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 116 LYS NZ :NH3+ 171:sc= -0.814 (180deg=-0.966) USER MOD Set 1.2: A 120 GLN : amide:sc= -1.71 K(o=-2.5,f=-1.2) USER MOD Set 2.1: A 65 GLN : amide:sc=-0.000131 K(o=-3,f=-4.2) USER MOD Set 2.2: A 68 CYS SG : rot -175:sc= -1.2 USER MOD Set 2.3: A 108 HIS : no HD1:sc= -1.78 X(o=-3,f=-3) USER MOD Set 3.1: A 67 CYS SG : rot -168:sc= 0.607 USER MOD Set 3.2: A 76 CYS SG : rot -173:sc= 0.272 USER MOD Set 3.3: A 112 CYS SG : rot -76:sc= 1.18 USER MOD Set 3.4: A 115 HIS : no HD1:sc= -0.0609 K(o=2,f=-1.1) USER MOD Single : A 82 ASN : amide:sc= 0.502 K(o=0.5,f=0) USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD Single : A 86 SER OG : rot 180:sc= -1.3 USER MOD Single : A 87 LYS NZ :NH3+ -165:sc= -0.0202 (180deg=-0.208) USER MOD Single : A 90 GLN : amide:sc= -0.154 K(o=-0.15,f=-1.1!) USER MOD Single : A 91 LYS NZ :NH3+ -155:sc= -0.448 (180deg=-1.46!) USER MOD Single : A 92 SER OG : rot 157:sc= 0.389 USER MOD Single : A 94 SER OG : rot 180:sc= 0 USER MOD Single : A 95 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 96 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 LYS NZ :NH3+ -151:sc= -0.377 (180deg=-1.31!) USER MOD Single : A 104 LYS NZ :NH3+ 172:sc= -0.707 (180deg=-0.905) USER MOD Single : A 105 SER OG : rot 180:sc= -0.0446 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 117 ASN : amide:sc= -0.288 X(o=-0.29,f=-0.0091) USER MOD Single : A 121 SER OG : rot -41:sc= 0.331 USER MOD ----------------------------------------------------------------- ATOM 45 N GLN A 65 -11.298 -4.417 8.125 1.00 0.00 N ATOM 46 CA GLN A 65 -11.207 -4.759 6.707 1.00 0.00 C ATOM 47 C GLN A 65 -9.873 -5.419 6.363 1.00 0.00 C ATOM 48 O GLN A 65 -8.952 -5.456 7.178 1.00 0.00 O ATOM 49 CB GLN A 65 -11.391 -3.505 5.853 1.00 0.00 C ATOM 50 CG GLN A 65 -12.753 -2.846 6.009 1.00 0.00 C ATOM 51 CD GLN A 65 -13.867 -3.636 5.351 1.00 0.00 C ATOM 52 OE1 GLN A 65 -13.631 -4.412 4.426 1.00 0.00 O ATOM 53 NE2 GLN A 65 -15.094 -3.428 5.816 1.00 0.00 N ATOM 0 HA GLN A 65 -12.001 -5.475 6.493 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -10.617 -2.783 6.114 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -11.243 -3.766 4.805 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -12.975 -2.728 7.070 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -12.719 -1.846 5.577 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -15.244 -2.775 6.585 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -15.886 -3.921 5.404 1.00 0.00 H new ATOM 62 N LEU A 66 -9.785 -5.934 5.138 1.00 0.00 N ATOM 63 CA LEU A 66 -8.573 -6.588 4.659 1.00 0.00 C ATOM 64 C LEU A 66 -7.874 -5.725 3.610 1.00 0.00 C ATOM 65 O LEU A 66 -8.505 -4.898 2.956 1.00 0.00 O ATOM 66 CB LEU A 66 -8.905 -7.956 4.056 1.00 0.00 C ATOM 67 CG LEU A 66 -9.679 -8.904 4.973 1.00 0.00 C ATOM 68 CD1 LEU A 66 -9.923 -10.235 4.279 1.00 0.00 C ATOM 69 CD2 LEU A 66 -8.929 -9.112 6.280 1.00 0.00 C ATOM 0 H LEU A 66 -10.544 -5.910 4.457 1.00 0.00 H new ATOM 0 HA LEU A 66 -7.905 -6.724 5.510 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -9.485 -7.802 3.146 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -7.974 -8.441 3.762 1.00 0.00 H new ATOM 0 HG LEU A 66 -10.645 -8.453 5.200 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -10.475 -10.897 4.946 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -10.502 -10.071 3.370 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -8.967 -10.692 4.023 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -9.494 -9.789 6.920 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -7.949 -9.542 6.073 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -8.805 -8.154 6.785 1.00 0.00 H new ATOM 81 N CYS A 67 -6.570 -5.928 3.455 1.00 0.00 N ATOM 82 CA CYS A 67 -5.784 -5.174 2.483 1.00 0.00 C ATOM 83 C CYS A 67 -6.310 -5.398 1.065 1.00 0.00 C ATOM 84 O CYS A 67 -6.838 -6.466 0.754 1.00 0.00 O ATOM 85 CB CYS A 67 -4.314 -5.586 2.573 1.00 0.00 C ATOM 86 SG CYS A 67 -3.261 -4.871 1.289 1.00 0.00 S ATOM 0 H CYS A 67 -6.033 -6.610 3.991 1.00 0.00 H new ATOM 0 HA CYS A 67 -5.874 -4.113 2.714 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -3.926 -5.294 3.549 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -4.249 -6.673 2.516 1.00 0.00 H new ATOM 0 HG CYS A 67 -2.102 -5.460 1.300 1.00 0.00 H new ATOM 91 N CYS A 68 -6.156 -4.390 0.205 1.00 0.00 N ATOM 92 CA CYS A 68 -6.635 -4.484 -1.174 1.00 0.00 C ATOM 93 C CYS A 68 -5.496 -4.387 -2.187 1.00 0.00 C ATOM 94 O CYS A 68 -5.634 -3.747 -3.228 1.00 0.00 O ATOM 95 CB CYS A 68 -7.674 -3.396 -1.447 1.00 0.00 C ATOM 96 SG CYS A 68 -9.276 -3.717 -0.674 1.00 0.00 S ATOM 0 H CYS A 68 -5.706 -3.505 0.437 1.00 0.00 H new ATOM 0 HA CYS A 68 -7.095 -5.465 -1.292 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -7.291 -2.441 -1.087 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -7.812 -3.299 -2.524 1.00 0.00 H new ATOM 0 HG CYS A 68 -10.125 -2.803 -1.040 1.00 0.00 H new ATOM 102 N LEU A 69 -4.373 -5.021 -1.873 1.00 0.00 N ATOM 103 CA LEU A 69 -3.227 -5.036 -2.773 1.00 0.00 C ATOM 104 C LEU A 69 -2.856 -6.473 -3.112 1.00 0.00 C ATOM 105 O LEU A 69 -3.202 -7.400 -2.380 1.00 0.00 O ATOM 106 CB LEU A 69 -2.030 -4.322 -2.145 1.00 0.00 C ATOM 107 CG LEU A 69 -2.307 -2.897 -1.669 1.00 0.00 C ATOM 108 CD1 LEU A 69 -1.033 -2.255 -1.144 1.00 0.00 C ATOM 109 CD2 LEU A 69 -2.902 -2.065 -2.795 1.00 0.00 C ATOM 0 H LEU A 69 -4.232 -5.532 -1.001 1.00 0.00 H new ATOM 0 HA LEU A 69 -3.499 -4.507 -3.686 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -1.678 -4.910 -1.298 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -1.219 -4.295 -2.873 1.00 0.00 H new ATOM 0 HG LEU A 69 -3.031 -2.939 -0.855 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -1.248 -1.240 -0.809 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.649 -2.839 -0.308 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -0.287 -2.224 -1.938 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.093 -1.053 -2.438 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -2.202 -2.029 -3.630 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -3.838 -2.516 -3.125 1.00 0.00 H new ATOM 121 N ARG A 70 -2.155 -6.656 -4.223 1.00 0.00 N ATOM 122 CA ARG A 70 -1.753 -7.988 -4.651 1.00 0.00 C ATOM 123 C ARG A 70 -0.267 -8.037 -4.971 1.00 0.00 C ATOM 124 O ARG A 70 0.240 -7.210 -5.722 1.00 0.00 O ATOM 125 CB ARG A 70 -2.547 -8.406 -5.884 1.00 0.00 C ATOM 126 CG ARG A 70 -4.049 -8.315 -5.702 1.00 0.00 C ATOM 127 CD ARG A 70 -4.764 -8.437 -7.034 1.00 0.00 C ATOM 128 NE ARG A 70 -4.281 -7.440 -7.987 1.00 0.00 N ATOM 129 CZ ARG A 70 -4.211 -7.629 -9.303 1.00 0.00 C ATOM 130 NH1 ARG A 70 -4.635 -8.762 -9.848 1.00 0.00 N ATOM 131 NH2 ARG A 70 -3.722 -6.672 -10.080 1.00 0.00 N ATOM 