USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 467 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 65 GLN : amide:sc= 0 K(o=-0.52,f=-3.7) USER MOD Set 1.2: A 108 HIS : no HD1:sc= -0.525 K(o=-0.52,f=-1.8) USER MOD Set 2.1: A 67 CYS SG : rot -173:sc= 2.03 USER MOD Set 2.2: A 76 CYS SG : rot -162:sc= 1.14 USER MOD Set 2.3: A 112 CYS SG : rot -81:sc= 1.01 USER MOD Set 2.4: A 115 HIS : no HE2:sc= -0.938 K(o=3.2,f=1.2) USER MOD Single : A 68 CYS SG : rot 180:sc= 0 USER MOD Single : A 82 ASN : amide:sc= -0.643 K(o=-0.64,f=-0.062) USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD Single : A 86 SER OG : rot 180:sc= 0 USER MOD Single : A 87 LYS NZ :NH3+ -162:sc= -0.414 (180deg=-1.14) USER MOD Single : A 90 GLN : amide:sc= -0.145 X(o=-0.14,f=0) USER MOD Single : A 91 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.12) USER MOD Single : A 92 SER OG : rot 180:sc= 0 USER MOD Single : A 94 SER OG : rot 180:sc= 0 USER MOD Single : A 95 GLN : amide:sc= -1.05! C(o=-1!,f=-1!) USER MOD Single : A 96 LYS NZ :NH3+ 160:sc= 1.17 (180deg=-0.189) USER MOD Single : A 97 LYS NZ :NH3+ -149:sc= -0.297 (180deg=-1.04) USER MOD Single : A 99 LYS NZ :NH3+ 158:sc= -0.284 (180deg=-1.52!) USER MOD Single : A 104 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0216) USER MOD Single : A 105 SER OG : rot 180:sc= 0 USER MOD Single : A 110 TYR OH : rot 180:sc= 0 USER MOD Single : A 114 TYR OH : rot 180:sc= 0 USER MOD Single : A 116 LYS NZ :NH3+ 135:sc= -0.255 (180deg=-0.976) USER MOD Single : A 117 ASN : amide:sc= -0.0858 X(o=-0.086,f=0) USER MOD Single : A 120 GLN : amide:sc= -0.687 X(o=-0.69,f=-0.28) USER MOD Single : A 121 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 45 N GLN A 65 -11.598 -4.477 7.756 1.00 0.00 N ATOM 46 CA GLN A 65 -11.471 -4.784 6.338 1.00 0.00 C ATOM 47 C GLN A 65 -10.141 -5.457 6.034 1.00 0.00 C ATOM 48 O GLN A 65 -9.219 -5.434 6.848 1.00 0.00 O ATOM 49 CB GLN A 65 -11.599 -3.502 5.515 1.00 0.00 C ATOM 50 CG GLN A 65 -12.973 -2.862 5.600 1.00 0.00 C ATOM 51 CD GLN A 65 -12.922 -1.360 5.410 1.00 0.00 C ATOM 52 OE1 GLN A 65 -12.946 -0.863 4.284 1.00 0.00 O ATOM 53 NE2 GLN A 65 -12.859 -0.626 6.515 1.00 0.00 N ATOM 0 HA GLN A 65 -12.271 -5.474 6.070 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -10.852 -2.785 5.855 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -11.375 -3.725 4.472 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -13.622 -3.300 4.842 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -13.417 -3.088 6.569 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -12.841 -1.080 7.428 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -12.828 0.391 6.450 1.00 0.00 H new ATOM 62 N LEU A 66 -10.050 -6.055 4.853 1.00 0.00 N ATOM 63 CA LEU A 66 -8.830 -6.728 4.441 1.00 0.00 C ATOM 64 C LEU A 66 -8.113 -5.955 3.344 1.00 0.00 C ATOM 65 O LEU A 66 -8.733 -5.237 2.562 1.00 0.00 O ATOM 66 CB LEU A 66 -9.126 -8.148 3.990 1.00 0.00 C ATOM 67 CG LEU A 66 -8.542 -9.205 4.917 1.00 0.00 C ATOM 68 CD1 LEU A 66 -9.517 -9.571 6.018 1.00 0.00 C ATOM 69 CD2 LEU A 66 -8.128 -10.424 4.142 1.00 0.00 C ATOM 0 H LEU A 66 -10.805 -6.087 4.167 1.00 0.00 H new ATOM 0 HA LEU A 66 -8.167 -6.771 5.305 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -10.206 -8.285 3.928 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -8.728 -8.294 2.986 1.00 0.00 H new ATOM 0 HG LEU A 66 -7.654 -8.782 5.387 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -9.070 -10.328 6.663 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -9.750 -8.684 6.607 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -10.433 -9.965 5.577 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -7.714 -11.166 4.825 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -8.996 -10.844 3.633 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -7.374 -10.148 3.405 1.00 0.00 H new ATOM 81 N CYS A 67 -6.795 -6.107 3.309 1.00 0.00 N ATOM 82 CA CYS A 67 -5.958 -5.431 2.326 1.00 0.00 C ATOM 83 C CYS A 67 -6.536 -5.559 0.917 1.00 0.00 C ATOM 84 O CYS A 67 -7.180 -6.557 0.591 1.00 0.00 O ATOM 85 CB CYS A 67 -4.549 -6.021 2.374 1.00 0.00 C ATOM 86 SG CYS A 67 -3.320 -5.085 1.445 1.00 0.00 S ATOM 0 H CYS A 67 -6.278 -6.700 3.958 1.00 0.00 H new ATOM 0 HA CYS A 67 -5.923 -4.370 2.572 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -4.230 -6.085 3.414 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -4.581 -7.040 1.987 1.00 0.00 H new ATOM 0 HG CYS A 67 -2.200 -5.745 1.419 1.00 0.00 H new ATOM 91 N CYS A 68 -6.302 -4.543 0.083 1.00 0.00 N ATOM 92 CA CYS A 68 -6.804 -4.549 -1.290 1.00 0.00 C ATOM 93 C CYS A 68 -5.666 -4.524 -2.316 1.00 0.00 C ATOM 94 O CYS A 68 -5.893 -4.263 -3.497 1.00 0.00 O ATOM 95 CB CYS A 68 -7.743 -3.364 -1.527 1.00 0.00 C ATOM 96 SG CYS A 68 -6.957 -1.747 -1.348 1.00 0.00 S ATOM 0 H CYS A 68 -5.770 -3.710 0.334 1.00 0.00 H new ATOM 0 HA CYS A 68 -7.357 -5.479 -1.424 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -8.162 -3.442 -2.530 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -8.576 -3.430 -0.827 1.00 0.00 H new ATOM 0 HG CYS A 68 -7.832 -0.812 -1.570 1.00 0.00 H new ATOM 102 N LEU A 69 -4.443 -4.778 -1.860 1.00 0.00 N ATOM 103 CA LEU A 69 -3.288 -4.818 -2.746 1.00 0.00 C ATOM 104 C LEU A 69 -2.873 -6.261 -2.982 1.00 0.00 C ATOM 105 O LEU A 69 -3.060 -7.118 -2.116 1.00 0.00 O ATOM 106 CB LEU A 69 -2.116 -4.030 -2.157 1.00 0.00 C ATOM 107 CG LEU A 69 -2.356 -2.529 -2.014 1.00 0.00 C ATOM 108 CD1 LEU A 69 -1.091 -1.829 -1.538 1.00 0.00 C ATOM 109 CD2 LEU A 69 -2.830 -1.937 -3.333 1.00 0.00 C ATOM 0 H LEU A 69 -4.228 -4.959 -0.880 1.00 0.00 H new ATOM 0 HA LEU A 69 -3.566 -4.358 -3.694 