.171 -9.588 1.00 0.00 H new ATOM 0 HG3 LYS A 91 4.341 10.506 -8.608 1.00 0.00 H new ATOM 0 HD2 LYS A 91 6.322 8.340 -9.170 1.00 0.00 H new ATOM 0 HD3 LYS A 91 5.830 9.311 -10.544 1.00 0.00 H new ATOM 0 HE2 LYS A 91 7.862 10.145 -9.220 1.00 0.00 H new ATOM 0 HE3 LYS A 91 6.614 11.325 -9.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 7.362 11.442 -7.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 5.720 11.018 -7.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 6.887 9.833 -7.004 1.00 0.00 H new ATOM 456 N SER A 92 5.255 6.032 -6.023 1.00 0.00 N ATOM 457 CA SER A 92 6.276 5.227 -5.369 1.00 0.00 C ATOM 458 C SER A 92 6.351 3.860 -6.040 1.00 0.00 C ATOM 459 O SER A 92 7.430 3.392 -6.401 1.00 0.00 O ATOM 460 CB SER A 92 5.962 5.073 -3.878 1.00 0.00 C ATOM 461 OG SER A 92 7.009 4.399 -3.201 1.00 0.00 O ATOM 0 H SER A 92 4.517 6.366 -5.403 1.00 0.00 H new ATOM 0 HA SER A 92 7.240 5.726 -5.464 1.00 0.00 H new ATOM 0 HB2 SER A 92 5.811 6.056 -3.432 1.00 0.00 H new ATOM 0 HB3 SER A 92 5.031 4.520 -3.755 1.00 0.00 H new ATOM 0 HG SER A 92 6.992 4.638 -2.251 1.00 0.00 H new ATOM 467 N ILE A 93 5.190 3.231 -6.214 1.00 0.00 N ATOM 468 CA ILE A 93 5.115 1.927 -6.860 1.00 0.00 C ATOM 469 C ILE A 93 5.731 1.989 -8.257 1.00 0.00 C ATOM 470 O ILE A 93 6.470 1.091 -8.661 1.00 0.00 O ATOM 471 CB ILE A 93 3.652 1.432 -6.966 1.00 0.00 C ATOM 472 CG1 ILE A 93 3.058 1.220 -5.572 1.00 0.00 C ATOM 473 CG2 ILE A 93 3.564 0.145 -7.777 1.00 0.00 C ATOM 474 CD1 ILE A 93 1.628 0.721 -5.596 1.00 0.00 C ATOM 0 H ILE A 93 4.289 3.606 -5.916 1.00 0.00 H new ATOM 0 HA ILE A 93 5.675 1.224 -6.244 1.00 0.00 H new ATOM 0 HB ILE A 93 3.075 2.199 -7.483 1.00 0.00 H new ATOM 0 HG12 ILE A 93 3.675 0.505 -5.027 1.00 0.00 H new ATOM 0 HG13 ILE A 93 3.098 2.160 -5.022 1.00 0.00 H new ATOM 0 HG21 ILE A 93 2.525 -0.179 -7.834 1.00 0.00 H new ATOM 0 HG22 ILE A 93 3.945 0.322 -8.783 1.00 0.00 H new ATOM 0 HG23 ILE A 93 4.159 -0.630 -7.295 1.00 0.00 H new ATOM 0 HD11 ILE A 93 1.270 0.593 -4.574 1.00 0.00 H new ATOM 0 HD12 ILE A 93 0.998 1.445 -6.113 1.00 0.00 H new ATOM 0 HD13 ILE A 93 1.585 -0.235 -6.118 1.00 0.00 H new ATOM 486 N SER A 94 5.418 3.055 -8.988 1.00 0.00 N ATOM 487 CA SER A 94 5.935 3.237 -10.339 1.00 0.00 C ATOM 488 C SER A 94 7.454 3.367 -10.334 1.00 0.00 C ATOM 489 O SER A 94 8.130 2.869 -11.235 1.00 0.00 O ATOM 490 CB SER A 94 5.304 4.468 -10.993 1.00 0.00 C ATOM 491 OG SER A 94 3.969 4.207 -11.386 1.00 0.00 O ATOM 0 H SER A 94 4.808 3.806 -8.666 1.00 0.00 H new ATOM 0 HA SER A 94 5.670 2.353 -10.920 1.00 0.00 H new ATOM 0 HB2 SER A 94 5.324 5.305 -10.295 1.00 0.00 H new ATOM 0 HB3 SER A 94 5.891 4.763 -11.862 1.00 0.00 H new ATOM 0 HG SER A 94 3.587 5.009 -11.800 1.00 0.00 H new ATOM 497 N GLN A 95 7.987 4.045 -9.324 1.00 0.00 N ATOM 498 CA GLN A 95 9.430 4.221 -9.206 1.00 0.00 C ATOM 499 C GLN A 95 10.070 2.944 -8.675 1.00 0.00 C ATOM 500 O GLN A 95 11.170 2.570 -9.083 1.00 0.00 O ATOM 501 CB GLN A 95 9.754 5.400 -8.288 1.00 0.00 C ATOM 502 CG GLN A 95 10.558 6.503 -8.961 1.00 0.00 C ATOM 503 CD GLN A 95 9.893 7.030 -10.220 1.00 0.00 C ATOM 504 OE1 GLN A 95 8.993 7.865 -10.155 1.00 0.00 O ATOM 505 NE2 GLN A 95 10.349 6.558 -11.374 1.00 0.00 N ATOM 0 H GLN A 95 7.445 4.480 -8.578 1.00 0.00 H new ATOM 0 HA GLN A 95 9.837 4.435 -10.194 1.00 0.00 H new ATOM 0 HB2 GLN A 95 8.822 5.821 -7.911 1.00 0.00 H new ATOM 0 HB3 GLN A 95 10.310 5.034 -7.425 1.00 0.00 H new ATOM 0 HG2 GLN A 95 10.698 7.324 -8.258 1.00 0.00 H new ATOM 0 HG3 GLN A 95 11.549 6.124 -9.210 1.00 0.00 H new ATOM 0 HE21 GLN A 95 11.098 5.865 -11.382 1.00 0.00 H new ATOM 0 HE22 GLN A 95 9.951 6.888 -12.253 1.00 0.00 H new ATOM 514 N LYS A 96 9.372 2.281 -7.759 1.00 0.00 N ATOM 515 CA LYS A 96 9.859 1.033 -7.187 1.00 0.00 C ATOM 516 C LYS A 96 9.868 -0.060 -8.245 1.00 0.00 C ATOM 517 O LYS A 96 10.778 -0.889 -8.293 1.00 0.00 O ATOM 518 CB LYS A 96 8.972 0.581 -6.022 1.00 0.00 C ATOM 519 CG LYS A 96 9.057 1.458 -4.786 1.00 0.00 C ATOM 520 CD LYS A 96 8.894 0.633 -3.522 1.00 0.00 C ATOM 521 CE LYS A 96 10.233 0.117 -3.030 1.00 0.00 C ATOM 522 NZ LYS A 96 11.063 -0.428 -4.140 1.00 0.00 N ATOM 0 H LYS A 96 8.469 2.587 -7.398 1.00 0.00 H new ATOM 0 HA LYS A 96 10.871 1.208 -6.821 1.00 0.00 H new ATOM 0 HB2 LYS A 96 7.936 0.553 -6.361 1.00 0.00 H new ATOM 0 HB3 LYS A 96 9.246 -0.438 -5.748 1.00 0.00 H new ATOM 0 HG2 LYS A 96 10.017 1.974 -4.767 1.00 0.00 H new ATOM 0 HG3 LYS A 96 8.284 2.225 -4.826 1.00 0.00 H new ATOM 0 HD2 LYS A 96 8.427 1.239 -2.746 1.00 0.00 H new ATOM 0 HD3 LYS A 96 8.226 -0.206 -3.716 1.00 0.00 H new ATOM 0 HE2 LYS A 96 10.773 0.925 -2.536 1.00 0.00 H new ATOM 0 HE3 LYS A 96 10.070 -0.661 -2.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 96 11.969 -0.770 -3.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 96 10.559 -1.216 -4.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 96 11.241 0.320 -4.840 1.00 0.00 H new ATOM 536 N LYS A 97 8.847 -0.046 -9.097 1.00 0.00 N ATOM 537 CA LYS A 97 8.703 -1.049 -10.141 1.00 0.00 C ATOM 538 C LYS A 97 8.643 -2.435 -9.514 1.00 0.00 C ATOM 539 O LYS A 97 9.632 -3.169 -9.494 1.00 0.00 O ATOM 540 CB LYS A 97 9.848 -0.963 -11.152 1.00 0.00 C ATOM 541 CG LYS A 97 9.646 0.111 -12.212 1.00 0.00 C ATOM 542 CD LYS A 97 9.501 -0.494 -13.602 1.00 0.00 C ATOM 543 CE LYS A 97 8.075 -0.946 -13.879 1.00 0.00 C ATOM 544 NZ LYS A 97 7.348 0.014 -14.755 1.00 0.00 N ATOM 0 H LYS A 97 8.105 0.654 -9.082 1.00 0.00 H new ATOM 0 HA LYS A 97 7.774 -0.860 -10.680 1.00 0.00 H new ATOM 0 HB2 LYS A 97 10.778 -0.765 -10.619 1.00 0.00 H new ATOM 0 HB3 LYS A 97 9.961 -1.930 -11.643 1.00 0.00 H new ATOM 0 HG2 LYS A 97 8.757 0.695 -11.974 1.00 0.00 H new ATOM 0 HG3 LYS A 97 10.492 0.798 -12.200 1.00 0.00 H new ATOM 0 HD2 LYS A 97 9.801 0.240 -14.350 1.00 0.00 H new ATOM 0 HD3 LYS A 97 10.177 -1.344 -13.700 1.00 0.00 H new ATOM 0 HE2 LYS A 97 8.091 -1.928 -14.352 1.00 0.00 H new ATOM 0 HE3 LYS A 97 7.539 -1.055 -12.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 6.381 -0.330 -14.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 7.310 0.945 -14.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 7.845 0.099 -15.665 1.00 0.00 H new ATOM 558 N VAL A 98 7.473 -2.770 -8.982 1.00 0.00 N ATOM 559 CA VAL A 98 7.260 -4.055 -8.333 1.00 0.00 C ATOM 560 C VAL A 98 5.924 -4.662 -8.750 1.00 0.00 C ATOM 561 O VAL A 98 5.150 -4.038 -9.475 1.00 0.00 O ATOM 562 CB VAL A 98 7.292 -3.907 -6.800 1.00 0.00 C ATOM 563 CG1 VAL A 98 8.703 -3.609 -6.322 1.00 0.00 C ATOM 564 CG2 VAL A 98 6.331 -2.816 -6.352 1.00 0.00 C ATOM 0 H VAL A 98 6.653 -2.163 -8.989 1.00 0.00 H new ATOM 0 HA VAL A 98 8.067 -4.717 -8.647 1.00 0.00 H new ATOM 0 HB VAL A 98 6.973 -4.850 -6.355 1.00 0.00 H new ATOM 0 HG11 VAL A 98 8.706 -3.508 -5.237 1.00 0.00 H new ATOM 0 HG12 VAL A 98 9.365 -4.425 -6.612 1.00 0.00 H new ATOM 0 HG13 VAL A 98 9.052 -2.680 -6.774 1.00 0.00 H new ATOM 0 HG21 VAL A 98 6.365 -2.724 -5.266 1.00 0.00 H new ATOM 0 HG22 VAL A 98 6.620 -1.868 -6.806 1.00 0.00 H new ATOM 0 HG23 VAL A 98 5.318 -3.073 -6.662 1.00 0.00 H new ATOM 574 N LYS A 99 5.657 -5.879 -8.286 1.00 0.00 N ATOM 575 CA LYS A 99 4.413 -6.563 -8.623 1.00 0.00 C ATOM 576 C LYS A 99 3.311 -6.229 -7.624 1.00 0.00 C ATOM 577 O LYS A 99 2.906 -7.072 -6.823 1.00 0.00 O ATOM 