0 H ARG A 70 -1.854 -5.902 -4.841 1.00 0.00 H new ATOM 0 HA ARG A 70 -1.957 -8.677 -3.831 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -2.253 -7.777 -6.725 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -2.283 -9.431 -6.145 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -4.386 -9.104 -5.030 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -4.306 -7.365 -5.233 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -4.612 -9.437 -7.441 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -5.837 -8.313 -6.886 1.00 0.00 H new ATOM 0 HE ARG A 70 -3.977 -6.539 -7.619 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -5.020 -9.499 -9.257 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -4.576 -8.896 -10.858 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -3.401 -5.795 -9.669 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -3.667 -6.813 -11.089 1.00 0.00 H new ATOM 145 N GLU A 71 0.424 -9.013 -4.399 1.00 0.00 N ATOM 146 CA GLU A 71 1.848 -9.175 -4.647 1.00 0.00 C ATOM 147 C GLU A 71 2.083 -10.354 -5.582 1.00 0.00 C ATOM 148 O GLU A 71 1.937 -11.512 -5.190 1.00 0.00 O ATOM 149 CB GLU A 71 2.608 -9.379 -3.338 1.00 0.00 C ATOM 150 CG GLU A 71 4.113 -9.463 -3.524 1.00 0.00 C ATOM 151 CD GLU A 71 4.840 -9.813 -2.243 1.00 0.00 C ATOM 152 OE1 GLU A 71 4.754 -10.982 -1.814 1.00 0.00 O ATOM 153 OE2 GLU A 71 5.496 -8.918 -1.668 1.00 0.00 O ATOM 0 H GLU A 71 0.023 -9.702 -3.763 1.00 0.00 H new ATOM 0 HA GLU A 71 2.221 -8.266 -5.119 1.00 0.00 H new ATOM 0 HB2 GLU A 71 2.378 -8.557 -2.660 1.00 0.00 H new ATOM 0 HB3 GLU A 71 2.256 -10.294 -2.860 1.00 0.00 H new ATOM 0 HG2 GLU A 71 4.340 -10.212 -4.282 1.00 0.00 H new ATOM 0 HG3 GLU A 71 4.483 -8.508 -3.898 1.00 0.00 H new ATOM 160 N ASP A 72 2.440 -10.047 -6.825 1.00 0.00 N ATOM 161 CA ASP A 72 2.682 -11.070 -7.835 1.00 0.00 C ATOM 162 C ASP A 72 1.402 -11.841 -8.135 1.00 0.00 C ATOM 163 O ASP A 72 1.439 -13.024 -8.476 1.00 0.00 O ATOM 164 CB ASP A 72 3.783 -12.034 -7.388 1.00 0.00 C ATOM 165 CG ASP A 72 4.325 -12.854 -8.545 1.00 0.00 C ATOM 166 OD1 ASP A 72 4.026 -12.507 -9.707 1.00 0.00 O ATOM 167 OD2 ASP A 72 5.048 -13.839 -8.290 1.00 0.00 O ATOM 0 H ASP A 72 2.569 -9.091 -7.158 1.00 0.00 H new ATOM 0 HA ASP A 72 3.013 -10.569 -8.745 1.00 0.00 H new ATOM 0 HB2 ASP A 72 4.596 -11.469 -6.932 1.00 0.00 H new ATOM 0 HB3 ASP A 72 3.390 -12.703 -6.622 1.00 0.00 H new ATOM 172 N GLY A 73 0.266 -11.160 -8.005 1.00 0.00 N ATOM 173 CA GLY A 73 -1.013 -11.787 -8.277 1.00 0.00 C ATOM 174 C GLY A 73 -1.705 -12.298 -7.026 1.00 0.00 C ATOM 175 O GLY A 73 -2.934 -12.339 -6.967 1.00 0.00 O ATOM 0 H GLY A 73 0.210 -10.184 -7.716 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -1.663 -11.069 -8.777 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -0.864 -12.617 -8.967 1.00 0.00 H new ATOM 179 N GLU A 74 -0.922 -12.683 -6.023 1.00 0.00 N ATOM 180 CA GLU A 74 -1.479 -13.203 -4.777 1.00 0.00 C ATOM 181 C GLU A 74 -1.999 -12.081 -3.881 1.00 0.00 C ATOM 182 O GLU A 74 -1.371 -11.030 -3.751 1.00 0.00 O ATOM 183 CB GLU A 74 -0.435 -14.037 -4.035 1.00 0.00 C ATOM 184 CG GLU A 74 -0.752 -15.523 -4.022 1.00 0.00 C ATOM 185 CD GLU A 74 -2.060 -15.831 -3.320 1.00 0.00 C ATOM 186 OE1 GLU A 74 -2.099 -15.747 -2.074 1.00 0.00 O ATOM 187 OE2 GLU A 74 -3.047 -16.156 -4.015 1.00 0.00 O ATOM 0 H GLU A 74 0.097 -12.645 -6.047 1.00 0.00 H new ATOM 0 HA GLU A 74 -2.325 -13.840 -5.033 1.00 0.00 H new ATOM 0 HB2 GLU A 74 0.539 -13.884 -4.500 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -0.358 -13.680 -3.008 1.00 0.00 H new ATOM 0 HG2 GLU A 74 -0.798 -15.890 -5.047 1.00 0.00 H new ATOM 0 HG3 GLU A 74 0.057 -16.060 -3.527 1.00 0.00 H new ATOM 194 N ARG A 75 -3.150 -12.328 -3.257 1.00 0.00 N ATOM 195 CA ARG A 75 -3.793 -11.351 -2.379 1.00 0.00 C ATOM 196 C ARG A 75 -3.099 -11.261 -1.022 1.00 0.00 C ATOM 197 O ARG A 75 -2.596 -12.257 -0.501 1.00 0.00 O ATOM 198 CB ARG A 75 -5.259 -11.731 -2.173 1.00 0.00 C ATOM 199 CG ARG A 75 -6.126 -10.585 -1.684 1.00 0.00 C ATOM 200 CD ARG A 75 -6.350 -9.562 -2.783 1.00 0.00 C ATOM 201 NE ARG A 75 -6.603 -10.198 -4.074 1.00 0.00 N ATOM 202 CZ ARG A 75 -7.747 -10.785 -4.401 1.00 0.00 C ATOM 203 NH1 ARG A 75 -8.748 -10.832 -3.532 1.00 0.00 N ATOM 204 NH2 ARG A 75 -7.889 -11.333 -5.600 1.00 0.00 N ATOM 0 H ARG A 75 -3.661 -13.206 -3.345 1.00 0.00 H new ATOM 0 HA ARG A 75 -3.719 -10.376 -2.860 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -5.663 -12.105 -3.114 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -5.315 -12.549 -1.455 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -7.086 -10.972 -1.342 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -5.652 -10.106 -0.828 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -7.195 -8.925 -2.520 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -5.476 -8.916 -2.861 1.00 0.00 H new ATOM 0 HE ARG A 75 -5.854 -10.190 -4.766 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -8.640 -10.416 -2.607 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -9.625 -11.285 -3.789 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -7.120 -11.303 -6.269 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -8.768 -11.785 -5.853 1.00 0.00 H new ATOM 218 N CYS A 76 -3.093 -10.059 -0.450 1.00 0.00 N ATOM 219 CA CYS A 76 -2.472 -9.828 0.850 1.00 0.00 C ATOM 220 C CYS A 76 -3.216 -10.597 1.948 1.00 0.00 C ATOM 221 O CYS A 76 -2.823 -11.707 2.305 1.00 0.00 O ATOM 222 CB CYS A 76 -2.430 -8.324 1.153 1.00 0.00 C ATOM 223 SG CYS A 76 -1.546 -7.887 2.670 1.00 0.00 S ATOM 0 H CYS A 76 -3.513 -9.229 -0.868 1.00 0.00 H new ATOM 0 HA CYS A 76 -1.447 -10.199 0.824 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -1.961 -7.810 0.314 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -3.452 -7.952 1.223 1.00 0.00 H new ATOM 0 HG CYS A 76 -1.697 -6.618 2.910 1.00 0.00 H new ATOM 228 N GLY A 77 -4.298 -10.019 2.469 1.00 0.00 N ATOM 229 CA GLY A 77 -5.062 -10.692 3.507 1.00 0.00 C ATOM 230 C GLY A 77 -4.952 -10.017 4.863 1.00 0.00 C ATOM 231 O GLY A 77 -5.885 -10.068 5.663 1.00 0.00 O ATOM 0 H GLY A 77 -4.656 -9.105 2.193 1.00 0.00 H new ATOM 0 HA2 GLY A 77 -6.110 -10.730 3.211 1.00 0.00 H new ATOM 0 HA3 GLY A 77 -4.718 -11.723 3.592 1.00 0.00 H new ATOM 235 N ARG A 78 -3.809 -9.392 5.127 1.00 0.00 N ATOM 236 CA ARG A 78 -3.591 -8.709 6.398 1.00 0.00 C ATOM 237 C ARG A 78 -4.627 -7.606 6.603 1.00 0.00 C ATOM 238 O ARG A 78 -5.036 -6.943 5.651 1.00 0.00 O ATOM 239 CB ARG A 78 -2.182 -8.116 6.448 1.00 0.00 C ATOM 240 CG ARG A 78 -1.801 -7.565 7.811 1.00 0.00 C ATOM 241 CD ARG A 78 -0.520 -6.752 7.741 1.00 0.00 C ATOM 242 NE ARG A 78 0.081 -6.559 9.060 1.00 0.00 N ATOM 243 CZ ARG A 78 0.960 -7.396 9.608 1.00 0.00 C ATOM 244 NH1 ARG A 78 1.329 -8.500 8.970 1.00 0.00 N ATOM 