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -1.879 -4.440 -1.175 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -1.240 -4.184 -2.787 1.00 0.00 H new ATOM 0 HG LEU A 69 -3.135 -2.375 -1.268 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -1.281 -0.760 -1.442 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.794 -2.233 -0.570 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -0.291 -1.992 -2.260 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -2.996 -0.866 -3.213 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -2.073 -2.103 -4.099 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -3.761 -2.417 -3.633 1.00 0.00 H new ATOM 121 N ARG A 70 -2.309 -6.530 -4.149 1.00 0.00 N ATOM 122 CA ARG A 70 -1.889 -7.881 -4.487 1.00 0.00 C ATOM 123 C ARG A 70 -0.376 -7.975 -4.634 1.00 0.00 C ATOM 124 O ARG A 70 0.207 -7.385 -5.543 1.00 0.00 O ATOM 125 CB ARG A 70 -2.565 -8.333 -5.779 1.00 0.00 C ATOM 126 CG ARG A 70 -4.068 -8.107 -5.783 1.00 0.00 C ATOM 127 CD ARG A 70 -4.744 -8.862 -6.915 1.00 0.00 C ATOM 128 NE ARG A 70 -4.539 -10.309 -6.797 1.00 0.00 N ATOM 129 CZ ARG A 70 -5.513 -11.224 -6.769 1.00 0.00 C ATOM 130 NH1 ARG A 70 -6.795 -10.882 -6.871 1.00 0.00 N ATOM 131 NH2 ARG A 70 -5.197 -12.506 -6.643 1.00 0.00 N ATOM 0 H ARG A 70 -2.132 -5.835 -4.874 1.00 0.00 H new ATOM 0 HA ARG A 70 -2.190 -8.537 -3.670 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -2.122 -7.798 -6.619 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -2.364 -9.393 -5.934 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -4.487 -8.428 -4.829 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -4.276 -7.041 -5.880 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -5.812 -8.644 -6.912 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -4.351 -8.515 -7.870 1.00 0.00 H new ATOM 0 HE ARG A 70 -3.578 -10.644 -6.731 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -7.054 -9.901 -6.974 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -7.518 -11.601 -6.847 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -4.219 -12.785 -6.569 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -5.932 -13.213 -6.620 1.00 0.00 H new ATOM 145 N GLU A 71 0.254 -8.719 -3.733 1.00 0.00 N ATOM 146 CA GLU A 71 1.697 -8.905 -3.773 1.00 0.00 C ATOM 147 C GLU A 71 2.035 -10.235 -4.437 1.00 0.00 C ATOM 148 O GLU A 71 1.719 -11.302 -3.908 1.00 0.00 O ATOM 149 CB GLU A 71 2.285 -8.855 -2.363 1.00 0.00 C ATOM 150 CG GLU A 71 3.776 -9.144 -2.321 1.00 0.00 C ATOM 151 CD GLU A 71 4.119 -10.280 -1.379 1.00 0.00 C ATOM 152 OE1 GLU A 71 3.515 -11.365 -1.515 1.00 0.00 O ATOM 153 OE2 GLU A 71 4.988 -10.084 -0.504 1.00 0.00 O ATOM 0 H GLU A 71 -0.213 -9.203 -2.966 1.00 0.00 H new ATOM 0 HA GLU A 71 2.135 -8.096 -4.358 1.00 0.00 H new ATOM 0 HB2 GLU A 71 2.101 -7.869 -1.935 1.00 0.00 H new ATOM 0 HB3 GLU A 71 1.764 -9.577 -1.734 1.00 0.00 H new ATOM 0 HG2 GLU A 71 4.124 -9.390 -3.324 1.00 0.00 H new ATOM 0 HG3 GLU A 71 4.309 -8.245 -2.011 1.00 0.00 H new ATOM 160 N ASP A 72 2.672 -10.163 -5.601 1.00 0.00 N ATOM 161 CA ASP A 72 3.038 -11.360 -6.349 1.00 0.00 C ATOM 162 C ASP A 72 1.799 -12.177 -6.699 1.00 0.00 C ATOM 163 O ASP A 72 1.874 -13.390 -6.892 1.00 0.00 O ATOM 164 CB ASP A 72 4.028 -12.215 -5.554 1.00 0.00 C ATOM 165 CG ASP A 72 5.430 -11.640 -5.576 1.00 0.00 C ATOM 166 OD1 ASP A 72 5.664 -10.673 -6.332 1.00 0.00 O ATOM 167 OD2 ASP A 72 6.297 -12.157 -4.840 1.00 0.00 O ATOM 0 H ASP A 72 2.946 -9.287 -6.047 1.00 0.00 H new ATOM 0 HA ASP A 72 3.519 -11.045 -7.275 1.00 0.00 H new ATOM 0 HB2 ASP A 72 3.687 -12.297 -4.522 1.00 0.00 H new ATOM 0 HB3 ASP A 72 4.045 -13.224 -5.965 1.00 0.00 H new ATOM 172 N GLY A 73 0.658 -11.497 -6.784 1.00 0.00 N ATOM 173 CA GLY A 73 -0.584 -12.169 -7.119 1.00 0.00 C ATOM 174 C GLY A 73 -1.384 -12.589 -5.898 1.00 0.00 C ATOM 175 O GLY A 73 -2.479 -13.135 -6.033 1.00 0.00 O ATOM 0 H GLY A 73 0.573 -10.493 -6.627 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -1.193 -11.507 -7.735 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -0.362 -13.050 -7.721 1.00 0.00 H new ATOM 179 N GLU A 74 -0.852 -12.334 -4.705 1.00 0.00 N ATOM 180 CA GLU A 74 -1.544 -12.707 -3.476 1.00 0.00 C ATOM 181 C GLU A 74 -2.260 -11.515 -2.858 1.00 0.00 C ATOM 182 O GLU A 74 -1.693 -10.427 -2.751 1.00 0.00 O ATOM 183 CB GLU A 74 -0.564 -13.307 -2.468 1.00 0.00 C ATOM 184 CG GLU A 74 -0.735 -14.805 -2.280 1.00 0.00 C ATOM 185 CD GLU A 74 -2.183 -15.198 -2.057 1.00 0.00 C ATOM 186 OE1 GLU A 74 -2.902 -15.405 -3.058 1.00 0.00 O ATOM 187 OE2 GLU A 74 -2.599 -15.295 -0.885 1.00 0.00 O ATOM 0 H GLU A 74 0.048 -11.875 -4.564 1.00 0.00 H new ATOM 0 HA GLU A 74 -2.292 -13.457 -3.735 1.00 0.00 H new ATOM 0 HB2 GLU A 74 0.455 -13.103 -2.797 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -0.693 -12.810 -1.506 1.00 0.00 H new ATOM 0 HG2 GLU A 74 -0.351 -15.325 -3.158 1.00 0.00 H new ATOM 0 HG3 GLU A 74 -0.137 -15.132 -1.429 1.00 0.00 H new ATOM 194 N ARG A 75 -3.504 -11.730 -2.432 1.00 0.00 N ATOM 195 CA ARG A 75 -4.299 -10.665 -1.828 1.00 0.00 C ATOM 196 C ARG A 75 -3.874 -10.415 -0.382 1.00 0.00 C ATOM 197 O ARG A 75 -4.717 -10.377 0.507 1.00 0.00 O ATOM 198 CB ARG A 75 -5.768 -11.079 -1.841 1.00 0.00 C ATOM 199 CG ARG A 75 -6.728 -9.914 -1.751 1.00 0.00 C ATOM 200 CD ARG A 75 -7.265 -9.556 -3.119 1.00 0.00 C ATOM 201 NE ARG A 75 -8.075 -10.636 -3.684 1.00 0.00 N ATOM 202 CZ ARG A 75 -9.354 -10.848 -3.378 1.00 0.00 C ATOM 203 NH1 ARG A 75 -9.979 -10.045 -2.529 1.00 0.00 N ATOM 204 NH2 ARG A 75 -10.006 -11.866 -3.924 1.00 0.00 N ATOM 0 H ARG A 75 -3.981 -12.630 -2.494 1.00 0.00 H new ATOM 0 HA ARG A 75 -4.146 -9.750 -2.401 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -5.971 -11.636 -2.755 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -5.953 -11.756 -1.007 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -7.554 -10.167 -1.086 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -6.222 -9.052 -1.317 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -7.866 -8.650 -3.048 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -6.434 -9.336 -3.789 1.00 0.00 H new ATOM 0 HE ARG A 75 -7.633 -11.266 -4.354 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -9.481 -9.261 -2.107 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -10.958 -10.211 -2.297 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -9.528 -12.486 -4.578 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -10.985 -12.029 -3.690 1.00 0.00 H new ATOM 218 N CYS A 76 -2.583 -10.134 -0.188 1.00 0.00 N ATOM 219 CA CYS A 76 -2.001 -9.875 1.134 1.00 0.00 C ATOM 220 C CYS A 76 -2.420 -10.893 2.207 1.00 0.00 C ATOM 221 O CYS A 76 -1.604 -11.693 2.663 1.00 0.00 O ATOM 222 CB CYS A 76 -2.348 -8.464 1.594 1.00 0.00 C ATOM 223 SG CYS A 76 -0.960 -7.595 2.355 1.00 0.00 S ATOM 0 H CYS A 76 -1.906 -10.079 -0.949 1.00 0.00 H new ATOM 0 HA CYS A 76 -0.923 -9.980 1.015 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -2.703 -7.888 0.739 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -3.170 -8.515 2.308 1.00 0.00 H new ATOM 0 HG CYS A 76 -1.404 -6.583 3.040 1.00 0.00 H new ATOM 228 N GLY A 77 -3.677 -10.842 2.624 1.00 0.00 N ATOM 229 CA GLY A 77 -4.160 -11.743 3.653 1.00 0.00 C ATOM 230 C GLY A 77 -4.210 -11.056 4.998 1.00 0.00 C ATOM 231 O GLY A 77 -4.949 -11.466 5.893 1.00 0.00 O ATOM 0 H GLY A 77 -4.375 -10.190 2.267 1.00 0.00 H new ATOM 0 HA2 GLY A 77 -5.154 -12.103 3.388 1.00 0.00 H new ATOM 0 HA3 GLY A 77 -3.510 -12.616 3.711 1.00 0.00 H new ATOM 235 N ARG A 78 -3.405 -10.005 5.138 1.00 0.00 N ATOM 236 CA ARG A 78 -3.364 -9.232 6.365 1.00 0.00 C ATOM 237 C ARG A 78 -4.528 -8.250 6.382 1.00 0.00 C ATOM 238 O ARG A 78 -5.028 -7.853 5.329 1.00 0.00 O ATOM 239 CB ARG A 78 -2.035 -8.484 6.474 1.00 0.00 C ATOM 240 CG ARG A 78 -1.684 -8.077 7.894 1.00 0.00 C ATOM 241 CD ARG A 78 -0.444 -7.201 7.931 1.00 0.00 C ATOM 242 NE ARG A 78 -0.030 -6.901 9.300 1.00 0.00 N ATOM 243 CZ ARG A 78 0.663 -5.820 9.645 1.00 0.00 C ATOM 244 NH1 ARG A 78 1.038 -4.945 8.724 1.00 0.00 N ATOM 245 NH2 ARG A 78 0.989 -5.618 10.913 1.00 0.00 N ATOM 0 H ARG A 78 -2.772 -9.673 4.410 1.00 0.00 H new ATOM 0 HA ARG A 78 -3.450 -9.904 7.219 1.00 0.00 H new ATOM 0 HB2 ARG A 78 -1.239 -9.114 6.078 1.00 0.00 H new ATOM 0 HB3 ARG A 78 -2.077 -7.592 5.849 1.00 0.00 H new ATOM 0 HG2 ARG A 78 -2.523 -7.541 8.338 1.00 0.00 H new ATOM 0 HG3 ARG A 78 -1.519 -8.969 8.499 1.00 0.00 H new ATOM 0 HD2 ARG A 78 0.370 -7.702 7.407 1.00 0.00 H new ATOM 0 HD3 ARG A 78 -0.641 -6.270 7.399 1.00 0.00 H new ATOM 0 HE ARG A 78 -0.288 -7.560 10.035 1.00 0.00 H new ATOM 0 HH11 ARG A 78 0.795 -5.099 7.745 1.00 0.00 H new ATOM 0 HH12 ARG A 78 1.569 -4.117 8.993 1.00 0.00 H new ATOM 0 HH21 ARG A 78 0.708 -6.292 11.625 1.00 0.00 H new ATOM 0 HH22 ARG A 78 1.521 -4.789 11.177 1.00 0.00 H new ATOM 259 N ALA A 79 -4.957 -7.855 7.568 1.00 0.00 N ATOM 260 CA ALA A 79 -6.078 -6.935 7.689 1.00 0.00 C ATOM 261 C ALA A 79 -5.688 -5.513 7.288 1.00 0.00 C ATOM 262 O ALA A 79 -4.510 -5.153 7.291 1.00 0.00 O ATOM 263 CB ALA A 79 -6.625 -6.967 9.104 1.00 0.00 C ATOM 0 H ALA A 79 -4.551 -8.153 8.455 1.00 0.00 H new ATOM 0 HA ALA A 79 -6.858 -7.260 7.001 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -7.464 -6.276 9.186 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -6.962 -7.976 9.341 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -5.843 -6.672 9.803 1.00 0.00 H new ATOM 269 N ALA A 80 -6.694 -4.712 6.939 1.00 0.00 N ATOM 270 CA ALA A 80 -6.472 -3.328 6.530 1.00 0.00 C ATOM 271 C ALA A 80 -5.942 -2.492 7.690 1.00 0.00 C ATOM 272 O ALA A 80 -6.112 -2.853 8.854 1.00 0.00 O ATOM 273 CB ALA A 80 -7.758 -2.726 5.986 1.00 0.00 C ATOM 0 H ALA A 80 -7.673 -5.000 6.932 1.00 0.00 H new ATOM 0 HA ALA A 80 -5.720 -3.324 5.741 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -7.578 -1.694 5.685 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -8.093 -3.302 5.124 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -8.526 -2.750 6.759 1.00 0.00 H new ATOM 279 N GLY A 81 -5.309 -1.368 7.365 1.00 0.00 N ATOM 280 CA GLY A 81 -4.749 -0.513 8.396 1.00 0.00 C ATOM 281 C GLY A 81 -5.449 0.827 8.523 1.00 0.00 C ATOM 282 O GLY A 81 -6.672 0.892 8.652 1.00 0.00 O ATOM 0 H GLY A 81 -5.174 -1.035 6.410 1.00 0.00 H new ATOM 0 HA2 GLY A 81 -4.800 -1.032 9.353 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -3.694 -0.343 8.181 1.00 0.00 H new ATOM 286 N ASN A 82 -4.663 1.899 8.480 1.00 0.00 N ATOM 287 CA ASN A 82 -5.194 3.249 8.625 1.00 0.00 C ATOM 288 C ASN A 82 -4.824 4.147 7.440 1.00 0.00 C ATOM 289 O ASN A 82 -5.243 5.302 7.380 1.00 0.00 O ATOM 290 CB ASN A 82 -4.655 3.861 9.922 1.00 0.00 C ATOM 291 CG ASN A 82 -5.662 4.739 10.643 1.00 0.00 C ATOM 292 OD1 ASN A 82 -5.318 5.813 11.136 1.00 0.00 O ATOM 293 ND2 ASN A 82 -6.904 4.276 10.742 1.00 0.00 N ATOM 0 H ASN A 82 -3.653 1.857 8.345 1.00 0.00 H new ATOM 0 HA ASN A 82 -6.281 3.181 8.655 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -4.341 3.059 10.590 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -3.768 4.452 9.694 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -7.611 4.816 11.241 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -7.150 3.381 10.319 1.00 0.00 H new ATOM 300 N ALA A 83 -4.044 3.620 6.500 1.00 0.00 N ATOM 301 CA ALA A 83 -3.629 4.400 5.338 1.00 0.00 C ATOM 302 C ALA A 83 -4.623 4.271 4.191 1.00 0.00 C ATOM 