578 CB LYS A 99 4.623 -8.077 -8.673 1.00 0.00 C ATOM 579 CG LYS A 99 5.687 -8.512 -9.666 1.00 0.00 C ATOM 580 CD LYS A 99 5.237 -9.718 -10.473 1.00 0.00 C ATOM 581 CE LYS A 99 6.400 -10.351 -11.219 1.00 0.00 C ATOM 582 NZ LYS A 99 7.315 -9.328 -11.792 1.00 0.00 N ATOM 0 H LYS A 99 6.282 -6.410 -7.679 1.00 0.00 H new ATOM 0 HA LYS A 99 4.105 -6.214 -9.609 1.00 0.00 H new ATOM 0 HB2 LYS A 99 4.900 -8.430 -7.679 1.00 0.00 H new ATOM 0 HB3 LYS A 99 3.679 -8.558 -8.931 1.00 0.00 H new ATOM 0 HG2 LYS A 99 5.916 -7.687 -10.340 1.00 0.00 H new ATOM 0 HG3 LYS A 99 6.607 -8.752 -9.133 1.00 0.00 H new ATOM 0 HD2 LYS A 99 4.785 -10.454 -9.808 1.00 0.00 H new ATOM 0 HD3 LYS A 99 4.468 -9.416 -11.184 1.00 0.00 H new ATOM 0 HE2 LYS A 99 6.957 -10.997 -10.541 1.00 0.00 H new ATOM 0 HE3 LYS A 99 6.016 -10.984 -12.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 99 7.916 -9.767 -12.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 99 6.756 -8.564 -12.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 99 7.914 -8.937 -11.037 1.00 0.00 H new ATOM 596 N ILE A 100 2.834 -4.992 -7.673 1.00 0.00 N ATOM 597 CA ILE A 100 1.769 -4.547 -6.787 1.00 0.00 C ATOM 598 C ILE A 100 0.810 -3.629 -7.531 1.00 0.00 C ATOM 599 O ILE A 100 1.176 -2.526 -7.934 1.00 0.00 O ATOM 600 CB ILE A 100 2.319 -3.810 -5.550 1.00 0.00 C ATOM 601 CG1 ILE A 100 3.322 -4.693 -4.806 1.00 0.00 C ATOM 602 CG2 ILE A 100 1.178 -3.406 -4.626 1.00 0.00 C ATOM 603 CD1 ILE A 100 3.870 -4.056 -3.546 1.00 0.00 C ATOM 0 H ILE A 100 3.170 -4.278 -8.319 1.00 0.00 H new ATOM 0 HA ILE A 100 1.242 -5.439 -6.448 1.00 0.00 H new ATOM 0 HB ILE A 100 2.833 -2.908 -5.882 1.00 0.00 H new ATOM 0 HG12 ILE A 100 2.841 -5.636 -4.547 1.00 0.00 H new ATOM 0 HG13 ILE A 100 4.150 -4.930 -5.474 1.00 0.00 H new ATOM 0 HG21 ILE A 100 1.581 -2.886 -3.756 1.00 0.00 H new ATOM 0 HG22 ILE A 100 0.495 -2.745 -5.159 1.00 0.00 H new ATOM 0 HG23 ILE A 100 0.641 -4.297 -4.300 1.00 0.00 H new ATOM 0 HD11 ILE A 100 4.575 -4.738 -3.070 1.00 0.00 H new ATOM 0 HD12 ILE A 100 4.380 -3.127 -3.800 1.00 0.00 H new ATOM 0 HD13 ILE A 100 3.050 -3.844 -2.859 1.00 0.00 H new ATOM 615 N GLU A 101 -0.415 -4.098 -7.721 1.00 0.00 N ATOM 616 CA GLU A 101 -1.429 -3.324 -8.424 1.00 0.00 C ATOM 617 C GLU A 101 -2.710 -3.267 -7.611 1.00 0.00 C ATOM 618 O GLU A 101 -2.866 -3.992 -6.628 1.00 0.00 O ATOM 619 CB GLU A 101 -1.704 -3.940 -9.793 1.00 0.00 C ATOM 620 CG GLU A 101 -2.251 -5.354 -9.715 1.00 0.00 C ATOM 621 CD GLU A 101 -1.836 -6.203 -10.899 1.00 0.00 C ATOM 622 OE1 GLU A 101 -0.698 -6.026 -11.384 1.00 0.00 O ATOM 623 OE2 GLU A 101 -2.646 -7.045 -11.341 1.00 0.00 O ATOM 0 H GLU A 101 -0.731 -5.012 -7.398 1.00 0.00 H new ATOM 0 HA GLU A 101 -1.058 -2.308 -8.561 1.00 0.00 H new ATOM 0 HB2 GLU A 101 -2.414 -3.312 -10.330 1.00 0.00 H new ATOM 0 HB3 GLU A 101 -0.781 -3.946 -10.373 1.00 0.00 H new ATOM 0 HG2 GLU A 101 -1.903 -5.824 -8.795 1.00 0.00 H new ATOM 0 HG3 GLU A 101 -3.339 -5.317 -9.662 1.00 0.00 H new ATOM 630 N LEU A 102 -3.633 -2.411 -8.026 1.00 0.00 N ATOM 631 CA LEU A 102 -4.888 -2.274 -7.312 1.00 0.00 C ATOM 632 C LEU A 102 -5.993 -3.120 -7.930 1.00 0.00 C ATOM 633 O LEU A 102 -6.369 -2.929 -9.087 1.00 0.00 O ATOM 634 CB LEU A 102 -5.336 -0.814 -7.260 1.00 0.00 C ATOM 635 CG LEU A 102 -6.691 -0.627 -6.587 1.00 0.00 C ATOM 636 CD1 LEU A 102 -6.623 0.370 -5.449 1.00 0.00 C ATOM 637 CD2 LEU A 102 -7.752 -0.234 -7.596 1.00 0.00 C ATOM 0 H LEU A 102 -3.536 -1.809 -8.844 1.00 0.00 H new ATOM 0 HA LEU A 102 -4.708 -2.632 -6.298 1.00 0.00 H new ATOM 0 HB2 LEU A 102 -4.588 -0.230 -6.725 1.00 0.00 H new ATOM 0 HB3 LEU A 102 -5.383 -0.419 -8.275 1.00 