245 NH2 ARG A 78 1.467 -7.132 10.804 1.00 0.00 N ATOM 0 H ARG A 78 -3.022 -9.344 4.480 1.00 0.00 H new ATOM 0 HA ARG A 78 -3.697 -9.440 7.200 1.00 0.00 H new ATOM 0 HB2 ARG A 78 -1.463 -8.884 6.162 1.00 0.00 H new ATOM 0 HB3 ARG A 78 -2.106 -7.318 5.709 1.00 0.00 H new ATOM 0 HG2 ARG A 78 -2.609 -6.941 8.192 1.00 0.00 H new ATOM 0 HG3 ARG A 78 -1.674 -8.387 8.515 1.00 0.00 H new ATOM 0 HD2 ARG A 78 0.193 -7.255 7.088 1.00 0.00 H new ATOM 0 HD3 ARG A 78 -0.731 -5.781 7.294 1.00 0.00 H new ATOM 0 HE ARG A 78 -0.190 -5.733 9.593 1.00 0.00 H new ATOM 0 HH11 ARG A 78 0.939 -8.713 8.052 1.00 0.00 H new ATOM 0 HH12 ARG A 78 2.003 -9.135 9.398 1.00 0.00 H new ATOM 0 HH21 ARG A 78 1.184 -6.289 11.303 1.00 0.00 H new ATOM 0 HH22 ARG A 78 2.140 -7.772 11.225 1.00 0.00 H new ATOM 259 N ALA A 79 -5.042 -7.414 7.851 1.00 0.00 N ATOM 260 CA ALA A 79 -6.034 -6.395 8.179 1.00 0.00 C ATOM 261 C ALA A 79 -5.638 -5.032 7.622 1.00 0.00 C ATOM 262 O ALA A 79 -4.461 -4.766 7.379 1.00 0.00 O ATOM 263 CB ALA A 79 -6.220 -6.310 9.687 1.00 0.00 C ATOM 0 H ALA A 79 -4.707 -7.950 8.652 1.00 0.00 H new ATOM 0 HA ALA A 79 -6.977 -6.685 7.716 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -6.962 -5.546 9.920 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -6.559 -7.274 10.067 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -5.272 -6.049 10.156 1.00 0.00 H new ATOM 269 N ALA A 80 -6.634 -4.171 7.418 1.00 0.00 N ATOM 270 CA ALA A 80 -6.391 -2.829 6.904 1.00 0.00 C ATOM 271 C ALA A 80 -5.799 -1.943 7.993 1.00 0.00 C ATOM 272 O ALA A 80 -5.895 -2.264 9.179 1.00 0.00 O ATOM 273 CB ALA A 80 -7.679 -2.225 6.363 1.00 0.00 C ATOM 0 H ALA A 80 -7.615 -4.381 7.601 1.00 0.00 H new ATOM 0 HA ALA A 80 -5.674 -2.895 6.086 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -7.480 -1.223 5.983 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -8.063 -2.849 5.556 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -8.419 -2.170 7.162 1.00 0.00 H new ATOM 279 N GLY A 81 -5.199 -0.827 7.595 1.00 0.00 N ATOM 280 CA GLY A 81 -4.586 0.060 8.565 1.00 0.00 C ATOM 281 C GLY A 81 -5.242 1.425 8.653 1.00 0.00 C ATOM 282 O GLY A 81 -6.467 1.538 8.704 1.00 0.00 O ATOM 0 H GLY A 81 -5.126 -0.522 6.624 1.00 0.00 H new ATOM 0 HA2 GLY A 81 -4.620 -0.412 9.547 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -3.534 0.189 8.310 1.00 0.00 H new ATOM 286 N ASN A 82 -4.411 2.464 8.666 1.00 0.00 N ATOM 287 CA ASN A 82 -4.888 3.836 8.783 1.00 0.00 C ATOM 288 C ASN A 82 -4.664 4.628 7.495 1.00 0.00 C ATOM 289 O ASN A 82 -5.310 5.652 7.268 1.00 0.00 O ATOM 290 CB ASN A 82 -4.162 4.520 9.945 1.00 0.00 C ATOM 291 CG ASN A 82 -5.049 5.481 10.709 1.00 0.00 C ATOM 292 OD1 ASN A 82 -4.961 5.580 11.933 1.00 0.00 O ATOM 293 ND2 ASN A 82 -5.904 6.200 9.992 1.00 0.00 N ATOM 0 H ASN A 82 -3.397 2.379 8.596 1.00 0.00 H new ATOM 0 HA ASN A 82 -5.962 3.810 8.969 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -3.784 3.760 10.629 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -3.297 5.060 9.559 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -6.522 6.867 10.454 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -5.943 6.085 8.979 1.00 0.00 H new ATOM 300 N ALA A 83 -3.749 4.154 6.656 1.00 0.00 N ATOM 301 CA ALA A 83 -3.441 4.834 5.402 1.00 0.00 C ATOM 302 C ALA A 83 -4.462 4.506 4.318 1.00 0.00 C ATOM 303 O ALA A 83 -5.282 3.602 4.470 1.00 0.00 O ATOM 304 CB ALA A 83 -2.041 4.468 4.936 1.00 0.00 C ATOM 0 H ALA A 83 -3.209 3.304 6.820 1.00 0.00 H new ATOM 0 HA ALA A 83 -3.488 5.907 5.586 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -1.823 4.982 4.000 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -1.316 4.769 5.692 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -1.979 3.391 4.782 1.00 0.00 H new ATOM 310 N SER A 84 -4.398 5.253 3.220 1.00 0.00 N ATOM 311 CA SER A 84 -5.308 5.053 2.101 1.00 0.00 C ATOM 312 C SER A 84 -4.543 5.039 0.782 1.00 0.00 C ATOM 313 O SER A 84 -3.550 5.751 0.627 1.00 0.00 O ATOM 314 CB SER A 84 -6.358 6.166 2.066 1.00 0.00 C ATOM 315 OG SER A 84 -6.727 6.563 3.375 1.00 0.00 O ATOM 0 H SER A 84 -3.722 6.005 3.083 1.00 0.00 H new ATOM 0 HA SER A 84 -5.803 4.091 2.235 1.00 0.00 H new ATOM 0 HB2 SER A 84 -5.965 7.024 1.520 1.00 0.00 H new ATOM 0 HB3 SER A 84 -7.240 5.821 1.526 1.00 0.00 H new ATOM 0 HG SER A 84 -7.397 7.276 3.324 1.00 0.00 H new ATOM 321 N PHE A 85 -5.000 4.225 -0.161 1.00 0.00 N ATOM 322 CA PHE A 85 -4.359 4.149 -1.467 1.00 0.00 C ATOM 323 C PHE A 85 -4.482 5.493 -2.173 1.00 0.00 C ATOM 324 O PHE A 85 -5.567 6.072 -2.234 1.00 0.00 O ATOM 325 CB PHE A 85 -4.999 3.046 -2.312 1.00 0.00 C ATOM 326 CG PHE A 85 -4.332 2.835 -3.641 1.00 0.00 C ATOM 327 CD1 PHE A 85 -3.079 2.249 -3.718 1.00 0.00 C ATOM 328 CD2 PHE A 85 -4.964 3.216 -4.815 1.00 0.00 C ATOM 329 CE1 PHE A 85 -2.467 2.048 -4.941 1.00 0.00 C ATOM 330 CE2 PHE A 85 -4.359 3.016 -6.040 1.00 0.00 C ATOM 331 CZ PHE A 85 -3.110 2.430 -6.103 1.00 0.00 C ATOM 0 H PHE A 85 -5.807 3.612 -0.047 1.00 0.00 H new ATOM 0 HA PHE A 85 -3.304 3.909 -1.333 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -4.974 2.112 -1.751 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -6.048 3.291 -2.478 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -2.575 1.946 -2.812 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -5.941 3.675 -4.771 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -1.488 1.593 -4.988 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -4.862 3.317 -6.947 1.00 0.00 H new ATOM 0 HZ PHE A 85 -2.636 2.270 -7.060 1.00 0.00 H new ATOM 341 N SER A 86 -3.372 5.995 -2.700 1.00 0.00 N ATOM 342 CA SER A 86 -3.379 7.285 -3.380 1.00 0.00 C ATOM 343 C SER A 86 -2.464 7.285 -4.599 1.00 0.00 C ATOM 344 O SER A 86 -1.874 6.264 -4.952 1.00 0.00 O ATOM 345 CB SER A 86 -2.945 8.385 -2.411 1.00 0.00 C ATOM 346 OG SER A 86 -1.672 8.100 -1.853 1.00 0.00 O ATOM 0 H SER A 86 -2.463 5.534 -2.671 1.00 0.00 H new ATOM 0 HA SER A 86 -4.396 7.474 -3.724 1.00 0.00 H new ATOM 0 HB2 SER A 86 -2.911 9.341 -2.933 1.00 0.00 H new ATOM 0 HB3 SER A 86 -3.682 8.483 -1.614 1.00 0.00 H new ATOM 0 HG SER A 86 -1.416 8.819 -1.238 1.00 0.00 H new ATOM 352 N LYS A 87 -2.362 8.447 -5.240 1.00 0.00 N ATOM 353 CA LYS A 87 -1.516 8.607 -6.416 1.00 0.00 C ATOM 354 C LYS A 87 -0.050 8.598 -6.005 1.00 0.00 C ATOM 355 O LYS A 87 0.792 7.985 -6.664 1.00 0.00 O ATOM 356 CB LYS A 87 -1.851 9.919 -7.131 1.00 0.00 C ATOM 357 CG LYS A 87 -3.342 10.133 -7.347 1.00 0.00 C ATOM 358 CD LYS A 87 -3.841 9.401 -8.581 1.00 0.00 C ATOM 359 CE LYS A 87 -3.367 10.076 -9.859 1.00 0.00 C ATOM 360 NZ LYS A 87 -4.016 11.402 -10.063 1.00 0.00 N ATOM 0 H LYS A 87 -2.858 9.294 -4.962 1.00 0.00 H new ATOM 0 HA LYS A 87 -1.699 7.777 -7.099 1.00 0.00 H new ATOM 0 HB2 LYS A 87 -1.454 10.751 -6.550 1.00 0.00 H new ATOM 0 HB3 LYS A 87 -1.347 9.935 -8.097 1.00 0.00 H new ATOM 0 HG2 LYS A 87 -3.890 9.786 -6.471 1.00 0.00 H new ATOM 0 HG3 LYS A 87 -3.546 11.199 -7.449 1.00 0.00 H new ATOM 0 HD2 LYS A 87 -3.489 8.370 -8.561 1.00 0.00 H new ATOM 0 HD3 LYS A 87 -4.930 9.366 -8.569 1.00 0.00 H new ATOM 0 HE2 LYS A 87 -2.285 10.204 -9.822 1.00 0.00 H new ATOM 0 HE3 LYS A 87 -3.583 9.432 -10.