303 O ALA A 83 -5.591 3.515 4.271 1.00 0.00 O ATOM 304 CB ALA A 83 -2.244 3.972 4.884 1.00 0.00 C ATOM 0 H ALA A 83 -3.689 2.664 6.519 1.00 0.00 H new ATOM 0 HA ALA A 83 -3.600 5.448 5.636 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -1.947 4.562 4.017 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -1.531 4.131 5.693 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -2.259 2.915 4.616 1.00 0.00 H new ATOM 310 N SER A 84 -4.370 5.019 3.122 1.00 0.00 N ATOM 311 CA SER A 84 -5.233 4.998 1.949 1.00 0.00 C ATOM 312 C SER A 84 -4.403 4.962 0.672 1.00 0.00 C ATOM 313 O SER A 84 -3.321 5.543 0.608 1.00 0.00 O ATOM 314 CB SER A 84 -6.136 6.232 1.935 1.00 0.00 C ATOM 315 OG SER A 84 -6.314 6.752 3.241 1.00 0.00 O ATOM 0 H SER A 84 -3.571 5.649 3.045 1.00 0.00 H new ATOM 0 HA SER A 84 -5.849 4.100 1.996 1.00 0.00 H new ATOM 0 HB2 SER A 84 -5.701 6.997 1.292 1.00 0.00 H new ATOM 0 HB3 SER A 84 -7.105 5.972 1.509 1.00 0.00 H new ATOM 0 HG SER A 84 -6.894 7.541 3.203 1.00 0.00 H new ATOM 321 N PHE A 85 -4.914 4.273 -0.340 1.00 0.00 N ATOM 322 CA PHE A 85 -4.229 4.184 -1.621 1.00 0.00 C ATOM 323 C PHE A 85 -4.459 5.463 -2.413 1.00 0.00 C ATOM 324 O PHE A 85 -5.581 5.758 -2.824 1.00 0.00 O ATOM 325 CB PHE A 85 -4.734 2.975 -2.403 1.00 0.00 C ATOM 326 CG PHE A 85 -4.054 2.765 -3.726 1.00 0.00 C ATOM 327 CD1 PHE A 85 -2.740 2.327 -3.790 1.00 0.00 C ATOM 328 CD2 PHE A 85 -4.743 2.978 -4.907 1.00 0.00 C ATOM 329 CE1 PHE A 85 -2.131 2.102 -5.010 1.00 0.00 C ATOM 330 CE2 PHE A 85 -4.139 2.761 -6.127 1.00 0.00 C ATOM 331 CZ PHE A 85 -2.835 2.320 -6.179 1.00 0.00 C ATOM 0 H PHE A 85 -5.799 3.768 -0.298 1.00 0.00 H new ATOM 0 HA PHE A 85 -3.160 4.061 -1.450 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -4.600 2.081 -1.793 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -5.805 3.088 -2.572 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -2.187 2.160 -2.877 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -5.767 3.319 -4.872 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -1.108 1.757 -5.050 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -4.687 2.936 -7.041 1.00 0.00 H new ATOM 0 HZ PHE A 85 -2.362 2.144 -7.134 1.00 0.00 H new ATOM 341 N SER A 86 -3.392 6.224 -2.615 1.00 0.00 N ATOM 342 CA SER A 86 -3.481 7.486 -3.333 1.00 0.00 C ATOM 343 C SER A 86 -2.600 7.479 -4.582 1.00 0.00 C ATOM 344 O SER A 86 -2.192 6.422 -5.061 1.00 0.00 O ATOM 345 CB SER A 86 -3.075 8.627 -2.396 1.00 0.00 C ATOM 346 OG SER A 86 -1.735 8.476 -1.963 1.00 0.00 O ATOM 0 H SER A 86 -2.454 5.988 -2.291 1.00 0.00 H new ATOM 0 HA SER A 86 -4.510 7.631 -3.662 1.00 0.00 H new ATOM 0 HB2 SER A 86 -3.190 9.582 -2.909 1.00 0.00 H new ATOM 0 HB3 SER A 86 -3.740 8.647 -1.532 1.00 0.00 H new ATOM 0 HG SER A 86 -1.498 9.217 -1.367 1.00 0.00 H new ATOM 352 N LYS A 87 -2.363 8.665 -5.133 1.00 0.00 N ATOM 353 CA LYS A 87 -1.529 8.825 -6.320 1.00 0.00 C ATOM 354 C LYS A 87 -0.043 8.774 -5.961 1.00 0.00 C ATOM 355 O LYS A 87 0.752 8.117 -6.636 1.00 0.00 O ATOM 356 CB LYS A 87 -1.861 10.151 -7.003 1.00 0.00 C ATOM 357 CG LYS A 87 -3.355 10.443 -7.069 1.00 0.00 C ATOM 358 CD LYS A 87 -3.988 9.867 -8.322 1.00 0.00 C ATOM 359 CE LYS A 87 -3.621 10.687 -9.547 1.00 0.00 C ATOM 360 NZ LYS A 87 -3.679 12.150 -9.269 1.00 0.00 N ATOM 0 H LYS A 87 -2.742 9.540 -4.771 1.00 0.00 H new ATOM 0 HA LYS A 87 -1.737 8.001 -7.003 1.00 0.00 H new ATOM 0 HB2 LYS A 87 -1.364 10.960 -6.468 1.00 0.00 H new ATOM 0 HB3 LYS A 87 -1.456 10.141 -8.015 1.00 0.00 H new ATOM 0 HG2 LYS A 87 -3.846 10.026 -6.190 1.00 0.00 H new ATOM 0 HG3 LYS A 87 -3.516 11.521 -7.043 1.00 0.00 H new ATOM 0 HD2 LYS A 87 -3.659 8.837 -8.458 1.00 0.00 H new ATOM 0 HD3 LYS A 87 -5.072 9.843 -8.208 1.00 0.00 H new ATOM 0 HE2 LYS A 87 -2.617 10.419 -9.877 1.00 0.00 H new ATOM 0 HE3 LYS A 87 -4.301 10.445 -10.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 -3.727 12.672 -10.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 -4.523 12.362 -8.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 -2.828 12.438 -8.746 1.00 0.00 H new ATOM 374 N ARG A 88 0.319 9.476 -4.888 1.00 0.00 N ATOM 375 CA ARG A 88 1.703 9.533 -4.428 1.00 0.00 C ATOM 376 C ARG A 88 2.280 8.131 -4.294 1.00 0.00 C ATOM 377 O ARG A 88 3.360 7.839 -4.811 1.00 0.00 O ATOM 378 CB ARG A 88 1.768 10.261 -3.080 1.00 0.00 C ATOM 379 CG ARG A 88 3.102 10.132 -2.358 1.00 0.00 C ATOM 380 CD ARG A 88 2.933 9.469 -0.998 1.00 0.00 C ATOM 381 NE ARG A 88 1.824 10.048 -0.244 1.00 0.00 N ATOM 382 CZ ARG A 88 1.551 9.742 1.021 1.00 0.00 C ATOM 383 NH1 ARG A 88 2.318 8.884 1.680 1.00 0.00 N ATOM 384 NH2 ARG A 88 0.511 10.298 1.629 1.00 0.00 N ATOM 0 H ARG A 88 -0.333 10.016 -4.319 1.00 0.00 H new ATOM 0 HA ARG A 88 2.296 10.079 -5.162 1.00 0.00 H new ATOM 0 HB2 ARG A 88 1.557 11.318 -3.242 1.00 0.00 H new ATOM 0 HB3 ARG A 88 0.980 9.874 -2.434 1.00 0.00 H new ATOM 0 HG2 ARG A 88 3.792 9.548 -2.967 1.00 0.00 H new ATOM 0 HG3 ARG A 88 3.546 11.119 -2.231 1.00 0.00 H new ATOM 0 HD2 ARG A 88 2.762 8.401 -1.133 1.00 0.00 H new ATOM 0 HD3 ARG A 88 3.855 9.574 -0.426 1.00 0.00 H new ATOM 0 HE ARG A 88 1.225 10.726 -0.715 1.00 0.00 H new ATOM 0 HH11 ARG A 88 3.120 8.457 1.217 1.00 0.00 H new ATOM 0 HH12 ARG A 88 2.106 8.651 2.650 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -0.079 10.960 1.126 1.00 0.00 H new ATOM 0 HH22 ARG A 88 0.302 10.063 2.599 1.00 0.00 H new ATOM 398 N ILE A 89 1.555 7.270 -3.597 1.00 0.00 N ATOM 399 CA ILE A 89 1.988 5.899 -3.403 1.00 0.00 C ATOM 400 C ILE A 89 2.146 5.198 -4.747 1.00 0.00 C ATOM 401 O ILE A 89 3.088 4.433 -4.951 1.00 0.00 O ATOM 402 CB ILE A 89 0.992 5.125 -2.519 1.00 0.00 C ATOM 403 CG1 ILE A 89 0.879 5.805 -1.152 