0.00 H new ATOM 0 HG LEU A 102 -6.974 -1.588 -6.157 1.00 0.00 H new ATOM 0 HD11 LEU A 102 -7.609 0.474 -4.997 1.00 0.00 H new ATOM 0 HD12 LEU A 102 -5.915 0.018 -4.699 1.00 0.00 H new ATOM 0 HD13 LEU A 102 -6.296 1.337 -5.831 1.00 0.00 H new ATOM 0 HD21 LEU A 102 -8.708 -0.107 -7.088 1.00 0.00 H new ATOM 0 HD22 LEU A 102 -7.469 0.703 -8.075 1.00 0.00 H new ATOM 0 HD23 LEU A 102 -7.843 -1.015 -8.351 1.00 0.00 H new ATOM 649 N ASP A 103 -6.508 -4.055 -7.144 1.00 0.00 N ATOM 650 CA ASP A 103 -7.600 -4.908 -7.583 1.00 0.00 C ATOM 651 C ASP A 103 -8.866 -4.074 -7.699 1.00 0.00 C ATOM 652 O ASP A 103 -9.219 -3.350 -6.770 1.00 0.00 O ATOM 653 CB ASP A 103 -7.824 -6.026 -6.575 1.00 0.00 C ATOM 654 CG ASP A 103 -8.935 -6.977 -6.985 1.00 0.00 C ATOM 655 OD1 ASP A 103 -9.226 -7.065 -8.197 1.00 0.00 O ATOM 656 OD2 ASP A 103 -9.512 -7.637 -6.094 1.00 0.00 O ATOM 0 H ASP A 103 -6.184 -4.241 -6.195 1.00 0.00 H new ATOM 0 HA ASP A 103 -7.351 -5.344 -8.550 1.00 0.00 H new ATOM 0 HB2 ASP A 103 -6.898 -6.588 -6.452 1.00 0.00 H new ATOM 0 HB3 ASP A 103 -8.064 -5.591 -5.605 1.00 0.00 H new ATOM 661 N LYS A 104 -9.548 -4.170 -8.829 1.00 0.00 N ATOM 662 CA LYS A 104 -10.766 -3.400 -9.034 1.00 0.00 C ATOM 663 C LYS A 104 -11.983 -4.085 -8.410 1.00 0.00 C ATOM 664 O LYS A 104 -13.055 -3.487 -8.314 1.00 0.00 O ATOM 665 CB LYS A 104 -10.998 -3.167 -10.525 1.00 0.00 C ATOM 666 CG LYS A 104 -9.854 -2.434 -11.208 1.00 0.00 C ATOM 667 CD LYS A 104 -10.368 -1.363 -12.153 1.00 0.00 C ATOM 668 CE LYS A 104 -11.014 -0.218 -11.390 1.00 0.00 C ATOM 669 NZ LYS A 104 -11.942 0.569 -12.247 1.00 0.00 N ATOM 0 H LYS A 104 -9.283 -4.767 -9.612 1.00 0.00 H new ATOM 0 HA LYS A 104 -10.637 -2.439 -8.535 1.00 0.00 H new ATOM 0 HB2 LYS A 104 -11.148 -4.128 -11.016 1.00 0.00 H new ATOM 0 HB3 LYS A 104 -11.916 -2.595 -10.657 1.00 0.00 H new ATOM 0 HG2 LYS A 104 -9.211 -1.979 -10.455 1.00 0.00 H new ATOM 0 HG3 LYS A 104 -9.242 -3.146 -11.761 1.00 0.00 H new ATOM 0 HD2 LYS A 104 -9.544 -0.982 -12.757 1.00 0.00 H new ATOM 0 HD3 LYS A 104 -11.092 -1.799 -12.841 1.00 0.00 H new ATOM 0 HE2 LYS A 104 -11.560 -0.615 -10.534 1.00 0.00 H new ATOM 0 HE3 LYS A 104 -10.238 0.439 -10.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 104 -12.361 1.340 -11.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 104 -11.417 0.970 -13.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 104 -12.697 -0.052 -12.602 1.00 0.00 H new ATOM 683 N SER A 105 -11.818 -5.334 -7.980 1.00 0.00 N ATOM 684 CA SER A 105 -12.912 -6.079 -7.368 1.00 0.00 C ATOM 685 C SER A 105 -13.353 -5.432 -6.058 1.00 0.00 C ATOM 686 O SER A 105 -14.538 -5.423 -5.726 1.00 0.00 O ATOM 687 CB SER A 105 -12.486 -7.526 -7.107 1.00 0.00 C ATOM 688 OG SER A 105 -12.028 -8.149 -8.294 1.00 0.00 O ATOM 0 H SER A 105 -10.940 -5.849 -8.044 1.00 0.00 H new ATOM 0 HA SER A 105 -13.753 -6.067 -8.061 1.00 0.00 H new ATOM 0 HB2 SER A 105 -11.697 -7.545 -6.356 1.00 0.00 H new ATOM 0 HB3 SER A 105 -13.327 -8.087 -6.700 1.00 0.00 H new ATOM 0 HG SER A 105 -11.086 -7.922 -8.440 1.00 0.00 H new ATOM 694 N ALA A 106 -12.389 -4.888 -5.322 1.00 0.00 N ATOM 695 CA ALA A 106 -12.665 -4.253 -4.036 1.00 0.00 C ATOM 696 C ALA A 106 -13.547 -3.016 -4.184 1.00 0.00 C ATOM 697 O ALA A 106 -13.719 -2.483 -5.280 1.00 0.00 O ATOM 698 CB ALA A 106 -11.361 -3.887 -3.343 1.00 0.00 C ATOM 0 H ALA A 106 -11.406 -4.874 -5.595 1.00 0.00 H new ATOM 0 HA ALA A 106 -13.212 -4.973 -3.427 1.00 0.00 H new ATOM 0 HB1 ALA A 106 -11.578 -3.414 -2.385 1.00 0.00 H new ATOM 0 HB2 ALA A 106 -10.772 -4.789 -3.177 1.00 0.00 H new ATOM 0 HB3 ALA A 106 -10.798 -3.195 -3.969 1.00 0.00 H new ATOM 704 