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 -3.871 11.712 -11.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 -5.035 11.323 -9.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 -3.596 12.098 -9.414 1.00 0.00 H new ATOM 374 N ARG A 88 0.247 9.286 -4.906 1.00 0.00 N ATOM 375 CA ARG A 88 1.604 9.352 -4.383 1.00 0.00 C ATOM 376 C ARG A 88 2.164 7.946 -4.212 1.00 0.00 C ATOM 377 O ARG A 88 3.311 7.673 -4.568 1.00 0.00 O ATOM 378 CB ARG A 88 1.615 10.109 -3.050 1.00 0.00 C ATOM 379 CG ARG A 88 2.911 9.975 -2.256 1.00 0.00 C ATOM 380 CD ARG A 88 2.921 8.722 -1.390 1.00 0.00 C ATOM 381 NE ARG A 88 1.629 8.490 -0.750 1.00 0.00 N ATOM 382 CZ ARG A 88 1.288 8.959 0.446 1.00 0.00 C ATOM 383 NH1 ARG A 88 2.115 9.747 1.123 1.00 0.00 N ATOM 384 NH2 ARG A 88 0.104 8.654 0.961 1.00 0.00 N ATOM 0 H ARG A 88 -0.439 9.807 -4.360 1.00 0.00 H new ATOM 0 HA ARG A 88 2.236 9.890 -5.089 1.00 0.00 H new ATOM 0 HB2 ARG A 88 1.431 11.165 -3.245 1.00 0.00 H new ATOM 0 HB3 ARG A 88 0.789 9.750 -2.436 1.00 0.00 H new ATOM 0 HG2 ARG A 88 3.756 9.948 -2.943 1.00 0.00 H new ATOM 0 HG3 ARG A 88 3.042 10.854 -1.624 1.00 0.00 H new ATOM 0 HD2 ARG A 88 3.182 7.859 -2.003 1.00 0.00 H new ATOM 0 HD3 ARG A 88 3.693 8.815 -0.626 1.00 0.00 H new ATOM 0 HE ARG A 88 0.942 7.930 -1.255 1.00 0.00 H new ATOM 0 HH11 ARG A 88 3.021 9.997 0.726 1.00 0.00 H new ATOM 0 HH12 ARG A 88 1.845 10.102 2.040 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -0.542 8.061 0.439 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -0.161 9.012 1.879 1.00 0.00 H new ATOM 398 N ILE A 89 1.341 7.054 -3.666 1.00 0.00 N ATOM 399 CA ILE A 89 1.748 5.671 -3.463 1.00 0.00 C ATOM 400 C ILE A 89 1.978 4.990 -4.805 1.00 0.00 C ATOM 401 O ILE A 89 2.913 4.207 -4.964 1.00 0.00 O ATOM 402 CB ILE A 89 0.695 4.881 -2.659 1.00 0.00 C ATOM 403 CG1 ILE A 89 0.370 5.620 -1.358 1.00 0.00 C ATOM 404 CG2 ILE A 89 1.194 3.473 -2.374 1.00 0.00 C ATOM 405 CD1 ILE A 89 -0.427 4.807 -0.364 1.00 0.00 C ATOM 0 H ILE A 89 0.392 7.266 -3.358 1.00 0.00 H new ATOM 0 HA ILE A 89 2.676 5.682 -2.891 1.00 0.00 H new ATOM 0 HB ILE A 89 -0.218 4.802 -3.249 1.00 0.00 H new ATOM 0 HG12 ILE A 89 1.303 5.933 -0.889 1.00 0.00 H new ATOM 0 HG13 ILE A 89 -0.186 6.526 -1.598 1.00 0.00 H new ATOM 0 HG21 ILE A 89 0.440 2.928 -1.806 1.00 0.00 H new ATOM 0 HG22 ILE A 89 1.383 2.957 -3.315 1.00 0.00 H new ATOM 0 HG23 ILE A 89 2.117 3.524 -1.796 1.00 0.00 H new ATOM 0 HD11 ILE A 89 -0.614 5.405 0.528 1.00 0.00 H new ATOM 0 HD12 ILE A 89 -1.377 4.516 -0.811 1.00 0.00 H new ATOM 0 HD13 ILE A 89 0.135 3.914 -0.091 1.00 0.00 H new ATOM 417 N GLN A 90 1.117 5.302 -5.773 1.00 0.00 N ATOM 418 CA GLN A 90 1.241 4.740 -7.111 1.00 0.00 C ATOM 419 C GLN A 90 2.605 5.100 -7.686 1.00 0.00 C ATOM 420 O GLN A 90 3.261 4.284 -8.333 1.00 0.00 O ATOM 421 CB GLN A 90 0.134 5.279 -8.019 1.00 0.00 C ATOM 422 CG GLN A 90 -0.074 4.460 -9.283 1.00 0.00 C ATOM 423 CD GLN A 90 -0.465 5.317 -10.471 1.00 0.00 C ATOM 424 OE1 GLN A 90 0.011 6.442 -10.623 1.00 0.00 O ATOM 425 NE2 GLN A 90 -1.346 4.792 -11.314 1.00 0.00 N ATOM 0 H GLN A 90 0.330 5.939 -5.653 1.00 0.00 H new ATOM 0 HA GLN A 90 1.145 3.656 -7.053 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -0.800 5.309 -7.459 1.00 0.00 H new ATOM 0 HB3 GLN A 90 0.372 6.306 -8.297 1.00 0.00 H new ATOM 0 HG2 GLN A 90 0.842 3.918 -9.516 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -0.849 3.714 -9.106 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -1.714 3.855 -11.149 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -1.654 5.325 -12.127 1.00 0.00 H new ATOM 434 N LYS A 91 3.017 6.341 -7.439 1.00 0.00 N ATOM 435 CA LYS A 91 4.311 6.829 -7.893 1.00 0.00 C ATOM 436 C LYS A 91 5.421 6.042 -7.210 1.00 0.00 C ATOM 437 O LYS A 91 6.339 5.544 -7.861 1.00 0.00 O ATOM 438 CB LYS A 91 4.436 8.325 -7.574 1.00 0.00 C ATOM 439 CG LYS A 91 5.851 8.886 -7.659 1.00 0.00 C ATOM 440 CD LYS A 91 6.059 9.688 -8.931 1.00 0.00 C ATOM 441 CE LYS A 91 7.259 10.611 -8.808 1.00 0.00 C ATOM 442 NZ LYS A 91 7.297 11.302 -7.489 1.00 0.00 N ATOM 0 H LYS A 91 2.468 7.029 -6.924 1.00 0.00 H new ATOM 0 HA LYS A 91 4.398 6.693 -8.971 1.00 0.00 H new ATOM 0 HB2 LYS A 91 3.799 8.882 -8.261 1.00 0.00 H new ATOM 0 HB3 LYS A 91 4.052 8.500 -6.569 1.00 0.00 H new ATOM 0 HG2 LYS A 91 6.044 9.519 -6.793 1.00 0.00 H new ATOM 0 HG3 LYS A 91 6.570 8.068 -7.622 1.00 0.00 H new ATOM 0 HD2 LYS A 91 6.203 9.010 -9.772 1.00 0.00 H new ATOM 0 HD3 LYS A 91 5.166 10.275 -9.144 1.00 0.00 H new ATOM 0 HE2 LYS A 91 8.175 10.035 -8.942 1.00 0.00 H new ATOM 0 HE3 LYS A 91 7.229 11.353 -9.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 7.830 12.191 -7.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 6.327 11.510 -7.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 7.761 10.689 -6.789 1.00 0.00 H new ATOM 456 N SER A 92 5.328 5.945 -5.888 1.00 0.00 N ATOM 457 CA SER A 92 6.309 5.210 -5.104 1.00 0.00 C ATOM 458 C SER A 92 6.476 3.801 -5.656 1.00 0.00 C ATOM 459 O SER A 92 7.577 3.251 -5.667 1.00 0.00 O ATOM 460 CB SER A 92 5.875 5.155 -3.638 1.00 0.00 C ATOM 461 OG SER A 92 6.591 4.158 -2.930 1.00 0.00 O ATOM 0 H SER A 92 4.581 6.368 -5.338 1.00 0.00 H new ATOM 0 HA SER A 92 7.267 5.726 -5.168 1.00 0.00 H new ATOM 0 HB2 SER A 92 6.039 6.126 -3.170 1.00 0.00 H new ATOM 0 HB3 SER A 92 4.806 4.950 -3.580 1.00 0.00 H new ATOM 0 HG SER A 92 6.580 4.365 -1.972 1.00 0.00 H new ATOM 467 N ILE A 93 5.370 3.223 -6.112 1.00 0.00 N ATOM 468 CA ILE A 93 5.383 1.883 -6.682 1.00 0.00 C ATOM 469 C ILE A 93 6.001 1.902 -8.076 1.00 0.00 C ATOM 470 O ILE A 93 6.800 1.034 -8.426 1.00 0.00 O ATOM 471 CB ILE A 93 3.953 1.298 -6.764 1.00 0.00 C ATOM 472 CG1 ILE A 93 3.351 1.164 -5.365 1.00 0.00 C ATOM 473 CG2 ILE A 93 3.955 -0.053 -7.471 1.00 0.00 C ATOM 474 CD1 ILE A 93 1.877 0.818 -5.372 1.00 0.00 C ATOM 0 H ILE A 93 4.451 3.664 -6.097 1.00 0.00 H new ATOM 0 HA ILE A 93 5.984 1.252 -6.027 1.00 0.00 H new ATOM 0 HB ILE A 93 3.339 1.985 -7.346 1.00 0.00 H new ATOM 0 HG12 ILE A 93 3.894 0.394 -4.817 1.00 0.00 H new ATOM 0 HG13 ILE A 93 3.494 2.100 -4.826 1.00 0.00 H new ATOM 0 HG21 ILE A 93 2.938 -0.442 -7.515 1.00 0.00 H new ATOM 0 HG22 ILE A 93 4.342 0.066 -8.483 1.00 0.00 H new ATOM 0 HG23 ILE A 93 4.587 -0.751 -6.921 1.00 0.00 H new ATOM 0 HD11 ILE A 93 1.517 0.739 -4.346 1.00 0.00 H new ATOM 0 HD12 ILE A 93 