1.00 0.00 C ATOM 404 CG2 ILE A 89 1.423 3.675 -2.365 1.00 0.00 C ATOM 405 CD1 ILE A 89 -0.116 5.144 -0.224 1.00 0.00 C ATOM 0 H ILE A 89 0.664 7.499 -3.157 1.00 0.00 H new ATOM 0 HA ILE A 89 2.953 5.919 -2.896 1.00 0.00 H new ATOM 0 HB ILE A 89 0.014 5.133 -2.999 1.00 0.00 H new ATOM 0 HG12 ILE A 89 1.859 5.809 -0.676 1.00 0.00 H new ATOM 0 HG13 ILE A 89 0.591 6.846 -1.297 1.00 0.00 H new ATOM 0 HG21 ILE A 89 0.705 3.147 -1.737 1.00 0.00 H new ATOM 0 HG22 ILE A 89 1.464 3.202 -3.346 1.00 0.00 H new ATOM 0 HG23 ILE A 89 2.409 3.636 -1.901 1.00 0.00 H new ATOM 0 HD11 ILE A 89 -0.141 5.681 0.724 1.00 0.00 H new ATOM 0 HD12 ILE A 89 -1.106 5.164 -0.679 1.00 0.00 H new ATOM 0 HD13 ILE A 89 0.182 4.110 -0.048 1.00 0.00 H new ATOM 417 N GLN A 90 1.223 5.472 -5.666 1.00 0.00 N ATOM 418 CA GLN A 90 1.279 4.880 -6.995 1.00 0.00 C ATOM 419 C GLN A 90 2.572 5.289 -7.689 1.00 0.00 C ATOM 420 O GLN A 90 3.121 4.542 -8.498 1.00 0.00 O ATOM 421 CB GLN A 90 0.071 5.311 -7.830 1.00 0.00 C ATOM 422 CG GLN A 90 -0.023 4.604 -9.173 1.00 0.00 C ATOM 423 CD GLN A 90 -1.417 4.663 -9.767 1.00 0.00 C ATOM 424 OE1 GLN A 90 -1.734 5.555 -10.553 1.00 0.00 O ATOM 425 NE2 GLN A 90 -2.257 3.710 -9.391 1.00 0.00 N ATOM 0 H GLN A 90 0.432 6.098 -5.513 1.00 0.00 H new ATOM 0 HA GLN A 90 1.255 3.795 -6.895 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -0.840 5.119 -7.263 1.00 0.00 H new ATOM 0 HB3 GLN A 90 0.121 6.387 -7.998 1.00 0.00 H new ATOM 0 HG2 GLN A 90 0.684 5.057 -9.868 1.00 0.00 H new ATOM 0 HG3 GLN A 90 0.273 3.562 -9.052 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -1.951 2.990 -8.737 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -3.209 3.697 -9.756 1.00 0.00 H new ATOM 434 N LYS A 91 3.052 6.486 -7.359 1.00 0.00 N ATOM 435 CA LYS A 91 4.288 6.996 -7.933 1.00 0.00 C ATOM 436 C LYS A 91 5.480 6.299 -7.285 1.00 0.00 C ATOM 437 O LYS A 91 6.422 5.891 -7.966 1.00 0.00 O ATOM 438 CB LYS A 91 4.385 8.512 -7.737 1.00 0.00 C ATOM 439 CG LYS A 91 5.044 9.234 -8.901 1.00 0.00 C ATOM 440 CD LYS A 91 6.536 8.953 -8.964 1.00 0.00 C ATOM 441 CE LYS A 91 7.084 9.172 -10.365 1.00 0.00 C ATOM 442 NZ LYS A 91 6.734 10.517 -10.898 1.00 0.00 N ATOM 0 H LYS A 91 2.602 7.118 -6.697 1.00 0.00 H new ATOM 0 HA LYS A 91 4.293 6.790 -9.003 1.00 0.00 H new ATOM 0 HB2 LYS A 91 3.383 8.916 -7.590 1.00 0.00 H new ATOM 0 HB3 LYS A 91 4.949 8.717 -6.827 1.00 0.00 H new ATOM 0 HG2 LYS A 91 4.575 8.923 -9.835 1.00 0.00 H new ATOM 0 HG3 LYS A 91 4.879 10.307 -8.804 1.00 0.00 H new ATOM 0 HD2 LYS A 91 7.060 9.601 -8.262 1.00 0.00 H new ATOM 0 HD3 LYS A 91 6.728 7.926 -8.653 1.00 0.00 H new ATOM 0 HE2 LYS A 91 8.168 9.058 -10.352 1.00 0.00 H new ATOM 0 HE3 LYS A 91 6.691 8.405 -11.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 7.276 10.698 -11.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 5.717 10.552 -11.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 6.965 11.242 -10.189 1.00 0.00 H new ATOM 456 N SER A 92 5.428 6.157 -5.962 1.00 0.00 N ATOM 457 CA SER A 92 6.496 5.488 -5.228 1.00 0.00 C ATOM 458 C SER A 92 6.654 4.058 -5.729 1.00 0.00 C ATOM 459 O SER A 92 7.755 3.508 -5.733 1.00 0.00 O ATOM 460 CB SER A 92 6.209 5.494 -3.725 1.00 0.00 C ATOM 461 OG SER A 92 6.604 6.720 -3.135 1.00 0.00 O ATOM 0 H SER A 92 4.661 6.495 -5.380 1.00 0.00 H new ATOM 0 HA SER A 92 7.426 6.030 -5.399 1.00 0.00 H new ATOM 0 HB2 SER A 92 5.145 5.331 -3.554 1.00 0.00 H new ATOM 0 HB3 SER A 92 6.739 4.670 -3.247 1.00 0.00 H new ATOM 0 HG SER A 92 6.408 6.699 -2.175 1.00 0.00 H new ATOM 467 N ILE A 93 5.543 3.459 -6.149 1.00 0.00 N ATOM 468 CA ILE A 93 5.558 2.101 -6.677 1.00 0.00 C ATOM 469 C ILE A 93 6.041 2.113 -8.123 1.00 0.00 C ATOM 470 O ILE A 93 6.896 1.321 -8.514 1.00 0.00 O ATOM 471 CB ILE A 93 4.156 1.450 -6.622 1.00 0.00 C ATOM 472 CG1 ILE A 93 3.656 1.363 -5.180 1.00 0.00 C ATOM 473 CG2 ILE A 93 4.182 0.065 -7.255 1.00 0.00 C ATOM 474 CD1 ILE A 93 2.247 0.821 -5.066 1.00 0.00 C ATOM 0 H ILE A 93 4.621 3.894 -6.133 1.00 0.00 H new ATOM 0 HA ILE A 93 6.235 1.515 -6.056 1.00 0.00 H new ATOM 0 HB ILE A 93 3.469 2.078 -7.189 1.00 0.00 H new ATOM 0 HG12 ILE A 93 4.330 0.726 -4.607 1.00 0.00 H new ATOM 0 HG13 ILE A 93 3.694 2.355 -4.729 1.00 0.00 H new ATOM 0 HG21 ILE A 93 3.186 -0.376 -7.206 1.00 0.00 H new ATOM 0 HG22 ILE A 93 4.492 0.147 -8.297 1.00 0.00 H new ATOM 0 HG23 ILE A 93 4.886 -0.568 -6.716 1.00 0.00 H new ATOM 0 HD11 ILE A 93 1.955 0.786 -4.017 1.00 0.00 H new ATOM 0 HD12 ILE A 93 1.562 1.470 -5.612 1.00 0.00 H new ATOM 0 HD13 ILE A 93 2.208 -0.183 -5.487 1.00 0.00 H new ATOM 486 N SER A 94 5.480 3.027 -8.908 1.00 0.00 N ATOM 487 CA SER A 94 5.840 3.163 -10.313 1.00 0.00 C ATOM 488 C SER A 94 7.349 3.268 -10.484 1.00 0.00 C ATOM 489 O SER A 94 7.951 2.509 -11.244 1.00 0.00 O ATOM 490 CB SER A 94 5.165 4.397 -10.913 1.00 0.00 C ATOM 491 OG SER A 94 5.811 4.803 -12.105 1.00 0.00 O ATOM 0 H SER A 94 4.770 3.688 -8.592 1.00 0.00 H new ATOM 0 HA SER A 94 5.495 2.271 -10.837 1.00 0.00 H new ATOM 0 HB2 SER A 94 4.118 4.178 -11.120 1.00 0.00 H new ATOM 0 HB3 SER A 94 5.183 5.213 -10.190 1.00 0.00 H new ATOM 0 HG SER A 94 5.359 5.593 -12.469 1.00 0.00 H new ATOM 497 N GLN A 95 7.956 4.215 -9.779 1.00 0.00 N ATOM 498 CA GLN A 95 9.395 4.408 -9.864 1.00 0.00 C ATOM 499 C GLN A 95 10.138 3.159 -9.390 1.00 0.00 C ATOM 500 O GLN A 95 11.333 3.004 -9.645 1.00 0.00 O ATOM 501 CB GLN A 95 9.817 5.642 -9.057 1.00 0.00 C ATOM 502 CG GLN A 95 11.023 6.379 -9.630 1.00 0.00 C ATOM 503 CD GLN A 95 10.988 6.490 -11.144 1.00 0.00 C ATOM 504 OE1 GLN A 95 11.584 5.674 -11.848 1.00 0.00 O ATOM 505 NE2 GLN A 95 10.273 7.486 -11.653 1.00 0.00 N ATOM 0 H GLN A 95 7.477 4.856 -9.147 