N ARG A 107 -14.105 -2.573 -3.061 1.00 0.00 N ATOM 705 CA ARG A 107 -14.970 -1.397 -3.029 1.00 0.00 C ATOM 706 C ARG A 107 -14.361 -0.290 -2.171 1.00 0.00 C ATOM 707 O ARG A 107 -14.692 0.885 -2.333 1.00 0.00 O ATOM 708 CB ARG A 107 -16.351 -1.780 -2.483 1.00 0.00 C ATOM 709 CG ARG A 107 -17.237 -0.590 -2.135 1.00 0.00 C ATOM 710 CD ARG A 107 -18.628 -0.748 -2.722 1.00 0.00 C ATOM 711 NE ARG A 107 -18.589 -0.843 -4.178 1.00 0.00 N ATOM 712 CZ ARG A 107 -18.692 0.199 -5.004 1.00 0.00 C ATOM 713 NH1 ARG A 107 -18.853 1.429 -4.530 1.00 0.00 N ATOM 714 NH2 ARG A 107 -18.627 0.007 -6.314 1.00 0.00 N ATOM 0 H ARG A 107 -13.972 -3.016 -2.152 1.00 0.00 H new ATOM 0 HA ARG A 107 -15.073 -1.022 -4.047 1.00 0.00 H new ATOM 0 HB2 ARG A 107 -16.863 -2.396 -3.222 1.00 0.00 H new ATOM 0 HB3 ARG A 107 -16.220 -2.394 -1.592 1.00 0.00 H new ATOM 0 HG2 ARG A 107 -17.306 -0.490 -1.052 1.00 0.00 H new ATOM 0 HG3 ARG A 107 -16.783 0.327 -2.511 1.00 0.00 H new ATOM 0 HD2 ARG A 107 -19.098 -1.642 -2.311 1.00 0.00 H new ATOM 0 HD3 ARG A 107 -19.246 0.101 -2.429 1.00 0.00 H new ATOM 0 HE ARG A 107 -18.475 -1.768 -4.592 1.00 0.00 H new ATOM 0 HH11 ARG A 107 -18.899 1.586 -3.523 1.00 0.00 H new ATOM 0 HH12 ARG A 107 -18.930 2.217 -5.173 1.00 0.00 H new ATOM 0 HH21 ARG A 107 -18.499 -0.934 -6.686 1.00 0.00 H new ATOM 0 HH22 ARG A 107 -18.705 0.800 -6.950 1.00 0.00 H new ATOM 728 N HIS A 108 -13.473 -0.668 -1.260 1.00 0.00 N ATOM 729 CA HIS A 108 -12.845 0.294 -0.367 1.00 0.00 C ATOM 730 C HIS A 108 -11.370 0.492 -0.698 1.00 0.00 C ATOM 731 O HIS A 108 -10.729 -0.376 -1.290 1.00 0.00 O ATOM 732 CB HIS A 108 -12.991 -0.178 1.081 1.00 0.00 C ATOM 733 CG HIS A 108 -12.143 -1.373 1.407 1.00 0.00 C ATOM 734 ND1 HIS A 108 -10.780 -1.296 1.593 1.00 0.00 N ATOM 735 CD2 HIS A 108 -12.469 -2.677 1.572 1.00 0.00 C ATOM 736 CE1 HIS A 108 -10.303 -2.499 1.855 1.00 0.00 C ATOM 737 NE2 HIS A 108 -11.307 -3.355 1.850 1.00 0.00 N ATOM 0 H HIS A 108 -13.173 -1.633 -1.121 1.00 0.00 H new ATOM 0 HA HIS A 108 -13.348 1.252 -0.499 1.00 0.00 H new ATOM 0 HB2 HIS A 108 -12.725 0.640 1.751 1.00 0.00 H new ATOM 0 HB3 HIS A 108 -14.036 -0.420 1.273 1.00 0.00 H new ATOM 0 HD2 HIS A 108 -13.458 -3.104 1.499 1.00 0.00 H new ATOM 0 HE1 HIS A 108 -9.267 -2.741 2.042 1.00 0.00 H new ATOM 0 HE2 HIS A 108 -11.233 -4.357 2.024 1.00 0.00 H new ATOM 746 N LEU A 109 -10.843 1.648 -0.308 1.00 0.00 N ATOM 747 CA LEU A 109 -9.441 1.969 -0.533 1.00 0.00 C ATOM 748 C LEU A 109 -8.721 2.106 0.804 1.00 0.00 C ATOM 749 O LEU A 109 -8.503 3.213 1.295 1.00 0.00 O ATOM 750 CB LEU A 109 -9.301 3.263 -1.338 1.00 0.00 C ATOM 751 CG LEU A 109 -9.994 3.259 -2.701 1.00 0.00 C ATOM 752 CD1 LEU A 109 -9.779 4.586 -3.411 1.00 0.00 C ATOM 753 CD2 LEU A 109 -9.486 2.107 -3.556 1.00 0.00 C ATOM 0 H LEU A 109 -11.370 2.380 0.168 1.00 0.00 H new ATOM 0 HA LEU A 109 -8.989 1.159 -1.106 1.00 0.00 H new ATOM 0 HB2 LEU A 109 -9.703 4.086 -0.746 1.00 0.00 H new ATOM 0 HB3 LEU A 109 -8.241 3.466 -1.488 1.00 0.00 H new ATOM 0 HG LEU A 109 -11.064 3.122 -2.543 1.00 0.00 H new ATOM 0 HD11 LEU A 109 -10.279 4.566 -4.379 1.00 0.00 H new ATOM 0 HD12 LEU A 109 -10.192 5.393 -2.806 1.00 0.00 H new ATOM 0 HD13 LEU A 109 -8.712 4.752 -3.557 1.00 0.00 H new ATOM 0 HD21 LEU A 109 -9.991 2.121 -4.522 1.00 0.00 H new ATOM 0 HD22 LEU A 109 -8.412 2.212 -3.706 1.00 0.00 H new ATOM 0 HD23 LEU A 109 -9.691 1.162 -3.053 1.00 0.00 H new ATOM 765 N TYR A 110 -8.366 0.970 1.389 1.00 0.00 N ATOM 766 CA TYR A 110 -7.678 0.946 2.673 1.00 0.00 C ATOM 767 C TYR A 110 -6.618 -0.143 2.678 1.00 0.00 C ATOM 768 O TYR A 110 -6.919 -1.316 2.898 1.00 0.00 O ATOM 769 CB TYR A 110 -8.665 0.705 3.820 1.00 0.00 C ATOM 770 CG TYR A 110 -9.689 1.805 3.994 1.00 0.00 C ATOM 771 CD1 TYR A 110 -9.378 2.973 4.680 1.00 0.00 C ATOM 772 CD2 TYR A 110 -10.969 1.668 3.478 1.00 0.00 C ATOM 773 CE1 TYR A 110 -10.317 3.974 4.842 1.00 0.00 C ATOM 774 CE2 TYR A 110 -11.913 2.665 3.635 1.00 0.00 C ATOM 775 CZ TYR A 110 -11.582 3.816 4.319 1.00 0.00 C ATOM 776 OH TYR A 110 -12.520 4.811 4.478 1.00 0.00 O ATOM 0 H TYR A 110 -8.544 0.048 0.992 1.00 0.00 H new ATOM 0 HA TYR A 110 -7.204 1.916 2.820 1.00 0.00 H new ATOM 0 HB2 TYR A 110 -9.185 -0.237 3.646 1.00 0.00 H new ATOM 0 HB3 TYR A 110 -8.106 0.593 4.749 1.00 0.00 H new ATOM 0 HD1 TYR A 110 -8.388 3.100 5.093 1.00 0.00 H new ATOM 0 HD2 TYR A 110 -11.233 0.767 2.944 1.00 0.00 H new ATOM 0 HE1 TYR A 110 -10.060 4.877 5.376 1.00 0.00 H new ATOM 0 HE2 TYR A 110 -12.904 2.544 3.224 1.00 0.00 H new ATOM 0 HH TYR A 110 -13.359 4.541 4.049 1.00 0.00 H new ATOM 786 N ILE A 111 -5.379 0.250 2.425 1.00 0.00 N ATOM 787 CA ILE A 111 -4.275 -0.694 2.399 1.00 0.00 C ATOM 788 C ILE A 111 -3.840 -1.059 3.810 1.00 0.00 C ATOM 789 O ILE A 111 -4.196 -0.385 4.776 1.00 0.00 O ATOM 790 CB ILE A 111 -3.068 -0.122 1.633 1.00 0.00 C ATOM 791 CG1 ILE A 111 -2.510 1.103 2.359 1.00 0.00 C ATOM 792 CG2 ILE A 111 -3.467 0.234 0.209 1.00 0.00 C ATOM 793 CD1 ILE A 111 -1.300 1.707 1.683 1.00 0.00 C ATOM 0 H ILE A 111 -5.114 1.216 2.235 1.00 0.00 H new ATOM 0 HA ILE A 111 -4.630 -1.588 1.886 1.00 0.00 H new ATOM 0 HB ILE A 111 -2.288 -0.882 1.592 1.00 0.00 H new ATOM 0 HG12 ILE A 111 -3.291 1.860 2.431 1.00 0.00 H new ATOM 0 HG13 ILE A 111 -2.244 0.821 3.378 1.00 0.00 H new ATOM 0 HG21 ILE A 111 -2.604 0.637 -0.321 1.00 0.00 H new ATOM 0 HG22 ILE A 111 -3.822 -0.660 -0.304 1.00 0.00 H new ATOM 0 HG23 ILE A 111 -4.261 0.980 0.229 1.00 0.00 H new ATOM 0 HD11 ILE A 111 -0.958 2.571 2.253 1.00 0.00 H new ATOM 0 HD12 ILE A 111 -0.502 0.966 1.635 1.00 0.00 H new ATOM 0 HD13 ILE A 111 -1.566 2.020 0.673 1.00 0.00 H new ATOM 805 N CYS A 112 -3.073 -2.134 3.924 1.00 0.00 N ATOM 806 CA CYS A 112 -2.583 -2.583 5.217 1.00 0.00 C ATOM 807 C CYS A 112 -1.345 -1.791 5.620 1.00 0.00 C ATOM 808 O CYS A 112 -0.821 -1.000 4.835 1.00 0.00 O ATOM 809 CB CYS A 112 -2.253 -4.074 5.168 1.00 0.00 C ATOM 810 SG CYS A 112 -1.044 -4.514 3.900 1.00 0.00 S ATOM 0 H CYS A 112 -2.777 -2.711 3.136 1.00 0.00 H new ATOM 0 HA CYS A 112 -3.364 -2.417 5.959 1.00 0.00 H new ATOM 0 HB2 CYS A 112 -1.873 -4.384 6.141 1.00 0.00 H new ATOM 0 HB3 CYS A 112 -3.171 -4.634 4.991 1.00 0.00 H new ATOM 0 HG CYS A 112 -1.252 -5.736 3.507 1.00 0.00 H new ATOM 815 N ASP A 113 -0.884 -2.002 6.847 1.00 0.00 N ATOM 816 CA ASP A 113 0.297 -1.308 7.343 1.00 0.00 C ATOM 817 C ASP A 113 1.548 -1.858 6.670 1.00 0.00 C ATOM 818 O ASP A 113 2.511 -1.131 6.421 1.00 0.00 O ATOM 819 CB ASP A 113 0.407 -1.468 8.860 1.00 0.00 C ATOM 820 CG ASP A 113 -0.917 -1.233 9.562 1.00 0.00 C ATOM 821 OD1 ASP A 113 -1.695 -0.376 9.092 1.00 0.00 O ATOM 822 OD2 ASP A 113 -1.178 -1.910 10.579 1.00 0.00 O ATOM 0 H ASP A 113 -1.309 -2.646 7.514 1.00 0.00 H new ATOM 0 HA ASP A 113 0.204 -0.248 7.107 1.00 0.00 H new ATOM 0 HB2 ASP A 113 0.766 -2.471 9.092 1.00 0.00 H new ATOM 0 HB3 ASP A 113 1.149 -0.767 9.244 1.00 0.00 H new ATOM 827 N TYR A 114 1.515 -3.152 6.371 1.00 0.00 N ATOM 828 CA TYR A 114 2.633 -3.828 5.726 1.00 0.00 C ATOM 829 C TYR A 114 3.097 -3.075 4.485 1.00 0.00 C ATOM 830 O TYR A 114 4.234 -2.615 4.418 1.00 0.00 O ATOM 831 CB TYR A 114 2.220 -5.251 5.345 1.00 0.00 C ATOM 832 CG TYR A 114 3.258 -6.005 4.543 1.00 0.00 C ATOM 833 CD1 TYR A 114 4.483 -6.350 5.101 1.00 0.00 C ATOM 834 CD2 TYR A 