1.322 1.599 -5.892 1.00 0.00 H new ATOM 0 HD13 ILE A 93 1.729 -0.133 -5.883 1.00 0.00 H new ATOM 486 N SER A 94 5.624 2.903 -8.864 1.00 0.00 N ATOM 487 CA SER A 94 6.128 3.041 -10.225 1.00 0.00 C ATOM 488 C SER A 94 7.652 3.125 -10.241 1.00 0.00 C ATOM 489 O SER A 94 8.301 2.560 -11.121 1.00 0.00 O ATOM 490 CB SER A 94 5.524 4.278 -10.889 1.00 0.00 C ATOM 491 OG SER A 94 5.677 4.227 -12.297 1.00 0.00 O ATOM 0 H SER A 94 4.969 3.633 -8.582 1.00 0.00 H new ATOM 0 HA SER A 94 5.832 2.155 -10.787 1.00 0.00 H new ATOM 0 HB2 SER A 94 4.466 4.350 -10.637 1.00 0.00 H new ATOM 0 HB3 SER A 94 6.006 5.175 -10.500 1.00 0.00 H new ATOM 0 HG SER A 94 5.281 5.029 -12.698 1.00 0.00 H new ATOM 497 N GLN A 95 8.218 3.835 -9.270 1.00 0.00 N ATOM 498 CA GLN A 95 9.667 3.976 -9.182 1.00 0.00 C ATOM 499 C GLN A 95 10.301 2.647 -8.786 1.00 0.00 C ATOM 500 O GLN A 95 11.345 2.261 -9.311 1.00 0.00 O ATOM 501 CB GLN A 95 10.040 5.066 -8.176 1.00 0.00 C ATOM 502 CG GLN A 95 11.042 6.072 -8.720 1.00 0.00 C ATOM 503 CD GLN A 95 11.151 7.317 -7.861 1.00 0.00 C ATOM 504 OE1 GLN A 95 11.016 7.256 -6.639 1.00 0.00 O ATOM 505 NE2 GLN A 95 11.387 8.456 -8.500 1.00 0.00 N ATOM 0 H GLN A 95 7.699 4.319 -8.537 1.00 0.00 H new ATOM 0 HA GLN A 95 10.048 4.268 -10.161 1.00 0.00 H new ATOM 0 HB2 GLN A 95 9.136 5.593 -7.871 1.00 0.00 H new ATOM 0 HB3 GLN A 95 10.454 4.599 -7.282 1.00 0.00 H new ATOM 0 HG2 GLN A 95 12.022 5.599 -8.792 1.00 0.00 H new ATOM 0 HG3 GLN A 95 10.751 6.358 -9.731 1.00 0.00 H new ATOM 0 HE21 GLN A 95 11.492 8.459 -9.515 1.00 0.00 H new ATOM 0 HE22 GLN A 95 11.463 9.328 -7.977 1.00 0.00 H new ATOM 514 N LYS A 96 9.653 1.951 -7.858 1.00 0.00 N ATOM 515 CA LYS A 96 10.133 0.656 -7.395 1.00 0.00 C ATOM 516 C LYS A 96 10.035 -0.378 -8.508 1.00 0.00 C ATOM 517 O LYS A 96 10.948 -1.178 -8.707 1.00 0.00 O ATOM 518 CB LYS A 96 9.303 0.174 -6.200 1.00 0.00 C ATOM 519 CG LYS A 96 9.426 1.045 -4.965 1.00 0.00 C ATOM 520 CD LYS A 96 8.241 0.848 -4.029 1.00 0.00 C ATOM 521 CE LYS A 96 8.116 -0.596 -3.572 1.00 0.00 C ATOM 522 NZ LYS A 96 9.178 -0.966 -2.597 1.00 0.00 N ATOM 0 H LYS A 96 8.791 2.264 -7.411 1.00 0.00 H new ATOM 0 HA LYS A 96 11.174 0.773 -7.095 1.00 0.00 H new ATOM 0 HB2 LYS A 96 8.255 0.128 -6.495 1.00 0.00 H new ATOM 0 HB3 LYS A 96 9.608 -0.841 -5.946 1.00 0.00 H new ATOM 0 HG2 LYS A 96 10.351 0.806 -4.440 1.00 0.00 H new ATOM 0 HG3 LYS A 96 9.489 2.092 -5.261 1.00 0.00 H new ATOM 0 HD2 LYS A 96 8.353 1.496 -3.160 1.00 0.00 H new ATOM 0 HD3 LYS A 96 7.324 1.150 -4.535 1.00 0.00 H new ATOM 0 HE2 LYS A 96 7.137 -0.749 -3.117 1.00 0.00 H new ATOM 0 HE3 LYS A 96 8.172 -1.256 -4.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 96 9.056 -1.958 -2.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 96 10.112 -0.845 -3.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 96 9.109 -0.353 -1.759 1.00 0.00 H new ATOM 536 N LYS A 97 8.915 -0.343 -9.230 1.00 0.00 N ATOM 537 CA LYS A 97 8.655 -1.288 -10.310 1.00 0.00 C ATOM 538 C LYS A 97 8.453 -2.684 -9.732 1.00 0.00 C ATOM 539 O LYS A 97 9.156 -3.630 -10.087 1.00 0.00 O ATOM 540 CB LYS A 97 9.792 -1.285 -11.339 1.00 0.00 C ATOM 541 CG LYS A 97 9.794 -0.061 -12.240 1.00 0.00 C ATOM 542 CD LYS A 97 8.856 -0.245 -13.423 1.00 0.00 C ATOM 543 CE LYS A 97 7.793 0.840 -13.472 1.00 0.00 C ATOM 544 NZ LYS A 97 6.716 0.511 -14.446 1.00 0.00 N ATOM 0 H LYS A 97 8.169 0.337 -9.083 1.00 0.00 H new ATOM 0 HA LYS A 97 7.746 -0.981 -10.828 1.00 0.00 H new ATOM 0 HB2 LYS A 97 10.746 -1.341 -10.814 1.00 0.00 H new ATOM 0 HB3 LYS A 97 9.715 -2.180 -11.956 1.00 0.00 H new ATOM 0 HG2 LYS A 97 9.492 0.816 -11.667 1.00 0.00 H new ATOM 0 HG3 LYS A 97 10.805 0.126 -12.601 1.00 0.00 H new ATOM 0 HD2 LYS A 97 9.431 -0.233 -14.349 1.00 0.00 H new ATOM 0 HD3 LYS A 97 8.376 -1.222 -13.359 1.00 0.00 H new ATOM 0 HE2 LYS A 97 7.360 0.970 -12.480 1.00 0.00 H new ATOM 0 HE3 LYS A 97 8.254 1.789 -13.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 6.009 1.274 -14.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 7.126 0.411 -15.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 6.260 -0.382 -14.170 1.00 0.00 H new ATOM 558 N VAL A 98 7.481 -2.793 -8.829 1.00 0.00 N ATOM 559 CA VAL A 98 7.171 -4.057 -8.174 1.00 0.00 C ATOM 560 C VAL A 98 5.870 -4.653 -8.699 1.00 0.00 C ATOM 561 O VAL A 98 5.036 -3.946 -9.267 1.00 0.00 O ATOM 562 CB VAL A 98 7.057 -3.873 -6.649 1.00 0.00 C ATOM 563 CG1 VAL A 98 8.411 -3.523 -6.050 1.00 0.00 C ATOM 564 CG2 VAL A 98 6.030 -2.799 -6.318 1.00 0.00 C ATOM 0 H VAL A 98 6.892 -2.014 -8.534 1.00 0.00 H new ATOM 0 HA VAL A 98 7.990 -4.740 -8.399 1.00 0.00 H new ATOM 0 HB VAL A 98 6.723 -4.814 -6.212 1.00 0.00 H new ATOM 0 HG11 VAL A 98 8.310 -3.397 -4.972 1.00 0.00 H new ATOM 0 HG12 VAL A 98 9.119 -4.326 -6.257 1.00 0.00 H new ATOM 0 HG13 VAL A 98 8.775 -2.595 -6.491 1.00 0.00 H new ATOM 0 HG21 VAL A 98 5.962 -2.682 -5.236 1.00 0.00 H new ATOM 0 HG22 VAL A 98 6.335 -1.854 -6.767 1.00 0.00 H new ATOM 0 HG23 VAL A 98 5.057 -3.092 -6.713 1.00 0.00 H new ATOM 574 N LYS A 99 5.696 -5.955 -8.495 1.00 0.00 N ATOM 575 CA LYS A 99 4.498 -6.653 -8.950 1.00 0.00 C ATOM 576 C LYS A 99 3.313 -6.387 -8.025 1.00 0.00 C ATOM 577 O LYS A 99 2.693 -7.319 -7.514 1.00 0.00 O ATOM 578 CB LYS A 99 4.762 -8.157 -9.031 1.00 0.00 C ATOM 579 CG LYS A 99 5.826 -8.532 -10.049 1.00 0.00 C ATOM 580 CD LYS A 99 5.246 -9.382 -11.166 1.00 0.00 C ATOM 581 CE LYS A 99 6.108 -9.326 -12.415 1.00 0.00 C ATOM 582 NZ LYS A 99 6.416 -7.924 -12.815 1.00 0.00 N ATOM 0 H LYS A 99 6.372 -6.550 -8.016 1.00 0.00 H new ATOM 0 HA LYS A 99 4.249 -6.274 -9.941 1.00 0.00 H new ATOM 0 HB2 LYS A 99 5.067 -8.518 -8.049 1.00 0.00 H new ATOM 0 HB3 LYS A 99 3.833 -8.668 -9.284 1.00 0.00 H new ATOM 0 HG2 LYS A 99 6.266 -7.627 -10.469 1.00 0.00 H new ATOM 0 HG3 LYS A 99 6.630 -9.077 -9.554 1.00 0.00 H new ATOM 0 HD2 LYS A 99 5.158 -10.415 -10.830 1.00 0.00 H new ATOM 0 HD3 LYS A 99 4.239 -9.037 -11.402 1.00 0.00 H new ATOM 0 HE2 LYS A 99 7.038 -9.866 -12.239 1.00 0.00 H new ATOM 0 HE3 LYS A 99 5.596 -9.833 -13.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 99 6.550 -7.878 -13.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 99 5.628 -7.304 -12.