1.00 0.00 H new ATOM 0 HA GLN A 95 9.661 4.577 -10.907 1.00 0.00 H new ATOM 0 HB2 GLN A 95 8.975 6.332 -9.003 1.00 0.00 H new ATOM 0 HB3 GLN A 95 10.044 5.335 -8.036 1.00 0.00 H new ATOM 0 HG2 GLN A 95 11.069 7.379 -9.199 1.00 0.00 H new ATOM 0 HG3 GLN A 95 11.934 5.861 -9.330 1.00 0.00 H new ATOM 0 HE21 GLN A 95 9.795 8.140 -11.033 1.00 0.00 H new ATOM 0 HE22 GLN A 95 10.202 7.598 -12.664 1.00 0.00 H new ATOM 514 N LYS A 96 9.426 2.275 -8.692 1.00 0.00 N ATOM 515 CA LYS A 96 10.005 1.025 -8.223 1.00 0.00 C ATOM 516 C LYS A 96 9.752 -0.070 -9.248 1.00 0.00 C ATOM 517 O LYS A 96 10.598 -0.933 -9.481 1.00 0.00 O ATOM 518 CB LYS A 96 9.378 0.590 -6.897 1.00 0.00 C ATOM 519 CG LYS A 96 9.813 1.394 -5.688 1.00 0.00 C ATOM 520 CD LYS A 96 9.013 0.985 -4.462 1.00 0.00 C ATOM 521 CE LYS A 96 9.371 1.826 -3.253 1.00 0.00 C ATOM 522 NZ LYS A 96 9.382 3.277 -3.572 1.00 0.00 N ATOM 0 H LYS A 96 8.446 2.405 -8.441 1.00 0.00 H new ATOM 0 HA LYS A 96 11.074 1.184 -8.081 1.00 0.00 H new ATOM 0 HB2 LYS A 96 8.294 0.655 -6.987 1.00 0.00 H new ATOM 0 HB3 LYS A 96 9.621 -0.458 -6.724 1.00 0.00 H new ATOM 0 HG2 LYS A 96 10.876 1.239 -5.504 1.00 0.00 H new ATOM 0 HG3 LYS A 96 9.674 2.458 -5.882 1.00 0.00 H new ATOM 0 HD2 LYS A 96 7.948 1.085 -4.672 1.00 0.00 H new ATOM 0 HD3 LYS A 96 9.197 -0.066 -4.241 1.00 0.00 H new ATOM 0 HE2 LYS A 96 8.655 1.635 -2.453 1.00 0.00 H new ATOM 0 HE3 LYS A 96 10.351 1.528 -2.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 96 9.292 3.826 -2.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 96 10.276 3.522 -4.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 96 8.586 3.500 -4.203 1.00 0.00 H new ATOM 536 N LYS A 97 8.571 -0.015 -9.860 1.00 0.00 N ATOM 537 CA LYS A 97 8.165 -1.010 -10.839 1.00 0.00 C ATOM 538 C LYS A 97 8.224 -2.393 -10.210 1.00 0.00 C ATOM 539 O LYS A 97 9.121 -3.186 -10.493 1.00 0.00 O ATOM 540 CB LYS A 97 9.037 -0.943 -12.093 1.00 0.00 C ATOM 541 CG LYS A 97 8.362 -0.223 -13.249 1.00 0.00 C ATOM 542 CD LYS A 97 7.315 -1.099 -13.922 1.00 0.00 C ATOM 543 CE LYS A 97 7.959 -2.171 -14.784 1.00 0.00 C ATOM 544 NZ LYS A 97 9.028 -1.611 -15.658 1.00 0.00 N ATOM 0 H LYS A 97 7.878 0.714 -9.691 1.00 0.00 H new ATOM 0 HA LYS A 97 7.140 -0.801 -11.147 1.00 0.00 H new ATOM 0 HB2 LYS A 97 9.971 -0.436 -11.852 1.00 0.00 H new ATOM 0 HB3 LYS A 97 9.295 -1.955 -12.404 1.00 0.00 H new ATOM 0 HG2 LYS A 97 7.893 0.691 -12.885 1.00 0.00 H new ATOM 0 HG3 LYS A 97 9.113 0.075 -13.981 1.00 0.00 H new ATOM 0 HD2 LYS A 97 6.689 -1.568 -13.163 1.00 0.00 H new ATOM 0 HD3 LYS A 97 6.661 -0.480 -14.537 1.00 0.00 H new ATOM 0 HE2 LYS A 97 8.381 -2.946 -14.145 1.00 0.00 H new ATOM 0 HE3 LYS A 97 7.197 -2.647 -15.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 9.078 -2.160 -16.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 8.811 -0.618 -15.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 9.942 -1.664 -15.165 1.00 0.00 H new ATOM 558 N VAL A 98 7.261 -2.657 -9.335 1.00 0.00 N ATOM 559 CA VAL A 98 7.179 -3.928 -8.634 1.00 0.00 C ATOM 560 C VAL A 98 5.862 -4.637 -8.928 1.00 0.00 C ATOM 561 O VAL A 98 5.019 -4.120 -9.660 1.00 0.00 O ATOM 562 CB VAL A 98 7.318 -3.722 -7.114 1.00 0.00 C ATOM 563 CG1 VAL A 98 8.756 -3.382 -6.751 1.00 0.00 C ATOM 564 CG2 VAL A 98 6.372 -2.628 -6.639 1.00 0.00 C ATOM 0 H VAL A 98 6.520 -1.999 -9.094 1.00 0.00 H new ATOM 0 HA VAL A 98 8.000 -4.550 -8.991 1.00 0.00 H new ATOM 0 HB VAL A 98 7.050 -4.652 -6.612 1.00 0.00 H new ATOM 0 HG11 VAL A 98 8.835 -3.240 -5.673 1.00 0.00 H new ATOM 0 HG12 VAL A 98 9.411 -4.197 -7.059 1.00 0.00 H new ATOM 0 HG13 VAL A 98 9.053 -2.465 -7.261 1.00 0.00 H new ATOM 0 HG21 VAL A 98 6.482 -2.494 -5.563 1.00 0.00 H new ATOM 0 HG22 VAL A 98 6.611 -1.694 -7.147 1.00 0.00 H new ATOM 0 HG23 VAL A 98 5.344 -2.912 -6.866 1.00 0.00 H new ATOM 574 N LYS A 99 5.688 -5.822 -8.350 1.00 0.00 N ATOM 575 CA LYS A 99 4.474 -6.601 -8.562 1.00 0.00 C ATOM 576 C LYS A 99 3.385 -6.212 -7.565 1.00 0.00 C ATOM 577 O LYS A 99 2.831 -7.063 -6.870 1.00 0.00 O ATOM 578 CB LYS A 99 4.773 -8.098 -8.451 1.00 0.00 C ATOM 579 CG LYS A 99 6.065 -8.515 -9.137 1.00 0.00 C ATOM 580 CD LYS A 99 5.837 -9.627 -10.153 1.00 0.00 C ATOM 581 CE LYS A 99 5.433 -9.076 -11.512 1.00 0.00 C ATOM 582 NZ LYS A 99 6.293 -7.935 -11.931 1.00 0.00 N ATOM 0 H LYS A 99 6.371 -6.262 -7.733 1.00 0.00 H new ATOM 0 HA LYS A 99 4.111 -6.383 -9.566 1.00 0.00 H new ATOM 0 HB2 LYS A 99 4.826 -8.372 -7.397 1.00 0.00 H new ATOM 0 HB3 LYS A 99 3.944 -8.658 -8.884 1.00 0.00 H new ATOM 0 HG2 LYS A 99 6.505 -7.652 -9.636 1.00 0.00 H new ATOM 0 HG3 LYS A 99 6.782 -8.850 -8.387 1.00 0.00 H new ATOM 0 HD2 LYS A 99 6.747 -10.217 -10.256 1.00 0.00 H new ATOM 0 HD3 LYS A 99 5.061 -10.299 -9.788 1.00 0.00 H new ATOM 0 HE2 LYS A 99 5.495 -9.869 -12.257 1.00 0.00 H new ATOM 0 HE3 LYS A 99 4.393 -8.752 -11.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 99 6.251 -7.830 -12.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 99 5.954 -7.061 -11.