114 3.008 -6.377 3.229 1.00 0.00 C ATOM 835 CE1 TYR A 114 5.430 -7.043 4.368 1.00 0.00 C ATOM 836 CE2 TYR A 114 3.948 -7.069 2.491 1.00 0.00 C ATOM 837 CZ TYR A 114 5.157 -7.400 3.065 1.00 0.00 C ATOM 838 OH TYR A 114 6.095 -8.091 2.333 1.00 0.00 O ATOM 0 H TYR A 114 0.718 -3.758 6.567 1.00 0.00 H new ATOM 0 HA TYR A 114 3.464 -3.860 6.430 1.00 0.00 H new ATOM 0 HB2 TYR A 114 2.004 -5.810 6.255 1.00 0.00 H new ATOM 0 HB3 TYR A 114 1.295 -5.207 4.770 1.00 0.00 H new ATOM 0 HD1 TYR A 114 4.699 -6.073 6.122 1.00 0.00 H new ATOM 0 HD2 TYR A 114 2.062 -6.121 2.776 1.00 0.00 H new ATOM 0 HE1 TYR A 114 6.378 -7.303 4.815 1.00 0.00 H new ATOM 0 HE2 TYR A 114 3.737 -7.349 1.470 1.00 0.00 H new ATOM 0 HH TYR A 114 5.745 -8.266 1.435 1.00 0.00 H new ATOM 848 N HIS A 115 2.205 -2.941 3.510 1.00 0.00 N ATOM 849 CA HIS A 115 2.532 -2.258 2.264 1.00 0.00 C ATOM 850 C HIS A 115 2.770 -0.764 2.476 1.00 0.00 C ATOM 851 O HIS A 115 3.589 -0.160 1.783 1.00 0.00 O ATOM 852 CB HIS A 115 1.423 -2.476 1.231 1.00 0.00 C ATOM 853 CG HIS A 115 1.402 -3.864 0.665 1.00 0.00 C ATOM 854 ND1 HIS A 115 0.238 -4.587 0.578 1.00 0.00 N ATOM 855 CD2 HIS A 115 2.421 -4.607 0.168 1.00 0.00 C ATOM 856 CE1 HIS A 115 0.570 -5.745 0.036 1.00 0.00 C ATOM 857 NE2 HIS A 115 1.883 -5.805 -0.230 1.00 0.00 N ATOM 0 H HIS A 115 1.250 -3.296 3.558 1.00 0.00 H new ATOM 0 HA HIS A 115 3.461 -2.688 1.890 1.00 0.00 H new ATOM 0 HB2 HIS A 115 0.459 -2.266 1.694 1.00 0.00 H new ATOM 0 HB3 HIS A 115 1.549 -1.762 0.417 1.00 0.00 H new ATOM 0 HD1 HIS A 115 -0.693 -4.291 0.872 1.00 0.00 H new ATOM 0 HD2 HIS A 115 3.458 -4.313 0.099 1.00 0.00 H new ATOM 0 HE1 HIS A 115 -0.128 -6.543 -0.167 1.00 0.00 H new ATOM 865 N LYS A 116 2.061 -0.166 3.430 1.00 0.00 N ATOM 866 CA LYS A 116 2.223 1.261 3.701 1.00 0.00 C ATOM 867 C LYS A 116 3.663 1.579 4.086 1.00 0.00 C ATOM 868 O LYS A 116 4.307 2.432 3.477 1.00 0.00 O ATOM 869 CB LYS A 116 1.285 1.712 4.823 1.00 0.00 C ATOM 870 CG LYS A 116 1.261 3.222 5.014 1.00 0.00 C ATOM 871 CD LYS A 116 0.741 3.611 6.389 1.00 0.00 C ATOM 872 CE LYS A 116 1.732 3.247 7.484 1.00 0.00 C ATOM 873 NZ LYS A 116 3.098 3.766 7.193 1.00 0.00 N ATOM 0 H LYS A 116 1.378 -0.639 4.021 1.00 0.00 H new ATOM 0 HA LYS A 116 1.971 1.801 2.788 1.00 0.00 H new ATOM 0 HB2 LYS A 116 0.275 1.364 4.606 1.00 0.00 H new ATOM 0 HB3 LYS A 116 1.591 1.239 5.756 1.00 0.00 H new ATOM 0 HG2 LYS A 116 2.266 3.621 4.880 1.00 0.00 H new ATOM 0 HG3 LYS A 116 0.633 3.675 4.247 1.00 0.00 H new ATOM 0 HD2 LYS A 116 0.546 4.683 6.415 1.00 0.00 H new ATOM 0 HD3 LYS A 116 -0.209 3.110 6.575 1.00 0.00 H new ATOM 0 HE2 LYS A 116 1.386 3.650 8.436 1.00 0.00 H new ATOM 0 HE3 LYS A 116 1.771 2.163 7.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 116 3.541 4.092 8.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 116 3.675 3.009 6.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 116 3.033 4.561 6.525 1.00 0.00 H new ATOM 887 N ASN A 117 4.164 0.875 5.094 1.00 0.00 N ATOM 888 CA ASN A 117 5.528 1.077 5.571 1.00 0.00 C ATOM 889 C ASN A 117 6.543 0.643 4.520 1.00 0.00 C ATOM 890 O ASN A 117 7.570 1.293 4.322 1.00 0.00 O ATOM 891 CB ASN A 117 5.748 0.285 6.862 1.00 0.00 C ATOM 892 CG ASN A 117 7.179 0.363 7.358 1.00 0.00 C ATOM 893 OD1 ASN A 117 7.827 1.406 7.261 1.00 0.00 O ATOM 894 ND2 ASN A 117 7.683 -0.747 7.885 1.00 0.00 N ATOM 0 H ASN A 117 3.645 0.157 5.599 1.00 0.00 H new ATOM 0 HA ASN A 117 5.669 2.140 5.766 1.00 0.00 H new ATOM 0 HB2 ASN A 117 5.079 0.664 7.634 1.00 0.00 H new ATOM 0 HB3 ASN A 117 5.482 -0.759 6.693 1.00 0.00 H new ATOM 0 HD21 ASN A 117 8.643 -0.758 8.229 1.00 0.00 H new ATOM 0 HD22 ASN A 