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 99 7.286 -7.610 -12.339 1.00 0.00 H new ATOM 596 N ILE A 100 2.998 -5.113 -7.820 1.00 0.00 N ATOM 597 CA ILE A 100 1.887 -4.732 -6.963 1.00 0.00 C ATOM 598 C ILE A 100 0.928 -3.817 -7.710 1.00 0.00 C ATOM 599 O ILE A 100 1.324 -2.771 -8.224 1.00 0.00 O ATOM 600 CB ILE A 100 2.371 -4.030 -5.676 1.00 0.00 C ATOM 601 CG1 ILE A 100 3.301 -4.951 -4.884 1.00 0.00 C ATOM 602 CG2 ILE A 100 1.185 -3.607 -4.819 1.00 0.00 C ATOM 603 CD1 ILE A 100 3.822 -4.331 -3.606 1.00 0.00 C ATOM 0 H ILE A 100 3.498 -4.328 -8.237 1.00 0.00 H new ATOM 0 HA ILE A 100 1.371 -5.649 -6.678 1.00 0.00 H new ATOM 0 HB ILE A 100 2.927 -3.136 -5.959 1.00 0.00 H new ATOM 0 HG12 ILE A 100 2.768 -5.870 -4.641 1.00 0.00 H new ATOM 0 HG13 ILE A 100 4.146 -5.229 -5.514 1.00 0.00 H new ATOM 0 HG21 ILE A 100 1.546 -3.114 -3.916 1.00 0.00 H new ATOM 0 HG22 ILE A 100 0.556 -2.917 -5.383 1.00 0.00 H new ATOM 0 HG23 ILE A 100 0.603 -4.486 -4.544 1.00 0.00 H new ATOM 0 HD11 ILE A 100 4.474 -5.041 -3.097 1.00 0.00 H new ATOM 0 HD12 ILE A 100 4.383 -3.427 -3.843 1.00 0.00 H new ATOM 0 HD13 ILE A 100 2.984 -4.078 -2.956 1.00 0.00 H new ATOM 615 N GLU A 101 -0.333 -4.221 -7.775 1.00 0.00 N ATOM 616 CA GLU A 101 -1.352 -3.438 -8.458 1.00 0.00 C ATOM 617 C GLU A 101 -2.676 -3.517 -7.714 1.00 0.00 C ATOM 618 O GLU A 101 -3.017 -4.549 -7.137 1.00 0.00 O ATOM 619 CB GLU A 101 -1.524 -3.925 -9.896 1.00 0.00 C ATOM 620 CG GLU A 101 -0.379 -3.521 -10.811 1.00 0.00 C ATOM 621 CD GLU A 101 -0.199 -2.016 -10.883 1.00 0.00 C ATOM 622 OE1 GLU A 101 -0.957 -1.362 -11.628 1.00 0.00 O ATOM 623 OE2 GLU A 101 0.701 -1.492 -10.192 1.00 0.00 O ATOM 0 H GLU A 101 -0.675 -5.089 -7.362 1.00 0.00 H new ATOM 0 HA GLU A 101 -1.028 -2.397 -8.478 1.00 0.00 H new ATOM 0 HB2 GLU A 101 -1.613 -5.011 -9.896 1.00 0.00 H new ATOM 0 HB3 GLU A 101 -2.457 -3.529 -10.297 1.00 0.00 H new ATOM 0 HG2 GLU A 101 0.545 -3.978 -10.456 1.00 0.00 H new ATOM 0 HG3 GLU A 101 -0.563 -3.910 -11.812 1.00 0.00 H new ATOM 630 N LEU A 102 -3.420 -2.420 -7.730 1.00 0.00 N ATOM 631 CA LEU A 102 -4.700 -2.365 -7.044 1.00 0.00 C ATOM 632 C LEU A 102 -5.739 -3.256 -7.705 1.00 0.00 C ATOM 633 O LEU A 102 -5.887 -3.262 -8.927 1.00 0.00 O ATOM 634 CB LEU A 102 -5.234 -0.937 -6.997 1.00 0.00 C ATOM 635 CG LEU A 102 -6.606 -0.811 -6.337 1.00 0.00 C ATOM 636 CD1 LEU A 102 -6.471 -0.450 -4.870 1.00 0.00 C ATOM 637 CD2 LEU A 102 -7.462 0.204 -7.060 1.00 0.00 C ATOM 0 H LEU A 102 -3.159 -1.559 -8.210 1.00 0.00 H new ATOM 0 HA LEU A 102 -4.523 -2.726 -6.031 1.00 0.00 H new ATOM 0 HB2 LEU A 102 -4.523 -0.311 -6.457 1.00 0.00 H new ATOM 0 HB3 LEU A 102 -5.293 -0.548 -8.014 1.00 0.00 H new ATOM 0 HG LEU A 102 -7.100 -1.781 -6.404 1.00 0.00 H new ATOM 0 HD11 LEU A 102 -7.462 -0.366 -4.423 1.00 0.00 H new ATOM 0 HD12 LEU A 102 -5.905 -1.226 -4.355 1.00 0.00 H new ATOM 0 HD13 LEU A 102 -5.949 0.502 -4.776 1.00 0.00 H new ATOM 0 HD21 LEU A 102 -8.433 0.275 -6.571 1.00 0.00 H new ATOM 0 HD22 LEU A 102 -6.971 1.177 -7.036 1.00 0.00 H new ATOM 0 HD23 LEU A 102 -7.599 -0.107 -8.096 1.00 0.00 H new ATOM 649 N ASP A 103 -6.460 -4.004 -6.881 1.00 0.00 N ATOM 650 CA ASP A 103 -7.523 -4.869 -7.364 1.00 0.00 C ATOM 651 C ASP A 103 -8.804 -4.052 -7.448 1.00 0.00 C ATOM 652 O ASP A 103 -9.245 -3.480 -6.451 1.00 0.00 O ATOM 653 CB ASP A 103 -7.716 -6.060 -6.426 1.00 0.00 C ATOM 654 CG ASP A 103 -8.698 -7.079 -6.975 1.00 0.00 C ATOM 655 OD1 ASP A 103 -9.032 -6.995 -8.175 1.00 0.00 O ATOM 656 OD2 ASP A 103 -9.129 -7.964 -6.205 1.00 0.00 O ATOM 0 H ASP A 103 -6.326 -4.028 -5.870 1.00 0.00 H new ATOM 0 HA ASP A 103 -7.262 -5.259 -8.348 1.00 0.00 H new ATOM 0 HB2 ASP A 103 -6.754 -6.543 -6.255 1.00 0.00 H new ATOM 0 HB3 ASP A 103 -8.070 -5.703 -5.459 1.00 0.00 H new ATOM 661 N LYS A 104 -9.392 -3.984 -8.634 1.00 0.00 N ATOM 662 CA LYS A 104 -10.607 -3.201 -8.830 1.00 0.00 C ATOM 663 C LYS A 104 -11.853 -3.940 -8.344 1.00 0.00 C ATOM 664 O LYS A 104 -12.915 -3.336 -8.191 1.00 0.00 O ATOM 665 CB LYS A 104 -10.752 -2.820 -10.300 1.00 0.00 C ATOM 666 CG LYS A 104 -9.480 -2.233 -10.890 1.00 0.00 C ATOM 667 CD LYS A 104 -9.762 -1.002 -11.735 1.00 0.00 C ATOM 668 CE LYS A 104 -9.189 0.255 -11.101 1.00 0.00 C ATOM 669 NZ LYS A 104 -7.726 0.136 -10.843 1.00 0.00 N ATOM 0 H LYS A 104 -9.052 -4.458 -9.471 1.00 0.00 H new ATOM 0 HA LYS A 104 -10.516 -2.296 -8.230 1.00 0.00 H new ATOM 0 HB2 LYS A 104 -11.037 -3.703 -10.872 1.00 0.00 H new ATOM 0 HB3 LYS A 104 -11.561 -2.097 -10.404 1.00 0.00 H new ATOM 0 HG2 LYS A 104 -8.794 -1.971 -10.085 1.00 0.00 H new ATOM 0 HG3 LYS A 104 -8.982 -2.986 -11.501 1.00 0.00 H new ATOM 0 HD2 LYS A 104 -9.335 -1.136 -12.729 1.00 0.00 H new ATOM 0 HD3 LYS A 104 -10.838 -0.887 -11.864 1.00 0.00 H new ATOM 0 HE2 LYS A 104 -9.373 1.107 -11.756 1.00 0.00 H new ATOM 0 HE3 LYS A 104 -9.707 0.456 -10.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 104 -7.351 1.057 -10.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 104 -7.561 -0.569 -10.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 104 -7.243 -0.163 -11.714 1.00 0.00 H new ATOM 683 N SER A 105 -11.723 -5.239 -8.086 1.00 0.00 N ATOM 684 CA SER A 105 -12.852 -6.031 -7.603 1.00 0.00 C ATOM 685 C SER A 105 -13.025 -5.882 -6.088 1.00 0.00 C ATOM 686 O SER A 105 -13.810 -6.605 -5.473 1.00 0.00 O ATOM 687 CB SER A 105 -12.658 -7.508 -7.955 1.00 0.00 C ATOM 688 OG SER A 105 -11.714 -8.119 -7.090 1.00 0.00 O ATOM 0 H SER A 105 -10.855 -5.762 -8.202 1.00 0.00 H new ATOM 0 HA SER A 105 -13.752 -5.658 -8.093 1.00 0.00 H new ATOM 0 HB2 SER A 105 -13.612 -8.030 -7.884 1.00 0.00 H new ATOM 0 HB3 SER A 105 -12.321 -7.598 -8.988 1.00 0.00 H new ATOM 0 HG SER A 105 -11.609 -9.062 -7.334 1.00 0.00 H new ATOM 694 N ALA A 106 -12.291 -4.942 -5.490 1.00 0.00 N ATOM 695 CA ALA A 106 -12.357 -4.705 -4.057 1.00 0.00 C ATOM 696 C ALA A 106 -13.606 -3.890 -3.679 1.00 0.00 C ATOM 697 O ALA A 106 -14.701 -4.180 -4.161 1.00 0.00 O ATOM 698 CB ALA A 106 -11.070 -4.020 -3.613 1.00 0.00 C ATOM 0 H ALA A 106 -11.641 -4.331 -5.985 1.00 0.00 H new ATOM 0 HA ALA A 106 -12.448 -5.657 -3.534 1.00 0.00 H new ATOM 0 HB1 ALA A 106 -11.107 -3.837 -2.539 1.00 0.00 H new ATOM 0 HB2 ALA A 106 -10.219 -4.661 -3.842 1.00 0.00 H new ATOM 0 HB3 ALA A 106 -10.962 -3.072 -4.139 1.00 0.00 H new ATOM 704 N ARG A 107 -13.450 -2.884 -2.808 1.00 0.00 N ATOM 705 CA ARG A 107 -14.571 -2.059 -2.380 1.00 0.00 C ATOM 706 C ARG A 107 -14.069 -0.749 -1.777 1.00 0.00 C ATOM 707 O ARG A 107 -14.348 0.336 -2.286 1.00 0.00 O ATOM 708 CB ARG A 107 -15.410 -2.826 -1.349 1.00 0.00 C ATOM 709 CG ARG A 107 -16.383 -1.959 -0.558 1.00 0.00 C ATOM 710 CD ARG A 107 -17.462 -1.380 -1.452 1.00 0.00 C ATOM 711 NE ARG A 107 -18.347 -2.421 -1.979 1.00 0.00 N ATOM 712 CZ ARG A 107 -19.622 -2.599 -1.620 1.00 0.00 C ATOM 713 NH1 ARG A 107 -20.201 -1.825 -0.705 1.00 0.00 N ATOM 714 NH2 ARG A 107 -20.326 -3.572 -2.180 1.00 0.00 N ATOM 0 H ARG A 107 -12.556 -2.628 -2.390 1.00 0.00 H new ATOM 0 HA ARG A 107 -15.190 -1.825 -3.246 1.00 0.00 H new ATOM 0 HB2 ARG A 107 -15.972 -3.605 -1.864 1.00 0.00 H new ATOM 0 HB3 ARG A 107 -14.738 -3.326 -0.651 1.00 0.00 H new ATOM 0 HG2 ARG A 107 -16.843 -2.553 0.231 1.00 0.00 H new ATOM 0 HG3 ARG A 107 -15.839 -1.150 -0.072 1.00 0.00 H new ATOM 0 HD2 ARG A 107 -18.049 -0.654 -0.890 1.00 0.00 H new ATOM 0 HD3 