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 99 7.275 -8.116 -11.641 1.00 0.00 H new ATOM 596 N ILE A 100 3.090 -4.919 -7.497 1.00 0.00 N ATOM 597 CA ILE A 100 2.057 -4.414 -6.602 1.00 0.00 C ATOM 598 C ILE A 100 1.082 -3.531 -7.371 1.00 0.00 C ATOM 599 O ILE A 100 1.467 -2.503 -7.929 1.00 0.00 O ATOM 600 CB ILE A 100 2.661 -3.618 -5.424 1.00 0.00 C ATOM 601 CG1 ILE A 100 3.547 -4.528 -4.572 1.00 0.00 C ATOM 602 CG2 ILE A 100 1.562 -2.994 -4.569 1.00 0.00 C ATOM 603 CD1 ILE A 100 4.274 -3.799 -3.463 1.00 0.00 C ATOM 0 H ILE A 100 3.553 -4.200 -8.053 1.00 0.00 H new ATOM 0 HA ILE A 100 1.528 -5.274 -6.192 1.00 0.00 H new ATOM 0 HB ILE A 100 3.272 -2.813 -5.832 1.00 0.00 H new ATOM 0 HG12 ILE A 100 2.932 -5.315 -4.136 1.00 0.00 H new ATOM 0 HG13 ILE A 100 4.279 -5.015 -5.216 1.00 0.00 H new ATOM 0 HG21 ILE A 100 2.012 -2.439 -3.746 1.00 0.00 H new ATOM 0 HG22 ILE A 100 0.966 -2.317 -5.180 1.00 0.00 H new ATOM 0 HG23 ILE A 100 0.922 -3.780 -4.169 1.00 0.00 H new ATOM 0 HD11 ILE A 100 4.883 -4.507 -2.900 1.00 0.00 H new ATOM 0 HD12 ILE A 100 4.916 -3.030 -3.893 1.00 0.00 H new ATOM 0 HD13 ILE A 100 3.548 -3.335 -2.796 1.00 0.00 H new ATOM 615 N GLU A 101 -0.178 -3.942 -7.404 1.00 0.00 N ATOM 616 CA GLU A 101 -1.201 -3.191 -8.114 1.00 0.00 C ATOM 617 C GLU A 101 -2.522 -3.239 -7.364 1.00 0.00 C ATOM 618 O GLU A 101 -2.681 -3.999 -6.408 1.00 0.00 O ATOM 619 CB GLU A 101 -1.385 -3.755 -9.522 1.00 0.00 C ATOM 620 CG GLU A 101 -1.967 -5.157 -9.536 1.00 0.00 C ATOM 621 CD GLU A 101 -1.649 -5.908 -10.812 1.00 0.00 C ATOM 622 OE1 GLU A 101 -0.584 -5.641 -11.406 1.00 0.00 O ATOM 623 OE2 GLU A 101 -2.463 -6.764 -11.217 1.00 0.00 O ATOM 0 H GLU A 101 -0.515 -4.790 -6.948 1.00 0.00 H new ATOM 0 HA GLU A 101 -0.877 -2.152 -8.182 1.00 0.00 H new ATOM 0 HB2 GLU A 101 -2.039 -3.092 -10.089 1.00 0.00 H new ATOM 0 HB3 GLU A 101 -0.421 -3.764 -10.031 1.00 0.00 H new ATOM 0 HG2 GLU A 101 -1.579 -5.716 -8.684 1.00 0.00 H new ATOM 0 HG3 GLU A 101 -3.048 -5.098 -9.413 1.00 0.00 H new ATOM 630 N LEU A 102 -3.468 -2.427 -7.807 1.00 0.00 N ATOM 631 CA LEU A 102 -4.774 -2.374 -7.179 1.00 0.00 C ATOM 632 C LEU A 102 -5.764 -3.294 -7.885 1.00 0.00 C ATOM 633 O LEU A 102 -5.787 -3.380 -9.113 1.00 0.00 O ATOM 634 CB LEU A 102 -5.310 -0.944 -7.183 1.00 0.00 C ATOM 635 CG LEU A 102 -6.765 -0.819 -6.749 1.00 0.00 C ATOM 636 CD1 LEU A 102 -6.909 -1.016 -5.250 1.00 0.00 C ATOM 637 CD2 LEU A 102 -7.340 0.509 -7.168 1.00 0.00 C ATOM 0 H LEU A 102 -3.354 -1.796 -8.600 1.00 0.00 H new ATOM 0 HA LEU A 102 -4.660 -2.714 -6.150 1.00 0.00 H new ATOM 0 HB2 LEU A 102 -4.692 -0.335 -6.523 1.00 0.00 H new ATOM 0 HB3 LEU A 102 -5.206 -0.532 -8.187 1.00 0.00 H new ATOM 0 HG LEU A 102 -7.328 -1.607 -7.248 1.00 0.00 H new ATOM 0 HD11 LEU A 102 -7.958 -0.921 -4.970 1.00 0.00 H new ATOM 0 HD12 LEU A 102 -6.549 -2.008 -4.977 1.00 0.00 H new ATOM 0 HD13 LEU A 102 -6.324 -0.261 -4.726 1.00 0.00 H new ATOM 0 HD21 LEU A 102 -8.379 0.573 -6.846 1.00 0.00 H new ATOM 0 HD22 LEU A 102 -6.768 1.315 -6.708 1.00 0.00 H new ATOM 0 HD23 LEU A 102 -7.290 0.601 -8.253 1.00 0.00 H new ATOM 649 N ASP A 103 -6.593 -3.962 -7.096 1.00 0.00 N ATOM 650 CA ASP A 103 -7.609 -4.851 -7.637 1.00 0.00 C ATOM 651 C ASP A 103 -8.865 -4.034 -7.896 1.00 0.00 C ATOM 652 O ASP A 103 -9.011 -2.939 -7.360 1.00 0.00 O ATOM 653 CB ASP A 103 -7.909 -5.995 -6.667 1.00 0.00 C ATOM 654 CG ASP A 103 -8.424 -7.241 -7.372 1.00 0.00 C ATOM 655 OD1 ASP A 103 -9.198 -7.099 -8.342 1.00 0.00 O ATOM 656 OD2 ASP A 103 -8.046 -8.358 -6.957 1.00 0.00 O ATOM 0 H ASP A 103 -6.581 -3.905 -6.078 1.00 0.00 H new ATOM 0 HA ASP A 103 -7.250 -5.296 -8.565 1.00 0.00 H new ATOM 0 HB2 ASP A 103 -7.004 -6.244 -6.113 1.00 0.00 H new ATOM 0 HB3 ASP A 103 -8.648 -5.663 -5.937 1.00 0.00 H new ATOM 661 N LYS A 104 -9.773 -4.553 -8.702 1.00 0.00 N ATOM 662 CA LYS A 104 -10.991 -3.817 -9.020 1.00 0.00 C ATOM 663 C LYS A 104 -12.200 -4.343 -8.246 1.00 0.00 C ATOM 664 O LYS A 104 -13.242 -3.690 -8.198 1.00 0.00 O ATOM 665 CB LYS A 104 -11.256 -3.882 -10.524 1.00 0.00 C ATOM 666 CG LYS A 104 -9.987 -3.804 -11.361 1.00 0.00 C ATOM 667 CD LYS A 104 -10.084 -2.722 -12.423 1.00 0.00 C ATOM 668 CE LYS A 104 -11.223 -2.990 -13.393 1.00 0.00 C ATOM 669 NZ LYS A 104 -10.943 -4.158 -14.273 1.00 0.00 N ATOM 0 H LYS A 104 -9.696 -5.469 -9.145 1.00 0.00 H new ATOM 0 HA LYS A 104 -10.841 -2.780 -8.718 1.00 0.00 H new ATOM 0 HB2 LYS A 104 -11.779 -4.810 -10.754 1.00 0.00 H new ATOM 0 HB3 LYS A 104 -11.920 -3.064 -10.805 1.00 0.00 H new ATOM 0 HG2 LYS A 104 -9.134 -3.603 -10.712 1.00 0.00 H new ATOM 0 HG3 LYS A 104 -9.805 -4.767 -11.838 1.00 0.00 H new ATOM 0 HD2 LYS A 104 -10.233 -1.754 -11.944 1.00 0.00 H new ATOM 0 HD3 LYS A 104 -9.144 -2.665 -12.972 1.00 0.00 H new ATOM 0 HE2 LYS A 104 -12.141 -3.169 -12.833 1.00 0.00 H new ATOM 0 HE3 LYS A 104 -11.392 -2.106 -14.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 104 -11.713 -4.265 -14.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 104 -10.045 -4.006 -14.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 104 -10.875 -5.020 -13.695 1.00 0.00 H new ATOM 683 N SER A 105 -12.059 -5.516 -7.637 1.00 0.00 N ATOM 684 CA SER A 105 -13.151 -6.117 -6.878 1.00 0.00 C ATOM 685 C SER A 105 -13.484 -5.301 -5.630 1.00 0.00 C ATOM 686 O SER A 105 -14.636 -5.248 -5.202 1.00 0.00 O ATOM 687 CB SER A 105 -12.790 -7.546 -6.474 1.00 0.00 C ATOM 688 OG SER A 105 -11.734 -7.559 -5.529 1.00 0.00 O ATOM 0 H SER A 105 -11.202 -6.068 -7.654 1.00 0.00 H new ATOM 0 HA SER A 105 -14.030 -6.129 -7.522 1.00 0.00 H new ATOM 0 HB2 SER A 105 -13.665 -8.040 -6.052 1.00 0.00 H new ATOM 0 HB3 SER A 105 -12.498 -8.114 -7.357 1.00 0.00 H new ATOM 0 HG SER A 105 -11.524 -8.485 -5.286 1.00 0.00 H new ATOM 694 N ALA A 106 -12.469 -4.662 -5.053 1.00 0.00 N ATOM 695 CA ALA A 106 -12.654 -3.867 -3.842 1.00 0.00 C ATOM 696 C ALA A 106 -13.180 -2.467 -4.150 1.00 0.00 C ATOM 697 O ALA A 106 -12.753 -1.828 -5.111 1.00 0.00 O ATOM 698 CB ALA A 106 -11.345 -3.778 -3.073 1.00 0.00 C ATOM 0 H ALA A 106 -11.511 -4.679 -5.404 1.00 0.00 H new ATOM 0 HA ALA A 106 -13.403 -4.369 -3.230 1.00 0.00 H new ATOM 0 HB1 ALA A 106 -11.492 -3.183 -2.171 1.00 0.00 H new ATOM 0 HB2 ALA A 106 -11.016 -4.780 -2.797 1.00 0.00 H new ATOM 0 HB3 ALA A 106 -10.587 -3.307 -3.699 1.00 0.00 H new ATOM 704 N ARG A 107 -14.110 -1.998 -3.318 1.00 0.00 N ATOM 705 