117 7.110 -1.589 7.946 1.00 0.00 H new ATOM 901 N LEU A 118 6.241 -0.459 3.850 1.00 0.00 N ATOM 902 CA LEU A 118 7.119 -1.013 2.826 1.00 0.00 C ATOM 903 C LEU A 118 7.334 -0.032 1.671 1.00 0.00 C ATOM 904 O LEU A 118 8.446 0.101 1.159 1.00 0.00 O ATOM 905 CB LEU A 118 6.516 -2.317 2.295 1.00 0.00 C ATOM 906 CG LEU A 118 7.517 -3.364 1.806 1.00 0.00 C ATOM 907 CD1 LEU A 118 6.843 -4.722 1.685 1.00 0.00 C ATOM 908 CD2 LEU A 118 8.120 -2.948 0.473 1.00 0.00 C ATOM 0 H LEU A 118 5.385 -0.993 3.998 1.00 0.00 H new ATOM 0 HA LEU A 118 8.091 -1.206 3.280 1.00 0.00 H new ATOM 0 HB2 LEU A 118 5.910 -2.762 3.084 1.00 0.00 H new ATOM 0 HB3 LEU A 118 5.842 -2.075 1.473 1.00 0.00 H new ATOM 0 HG LEU A 118 8.323 -3.439 2.536 1.00 0.00 H new ATOM 0 HD11 LEU A 118 7.567 -5.458 1.336 1.00 0.00 H new ATOM 0 HD12 LEU A 118 6.458 -5.025 2.659 1.00 0.00 H new ATOM 0 HD13 LEU A 118 6.020 -4.657 0.974 1.00 0.00 H new ATOM 0 HD21 LEU A 118 8.830 -3.706 0.142 1.00 0.00 H new ATOM 0 HD22 LEU A 118 7.328 -2.845 -0.268 1.00 0.00 H new ATOM 0 HD23 LEU A 118 8.635 -1.995 0.589 1.00 0.00 H new ATOM 920 N ILE A 119 6.272 0.663 1.280 1.00 0.00 N ATOM 921 CA ILE A 119 6.334 1.597 0.158 1.00 0.00 C ATOM 922 C ILE A 119 6.747 3.011 0.569 1.00 0.00 C ATOM 923 O ILE A 119 7.490 3.678 -0.153 1.00 0.00 O ATOM 924 CB ILE A 119 4.971 1.663 -0.556 1.00 0.00 C ATOM 925 CG1 ILE A 119 4.548 0.260 -0.993 1.00 0.00 C ATOM 926 CG2 ILE A 119 5.028 2.606 -1.749 1.00 0.00 C ATOM 927 CD1 ILE A 119 3.115 0.178 -1.474 1.00 0.00 C ATOM 0 H ILE A 119 5.356 0.598 1.723 1.00 0.00 H new ATOM 0 HA ILE A 119 7.103 1.213 -0.512 1.00 0.00 H new ATOM 0 HB ILE A 119 4.229 2.054 0.140 1.00 0.00 H new ATOM 0 HG12 ILE A 119 5.210 -0.077 -1.791 1.00 0.00 H new ATOM 0 HG13 ILE A 119 4.681 -0.427 -0.157 1.00 0.00 H new ATOM 0 HG21 ILE A 119 4.054 2.635 -2.236 1.00 0.00 H new ATOM 0 HG22 ILE A 119 5.294 3.607 -1.409 1.00 0.00 H new ATOM 0 HG23 ILE A 119 5.777 2.252 -2.457 1.00 0.00 H new ATOM 0 HD11 ILE A 119 2.888 -0.847 -1.767 1.00 0.00 H new ATOM 0 HD12 ILE A 119 2.444 0.483 -0.671 1.00 0.00 H new ATOM 0 HD13 ILE A 119 2.980 0.838 -2.331 1.00 0.00 H new ATOM 939 N GLN A 120 6.272 3.468 1.719 1.00 0.00 N ATOM 940 CA GLN A 120 6.576 4.819 2.185 1.00 0.00 C ATOM 941 C GLN A 120 8.029 4.995 2.625 1.00 0.00 C ATOM 942 O GLN A 120 8.624 6.049 2.401 1.00 0.00 O ATOM 943 CB GLN A 120 5.670 5.197 3.361 1.00 0.00 C ATOM 944 CG GLN A 120 4.215 5.401 2.991 1.00 0.00 C ATOM 945 CD GLN A 120 3.448 6.141 4.070 1.00 0.00 C ATOM 946 OE1 GLN A 120 3.815 6.104 5.246 1.00 0.00 O ATOM 947 NE2 GLN A 120 2.374 6.815 3.678 1.00 0.00 N ATOM 0 H GLN A 120 5.676 2.928 2.346 1.00 0.00 H new ATOM 0 HA GLN A 120 6.401 5.472 1.330 1.00 0.00 H new ATOM 0 HB2 GLN A 120 5.733 4.416 4.118 1.00 0.00 H new ATOM 0 HB3 GLN A 120 6.048 6.113 3.815 1.00 0.00 H new ATOM 0 HG2 GLN A 120 4.154 5.959 2.057 1.00 0.00 H new ATOM 0 HG3 GLN A 120 3.747 4.432 2.815 1.00 0.00 H new ATOM 0 HE21 GLN A 120 2.106 6.819 2.694 1.00 0.00 H new ATOM 0 HE22 GLN A 120 1.817 7.329 4.361 1.00 0.00 H new ATOM 956 N SER A 121 8.602 3.965 3.238 1.00 0.00 N ATOM 957 CA SER A 121 9.954 4.055 3.772 1.00 0.00 C ATOM 958 C SER A 121 11.064 3.739 2.767 1.00 0.00 C ATOM 959 O SER A 121 12.178 3.403 3.168 1.00 0.00 O ATOM 960 CB SER A 121 10.065 3.136 4.979 1.00 0.00 C ATOM 961 OG SER A 121 9.582 3.774 6.149 1.00 0.00 O ATOM 0 H SER A 121 8.152 3.060 3.377 1.00 0.00 H new ATOM 0 HA SER A 121 10.109 5.098 4.047 1.00 0.00 H new ATOM 0 HB2 SER A 121 9.499 2.222 4.798 1.00 0.00 H new ATOM 0 HB3 SER A 121 11.105 2.843 5.123 1.00 0.00 H new ATOM 0 HG SER A 121 9.007 3.155 6.646 1.00 0.00 H new