ARG A 107 -16.999 -0.843 -2.280 1.00 0.00 H new ATOM 0 HE ARG A 107 -17.960 -3.060 -2.674 1.00 0.00 H new ATOM 0 HH11 ARG A 107 -19.670 -1.076 -0.261 1.00 0.00 H new ATOM 0 HH12 ARG A 107 -21.176 -1.981 -0.448 1.00 0.00 H new ATOM 0 HH21 ARG A 107 -19.894 -4.177 -2.878 1.00 0.00 H new ATOM 0 HH22 ARG A 107 -21.300 -3.716 -1.913 1.00 0.00 H new ATOM 728 N HIS A 108 -13.323 -0.872 -0.686 1.00 0.00 N ATOM 729 CA HIS A 108 -12.788 0.284 0.018 1.00 0.00 C ATOM 730 C HIS A 108 -11.367 0.609 -0.429 1.00 0.00 C ATOM 731 O HIS A 108 -10.814 -0.041 -1.318 1.00 0.00 O ATOM 732 CB HIS A 108 -12.804 0.016 1.523 1.00 0.00 C ATOM 733 CG HIS A 108 -12.147 -1.278 1.901 1.00 0.00 C ATOM 734 ND1 HIS A 108 -10.804 -1.381 2.191 1.00 0.00 N ATOM 735 CD2 HIS A 108 -12.652 -2.528 2.027 1.00 0.00 C ATOM 736 CE1 HIS A 108 -10.511 -2.635 2.478 1.00 0.00 C ATOM 737 NE2 HIS A 108 -11.614 -3.352 2.388 1.00 0.00 N ATOM 0 H HIS A 108 -13.074 -1.769 -0.268 1.00 0.00 H new ATOM 0 HA HIS A 108 -13.417 1.143 -0.218 1.00 0.00 H new ATOM 0 HB2 HIS A 108 -12.300 0.835 2.036 1.00 0.00 H new ATOM 0 HB3 HIS A 108 -13.836 0.007 1.873 1.00 0.00 H new ATOM 0 HD2 HIS A 108 -13.680 -2.822 1.872 1.00 0.00 H new ATOM 0 HE1 HIS A 108 -9.533 -3.011 2.742 1.00 0.00 H new ATOM 0 HE2 HIS A 108 -11.685 -4.355 2.559 1.00 0.00 H new ATOM 746 N LEU A 109 -10.787 1.628 0.197 1.00 0.00 N ATOM 747 CA LEU A 109 -9.426 2.049 -0.107 1.00 0.00 C ATOM 748 C LEU A 109 -8.641 2.254 1.184 1.00 0.00 C ATOM 749 O LEU A 109 -8.307 3.379 1.553 1.00 0.00 O ATOM 750 CB LEU A 109 -9.427 3.334 -0.935 1.00 0.00 C ATOM 751 CG LEU A 109 -10.078 3.216 -2.314 1.00 0.00 C ATOM 752 CD1 LEU A 109 -10.000 4.541 -3.055 1.00 0.00 C ATOM 753 CD2 LEU A 109 -9.416 2.111 -3.123 1.00 0.00 C ATOM 0 H LEU A 109 -11.243 2.180 0.923 1.00 0.00 H new ATOM 0 HA LEU A 109 -8.946 1.266 -0.694 1.00 0.00 H new ATOM 0 HB2 LEU A 109 -9.944 4.111 -0.371 1.00 0.00 H new ATOM 0 HB3 LEU A 109 -8.397 3.666 -1.064 1.00 0.00 H new ATOM 0 HG LEU A 109 -11.129 2.960 -2.178 1.00 0.00 H new ATOM 0 HD11 LEU A 109 -10.468 4.438 -4.034 1.00 0.00 H new ATOM 0 HD12 LEU A 109 -10.520 5.309 -2.483 1.00 0.00 H new ATOM 0 HD13 LEU A 109 -8.956 4.827 -3.180 1.00 0.00 H new ATOM 0 HD21 LEU A 109 -9.892 2.041 -4.101 1.00 0.00 H new ATOM 0 HD22 LEU A 109 -8.357 2.337 -3.250 1.00 0.00 H new ATOM 0 HD23 LEU A 109 -9.524 1.162 -2.599 1.00 0.00 H new ATOM 765 N TYR A 110 -8.363 1.151 1.866 1.00 0.00 N ATOM 766 CA TYR A 110 -7.623 1.181 3.121 1.00 0.00 C ATOM 767 C TYR A 110 -6.657 0.009 3.185 1.00 0.00 C ATOM 768 O TYR A 110 -7.036 -1.102 3.555 1.00 0.00 O ATOM 769 CB TYR A 110 -8.576 1.133 4.318 1.00 0.00 C ATOM 770 CG TYR A 110 -9.393 2.392 4.506 1.00 0.00 C ATOM 771 CD1 TYR A 110 -8.796 3.576 4.916 1.00 0.00 C ATOM 772 CD2 TYR A 110 -10.764 2.392 4.278 1.00 0.00 C ATOM 773 CE1 TYR A 110 -9.540 4.727 5.094 1.00 0.00 C ATOM 774 CE2 TYR A 110 -11.514 3.539 4.452 1.00 0.00 C ATOM 775 CZ TYR A 110 -10.899 4.703 4.861 1.00 0.00 C ATOM 776 OH TYR A 110 -11.644 5.846 5.037 1.00 0.00 O ATOM 0 H TYR A 110 -8.642 0.216 1.568 1.00 0.00 H new ATOM 0 HA TYR A 110 -7.062 2.114 3.163 1.00 0.00 H new ATOM 0 HB2 TYR A 110 -9.253 0.288 4.196 1.00 0.00 H new ATOM 0 HB3 TYR A 110 -7.997 0.950 5.223 1.00 0.00 H new ATOM 0 HD1 TYR A 110 -7.732 3.598 5.099 1.00 0.00 H new ATOM 0 HD2 TYR A 110 -11.250 1.482 3.960 1.00 0.00 H new ATOM 0 HE1 TYR A 110 -9.060 5.640 5.414 1.00 0.00 H new ATOM 0 HE2 TYR A 110 -12.578 3.524 4.268 1.00 0.00 H new ATOM 0 HH TYR A 110 -12.583 5.659 4.830 1.00 0.00 H new ATOM 786 N ILE A 111 -5.411 0.259 2.809 1.00 0.00 N ATOM 787 CA ILE A 111 -4.391 -0.776 2.820 1.00 0.00 C ATOM 788 C ILE A 111 -3.953 -1.100 4.242 1.00 0.00 C ATOM 789 O ILE A 111 -4.310 -0.400 5.189 1.00 0.00 O ATOM 790 CB ILE A 111 -3.158 -0.358 1.998 1.00 0.00 C ATOM 791 CG1 ILE A 111 -2.542 0.916 2.580 1.00 0.00 C ATOM 792 CG2 ILE A 111 -3.539 -0.151 0.540 1.00 0.00 C ATOM 793 CD1 ILE A 111 -1.260 1.336 1.893 1.00 0.00 C ATOM 0 H ILE A 111 -5.083 1.171 2.492 1.00 0.00 H new ATOM 0 HA ILE A 111 -4.836 -1.663 2.369 1.00 0.00 H new ATOM 0 HB ILE A 111 -2.416 -1.155 2.049 1.00 0.00 H new ATOM 0 HG12 ILE A 111 -3.267 1.727 2.506 1.00 0.00 H new ATOM 0 HG13 ILE A 111 -2.343 0.762 3.641 1.00 0.00 H new ATOM 0 HG21 ILE A 111 -2.657 0.144 -0.028 1.00 0.00 H new ATOM 0 HG22 ILE A 111 -3.939 -1.080 0.133 1.00 0.00 H new ATOM 0 HG23 ILE A 111 -4.295 0.631 0.469 1.00 0.00 H new ATOM 0 HD11 ILE A 111 -0.880 2.246 2.357 1.00 0.00 H new ATOM 0 HD12 ILE A 111 -0.519 0.543 1.989 1.00 0.00 H new ATOM 0 HD13 ILE A 111 -1.457 1.522 0.837 1.00 0.00 H new ATOM 805 N CYS A 112 -3.182 -2.170 4.382 1.00 0.00 N ATOM 806 CA CYS A 112 -2.686 -2.587 5.686 1.00 0.00 C ATOM 807 C CYS A 112 -1.474 -1.756 6.089 1.00 0.00 C ATOM 808 O CYS A 112 -0.926 -1.007 5.279 1.00 0.00 O ATOM 809 CB CYS A 112 -2.322 -4.073 5.662 1.00 0.00 C ATOM 810 SG CYS A 112 -1.239 -4.545 4.293 1.00 0.00 S ATOM 0 H CYS A 112 -2.887 -2.765 3.608 1.00 0.00 H new ATOM 0 HA CYS A 112 -3.474 -2.428 6.422 1.00 0.00 H new ATOM 0 HB2 CYS A 112 -1.835 -4.332 6.602 1.00 0.00 H new ATOM 0 HB3 CYS A 112 -3.239 -4.660 5.605 1.00 0.00 H new ATOM 0 HG CYS A 112 -1.931 -4.607 3.194 1.00 0.00 H new ATOM 815 N ASP A 113 -1.064 -1.884 7.345 1.00 0.00 N ATOM 816 CA ASP A 113 0.089 -1.147 7.848 1.00 0.00 C ATOM 817 C ASP A 113 1.366 -1.660 7.194 1.00 0.00 C ATOM 818 O ASP A 113 2.257 -0.887 6.843 1.00 0.00 O ATOM 819 CB ASP A 113 0.191 -1.295 9.368 1.00 0.00 C ATOM 820 CG ASP A 113 -1.166 -1.281 10.047 1.00 0.00 C ATOM 821 OD1 ASP A 113 -1.657 -0.179 10.371 1.00 0.00 O ATOM 822 OD2 ASP A 113 -1.735 -2.373 10.256 1.00 0.00 O ATOM 0 H ASP A 113 -1.512 -2.490 8.033 1.00 0.00 H new ATOM 0 HA ASP A 113 -0.039 -0.093 7.602 1.00 0.00 H new ATOM 0 HB2 ASP A 113 0.702 -2.228 9.605 1.00 0.00 H new ATOM 0 HB3 ASP A 113 0.802 -0.486 9.768 1.00 0.00 H new ATOM 827 N TYR A 114 1.432 -2.975 7.030 1.00 0.00 N ATOM 828 CA TYR A 114 2.585 -3.629 6.425 1.00 0.00 C ATOM 829 C TYR A 114 2.969 -2.972 5.101 1.00 0.00 C ATOM 830 O TYR A 114 4.072 -2.445 4.956 1.00 0.00 O ATOM 831 CB TYR A 114 2.270 -5.110 6.202 1.00 0.00 C ATOM 832 CG TYR A 114 3.463 -5.946 5.802 1.00 0.00 C ATOM 833 CD1 TYR A 114 4.303 -6.496 6.761 1.00 0.00 C ATOM 834 CD2 TYR A 114 3.742 -6.197 4.464 1.00 0.00 C ATOM 835 CE1 TYR A 114 5.388 -7.271 6.400 1.00 0.00 C ATOM 836 CE2 TYR A 114 4.826 -6.970 4.094 1.00 0.00 C ATOM 837 CZ TYR A 114 5.646 -7.505 5.066 1.00 0.00 C ATOM 838 OH TYR A 114 6.725 -8.279 4.703 1.00 0.00 O ATOM 0 H TYR A 114 0.691 -3.616 7.312 1.00 0.00 H new ATOM 0 HA TYR A 114 3.432 -3.528 7.104 1.00 0.00 H new ATOM 0 HB2 TYR A 114 1.844 -5.521 7.117 1.00 0.00 H new ATOM 0 HB3 TYR A 114 1.506 -5.195 5.429 1.00 0.00 H new ATOM 0 HD1 TYR A 114 4.105 -6.315 7.807 1.00 0.00 H new ATOM 0 HD2 TYR A 114 3.101 -5.781 3.701 1.00 0.00 H new ATOM 0 HE1 TYR A 114 6.031 -7.692 7.159 1.00 0.00 H new ATOM 0 HE2 TYR A 114 5.030 -7.154 3.050 1.00 0.00 H new ATOM 0 HH TYR A 114 6.765 -8.347 3.726 1.00 0.00 H new ATOM 848 N HIS A 115 2.052 -3.001 4.139 1.00 0.00 N ATOM 849 CA HIS A 115 2.305 -2.421 2.825 1.00 0.00 C ATOM 850 C HIS A 115 2.492 -0.906 2.899 1.00 0.00 C ATOM 851 O HIS A 115 3.300 -0.341 2.164 1.00 0.00 O ATOM 852 CB HIS A 115 1.173 -2.771 1.856 1.00 0.00 C ATOM 853 CG HIS A 115 1.321 -4.128 1.234 1.00 0.00 C ATOM 854 ND1 HIS A 115 0.253 -4.986 1.116 1.00 0.00 N ATOM 855 CD2 HIS A 115 2.421 -4.717 0.703 1.00 0.00 C ATOM 856 CE1 HIS A 115 0.723 -6.068 0.520 1.00 0.00 C ATOM 857 NE2 HIS A 115 2.032 -5.950 0.249 1.00 0.00 N ATOM 0 H HIS A 115 1.128 -3.420 4.245 1.00 0.00 H new ATOM 0 HA HIS A 115 3.235 -2.850 2.453 1.00 0.00 H new ATOM 0 HB2 HIS A 115 0.222 -2.724 2.387 1.00 0.00 H new ATOM 0 HB3 HIS A 115 1.134 -2.020 1.067 1.00 0.00 H new ATOM 0 HD2 HIS A 115 3.414 -4.295 0.648 1.00 0.00 H new ATOM 0 HE1 HIS A 115 0.129 -6.937 0.281 1.00 0.00 H new ATOM 0 HE2 HIS A 115 2.624 -6.645 -0.207 1.00 0.00 H new ATOM 865 N LYS A 116 1.748 -0.247 3.785 1.00 0.00 N ATOM 866 CA LYS A 116 1.862 1.202 3.932 1.00 0.00 C ATOM 867 C LYS A 116 3.305 1.598 4.220 1.00 0.00 C ATOM 868 O LYS A 116 3.884 2.433 3.527 1.00 0.00 O ATOM 869 CB LYS A 116 0.961 1.706 5.061 1.00 0.00 C ATOM 870 CG LYS A 116 0.981 3.220 5.213 1.00 0.00 C ATOM 871 CD LYS A 116 0.716 3.647 6.649 1.00 0.00 C ATOM 872 CE LYS A 116 1.864 3.256 7.567 1.00 0.00 C ATOM 873 NZ LYS A 116 3.182 3.694 7.029 1.00 0.00 N ATOM 0 H LYS A 116 1.068 -0.687 4.405 1.00 0.00 H new ATOM 0 HA LYS A 116 1.544 1.659 2.995 1.00 0.00 H new ATOM 0 HB2 LYS A 116 -0.062 1.380 4.874 1.00 0.00 H new ATOM 0 HB3 LYS A 116 1.275 1.249 5.999 1.00 0.00 H new ATOM 0 HG2 LYS A 116 1.949 3.605 4.892 1.00 0.00 H new ATOM 0 HG3 LYS A 116 0.230 3.661 4.558 1.00 0.00 H new ATOM 0 HD2 LYS A 116 0.569 4.726 6.688 1.00 0.00 H new ATOM 0 HD3 LYS A 116 -0.207 3.187 7.002 1.00 0.00 H new ATOM 0 HE2 LYS A 116 1.709 3.699 8.551 1.00 0.00 H new ATOM 0 HE3 LYS A 116 1.869 2.174 7.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 116 3.917 3.546 7.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 116 3.412 3.139 6.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 116 3.138 4.703 6.781 1.00 0.00 H new ATOM 887 N ASN A 117 3.876 0.984 5.250 1.00 0.00 N ATOM 888 CA ASN A 117 5.253 1.252 5.646 1.00 0.00 C ATOM 889 C ASN A 117 6.223 0.814 4.550 1.00 0.00 C ATOM 890 O ASN A 117 7.184 1.516 4.237 1.00 0.00 O ATOM 891 CB ASN A 117 5.557 0.518 6.966 1.00 0.00 C ATOM 892 CG ASN A 117 7.043 0.340 7.239 1.00 0.00 C ATOM 893 OD1 ASN A 117 7.676 1.176 7.881 1.00 0.00 O ATOM 894 ND2 ASN A 117 7.603 -0.759 6.744 1.00 0.00 N ATOM 0 H ASN A 117 3.402 0.292 5.830 1.00 0.00 H new ATOM 0 HA ASN A 117 5.380 2.324 5.796 1.00 0.00 H new ATOM 0 HB2 ASN A 117 5.109 1.072 7.791 1.00 0.00 H new ATOM 0 HB3 ASN A 117 5.081 -0.462 6.944 1.00 0.00 H new ATOM 0 HD21 ASN A 117 8.597 -0.936 6.891 1.00 0.00 H new ATOM 0 HD22 ASN A 117 7.039 -1.426 6.217 1.00 0.00 H new ATOM 901 N LEU A 118 5.958 -0.350 3.979 1.00 0.00 N ATOM 902 CA LEU A 118 6.803 -0.911 2.935 1.00 0.00 C ATOM 903 C LEU A 118 6.940 0.036 1.743 1.00 0.00 C ATOM 904 O LEU A 118 8.029 0.209 1.205 1.00 0.00 O ATOM 905 CB LEU A 118 6.221 -2.250 2.472 1.00 0.00 C ATOM 906 CG LEU A 118 7.230 -3.240 1.886 1.00 0.00 C ATOM 907 CD1 LEU A 118 6.573 -4.594 1.662 1.00 0.00 C ATOM 908 CD2 LEU A 118 7.811 -2.710 0.584 1.00 0.00 C ATOM 0 H LEU A 118 5.156 -0.931 4.224 1.00 0.00 H new ATOM 0 HA LEU A 118 7.799 -1.061 3.352 1.00 0.00 H new ATOM 0 HB2 LEU A 118 5.725 -2.723 3.319 1.00 0.00 H new ATOM 0 HB3 LEU A 118 5.454 -2.053 1.723 1.00 0.00 H new ATOM 0 HG LEU A 118 8.045 -3.361 2.599 1.00 0.00 H new ATOM 0 HD11 LEU A 118 7.303 -5.288 1.245 1.00 0.00 H new ATOM 0 HD12 LEU A 118 6.205 -4.982 2.612 1.00 0.00 H new ATOM 0 HD13 LEU A 118 5.739 -4.484 0.968 1.00 0.00 H new ATOM 0 HD21 LEU A 118 8.526 -3.430 0.185 1.00 0.00 H new ATOM 0 HD22 LEU A 118 7.008 -2.558 -0.137 1.00 0.00 H new ATOM 0 HD23 LEU A 118 8.316 -1.762 0.770 1.00 0.00 H new ATOM 920 N ILE A 119 5.836 0.660 1.348 1.00 0.00 N ATOM 921 CA ILE A 119 5.834 1.557 0.193 1.00 0.00 C ATOM 922 C ILE A 119 6.333 2.965 0.524 1.00 0.00 C ATOM 923 O ILE A 119 7.108 3.546 -0.236 1.00 0.00 O ATOM 924 CB ILE A 119 4.420 1.647 -0.419 1.00 0.00 C ATOM 925 CG1 ILE A 119 3.947 0.254 -0.834 1.00 0.00 C ATOM 926 CG2 ILE A 119 4.399 2.597 -1.609 1.00 0.00 C ATOM 927 CD1 ILE A 119 2.593 0.248 -1.512 1.00 0.00 C ATOM 0 H ILE A 119 4.931 0.563 1.808 1.00 0.00 H new ATOM 0 HA ILE A 119 6.529 1.126 -0.527 1.00 0.00 H new ATOM 0 HB ILE A 119 3.740 2.044 0.334 1.00 0.00 H new ATOM 0 HG12 ILE A 119 4.683 -0.184 -1.508 1.00 0.00 H new ATOM 0 HG13 ILE A 119 3.904 -0.384 0.049 1.00 0.00 H new ATOM 0 HG21 ILE A 119 3.391 2.642 -2.021 1.00 0.00 H new ATOM 0 HG22 ILE A 119 4.703 3.592 -1.285 1.00 0.00 H new ATOM 0 HG23 ILE A 119 5.088 2.238 -2.374 1.00 0.00 H new ATOM 0 HD11 ILE A 119 2.324 -0.774 -1.778 1.00 0.00 H new ATOM 0 HD12 ILE A 119 1.844 0.656 -0.833 1.00 0.00 H new ATOM 0 HD13 ILE A 119 2.635 0.858 -2.414 1.00 0.00 H new ATOM 939 N GLN A 120 5.884 3.513 1.644 1.00 0.00 N ATOM 940 CA GLN A 120 6.272 4.866 2.042 1.00 0.00 C ATOM 941 C GLN A 120 7.707 4.961 2.556 1.00 0.00 C ATOM 942 O GLN A 120 8.382 5.967 2.338 1.00 0.00 O ATOM 943 CB GLN A 120 5.335 5.385 3.134 1.00 0.00 C ATOM 944 CG GLN A 120 4.003 5.888 2.623 1.00 0.00 C ATOM 945 CD GLN A 120 3.260 6.704 3.663 1.00 0.00 C ATOM 946 OE1 GLN A 120 3.389 6.468 4.864 1.00 0.00 O ATOM 947 NE2 GLN A 120 2.483 7.672 3.205 1.00 0.00 N ATOM 0 H GLN A 120 5.252 3.046 2.294 1.00 0.00 H new ATOM 0 HA GLN A 120 6.200 5.473 1.139 1.00 0.00 H new ATOM 0 HB2 GLN A 120 5.157 4.586 3.854 1.00 0.00 H new ATOM 0 HB3 GLN A 120 5.833 6.192 3.671 1.00 0.00 H new ATOM 0 HG2 GLN A 120 4.164 6.497 1.733 1.00 0.00 H new ATOM 0 HG3 GLN A 120 3.388 5.040 2.322 1.00 0.00 H new ATOM 0 HE21 GLN A 120 2.406 7.832 2.201 1.00 0.00 H new ATOM 0 HE22 GLN A 120 1.961 8.258 3.856 1.00 0.00 H new ATOM 956 N SER A 121 8.176 3.914 3.227 1.00 0.00 N ATOM 957 CA SER A 121 9.507 3.936 3.837 1.00 0.00 C ATOM 958 C SER A 121 10.662 3.747 2.850 1.00 0.00 C ATOM 959 O SER A 121 11.823 3.756 3.261 1.00 0.00 O ATOM 960 CB SER A 121 9.592 2.883 4.939 1.00 0.00 C ATOM 961 OG SER A 121 10.677 3.152 5.812 1.00 0.00 O ATOM 0 H SER A 121 7.661 3.044 3.363 1.00 0.00 H new ATOM 0 HA SER A 121 9.627 4.939 4.248 1.00 0.00 H new ATOM 0 HB2 SER A 121 8.660 2.866 5.504 1.00 0.00 H new ATOM 0 HB3 SER A 121 9.713 1.895 4.495 1.00 0.00 H new ATOM 0 HG SER A 121 11.452 3.448 5.290 1.00 0.00 H new