CA ARG A 107 -14.692 -0.669 -3.487 1.00 0.00 C ATOM 706 C ARG A 107 -14.028 0.333 -2.548 1.00 0.00 C ATOM 707 O ARG A 107 -13.977 1.529 -2.833 1.00 0.00 O ATOM 708 CB ARG A 107 -16.200 -0.693 -3.202 1.00 0.00 C ATOM 709 CG ARG A 107 -16.981 -1.694 -4.039 1.00 0.00 C ATOM 710 CD ARG A 107 -17.134 -3.024 -3.320 1.00 0.00 C ATOM 711 NE ARG A 107 -17.759 -2.869 -2.001 1.00 0.00 N ATOM 712 CZ ARG A 107 -18.997 -3.265 -1.685 1.00 0.00 C ATOM 713 NH1 ARG A 107 -19.808 -3.799 -2.594 1.00 0.00 N ATOM 714 NH2 ARG A 107 -19.435 -3.110 -0.442 1.00 0.00 N ATOM 0 H ARG A 107 -14.475 -2.519 -2.521 1.00 0.00 H new ATOM 0 HA ARG A 107 -14.524 -0.366 -4.521 1.00 0.00 H new ATOM 0 HB2 ARG A 107 -16.355 -0.921 -2.147 1.00 0.00 H new ATOM 0 HB3 ARG A 107 -16.606 0.303 -3.376 1.00 0.00 H new ATOM 0 HG2 ARG A 107 -17.966 -1.288 -4.268 1.00 0.00 H new ATOM 0 HG3 ARG A 107 -16.472 -1.850 -4.990 1.00 0.00 H new ATOM 0 HD2 ARG A 107 -17.736 -3.698 -3.929 1.00 0.00 H new ATOM 0 HD3 ARG A 107 -16.155 -3.488 -3.204 1.00 0.00 H new ATOM 0 HE ARG A 107 -17.206 -2.425 -1.268 1.00 0.00 H new ATOM 0 HH11 ARG A 107 -19.490 -3.914 -3.556 1.00 0.00 H new ATOM 0 HH12 ARG A 107 -20.748 -4.093 -2.329 1.00 0.00 H new ATOM 0 HH21 ARG A 107 -18.829 -2.692 0.264 1.00 0.00 H new ATOM 0 HH22 ARG A 107 -20.378 -3.409 -0.192 1.00 0.00 H new ATOM 728 N HIS A 108 -13.519 -0.168 -1.428 1.00 0.00 N ATOM 729 CA HIS A 108 -12.878 0.679 -0.430 1.00 0.00 C ATOM 730 C HIS A 108 -11.376 0.798 -0.662 1.00 0.00 C ATOM 731 O HIS A 108 -10.738 -0.120 -1.179 1.00 0.00 O ATOM 732 CB HIS A 108 -13.140 0.121 0.968 1.00 0.00 C ATOM 733 CG HIS A 108 -12.556 -1.243 1.189 1.00 0.00 C ATOM 734 ND1 HIS A 108 -11.201 -1.473 1.310 1.00 0.00 N ATOM 735 CD2 HIS A 108 -13.152 -2.453 1.310 1.00 0.00 C ATOM 736 CE1 HIS A 108 -10.989 -2.765 1.494 1.00 0.00 C ATOM 737 NE2 HIS A 108 -12.157 -3.381 1.498 1.00 0.00 N ATOM 0 H HIS A 108 -13.538 -1.159 -1.188 1.00 0.00 H new ATOM 0 HA HIS A 108 -13.308 1.677 -0.520 1.00 0.00 H new ATOM 0 HB2 HIS A 108 -12.728 0.808 1.707 1.00 0.00 H new ATOM 0 HB3 HIS A 108 -14.216 0.078 1.137 1.00 0.00 H new ATOM 0 HD2 HIS A 108 -14.213 -2.651 1.267 1.00 0.00 H new ATOM 0 HE1 HIS A 108 -10.025 -3.236 1.620 1.00 0.00 H new ATOM 0 HE2 HIS A 108 -12.298 -4.384 1.621 1.00 0.00 H new ATOM 746 N LEU A 109 -10.819 1.942 -0.272 1.00 0.00 N ATOM 747 CA LEU A 109 -9.391 2.189 -0.415 1.00 0.00 C ATOM 748 C LEU A 109 -8.715 2.220 0.951 1.00 0.00 C ATOM 749 O LEU A 109 -8.471 3.288 1.512 1.00 0.00 O ATOM 750 CB LEU A 109 -9.136 3.507 -1.151 1.00 0.00 C ATOM 751 CG LEU A 109 -9.607 3.545 -2.605 1.00 0.00 C ATOM 752 CD1 LEU A 109 -9.247 4.875 -3.248 1.00 0.00 C ATOM 753 CD2 LEU A 109 -9.004 2.390 -3.390 1.00 0.00 C ATOM 0 H LEU A 109 -11.339 2.713 0.147 1.00 0.00 H new ATOM 0 HA LEU A 109 -8.967 1.375 -1.003 1.00 0.00 H new ATOM 0 HB2 LEU A 109 -9.630 4.310 -0.605 1.00 0.00 H new ATOM 0 HB3 LEU A 109 -8.067 3.716 -1.127 1.00 0.00 H new ATOM 0 HG LEU A 109 -10.692 3.441 -2.619 1.00 0.00 H new ATOM 0 HD11 LEU A 109 -9.590 4.884 -4.283 1.00 0.00 H new ATOM 0 HD12 LEU A 109 -9.727 5.686 -2.700 1.00 0.00 H new ATOM 0 HD13 LEU A 109 -8.166 5.010 -3.223 1.00 0.00 H new ATOM 0 HD21 LEU A 109 -9.350 2.432 -4.423 1.00 0.00 H new ATOM 0 HD22 LEU A 109 -7.917 2.464 -3.368 1.00 0.00 H new ATOM 0 HD23 LEU A 109 -9.313 1.445 -2.942 1.00 0.00 H new ATOM 765 N TYR A 110 -8.433 1.040 1.487 1.00 0.00 N ATOM 766 CA TYR A 110 -7.778 0.921 2.782 1.00 0.00 C ATOM 767 C TYR A 110 -6.756 -0.205 2.754 1.00 0.00 C ATOM 768 O TYR A 110 -7.115 -1.383 2.751 1.00 0.00 O ATOM 769 CB TYR A 110 -8.800 0.663 3.891 1.00 0.00 C ATOM 770 CG TYR A 110 -9.789 1.789 4.088 1.00 0.00 C ATOM 771 CD1 TYR A 110 -9.436 2.939 4.783 1.00 0.00 C ATOM 772 CD2 TYR A 110 -11.076 1.698 3.580 1.00 0.00 C ATOM 773 CE1 TYR A 110 -10.343 3.968 4.963 1.00 0.00 C ATOM 774 CE2 TYR A 110 -11.987 2.721 3.755 1.00 0.00 C ATOM 775 CZ TYR A 110 -11.616 3.853 4.448 1.00 0.00 C ATOM 776 OH TYR A 110 -12.522 4.874 4.625 1.00 0.00 O ATOM 0 H TYR A 110 -8.649 0.148 1.042 1.00 0.00 H new ATOM 0 HA TYR A 110 -7.270 1.863 2.990 1.00 0.00 H new ATOM 0 HB2 TYR A 110 -9.347 -0.252 3.662 1.00 0.00 H new ATOM 0 HB3 TYR A 110 -8.269 0.491 4.827 1.00 0.00 H new ATOM 0 HD1 TYR A 110 -8.439 3.031 5.189 1.00 0.00 H new ATOM 0 HD2 TYR A 110 -11.371 0.812 3.038 1.00 0.00 H new ATOM 0 HE1 TYR A 110 -10.055 4.857 5.504 1.00 0.00 H new ATOM 0 HE2 TYR A 110 -12.985 2.634 3.351 1.00 0.00 H new ATOM 0 HH TYR A 110 -13.372 4.635 4.200 1.00 0.00 H new ATOM 786 N ILE A 111 -5.482 0.161 2.725 1.00 0.00 N ATOM 787 CA ILE A 111 -4.412 -0.822 2.695 1.00 0.00 C ATOM 788 C ILE A 111 -3.968 -1.186 4.104 1.00 0.00 C ATOM 789 O ILE A 111 -4.299 -0.498 5.069 1.00 0.00 O ATOM 790 CB ILE A 111 -3.195 -0.307 1.902 1.00 0.00 C ATOM 791 CG1 ILE A 111 -2.561 0.889 2.615 1.00 0.00 C ATOM 792 CG2 ILE A 111 -3.606 0.069 0.487 1.00 0.00 C ATOM 793 CD1 ILE A 111 -1.317 1.411 1.928 1.00 0.00 C ATOM 0 H ILE A 111 -5.166 1.131 2.722 1.00 0.00 H new ATOM 0 HA ILE A 111 -4.808 -1.708 2.199 1.00 0.00 H new ATOM 0 HB ILE A 111 -2.454 -1.104 1.845 1.00 0.00 H new ATOM 0 HG12 ILE A 111 -3.294 1.693 2.682 1.00 0.00 H new ATOM 0 HG13 ILE A 111 -2.309 0.602 3.636 1.00 0.00 H new ATOM 0 HG21 ILE A 111 -2.736 0.431 -0.061 1.00 0.00 H new ATOM 0 HG22 ILE A 111 -4.014 -0.806 -0.018 1.00 0.00 H new ATOM 0 HG23 ILE A 111 -4.363 0.852 0.524 1.00 0.00 H new ATOM 0 HD11 ILE A 111 -0.921 2.258 2.488 1.00 0.00 H new ATOM 0 HD12 ILE A 111 -0.567 0.622 1.885 1.00 0.00 H new ATOM 0 HD13 ILE A 111 -1.567 1.730 0.916 1.00 0.00 H new ATOM 805 N CYS A 112 -3.221 -2.275 4.216 1.00 0.00 N ATOM 806 CA CYS A 112 -2.724 -2.727 5.506 1.00 0.00 C ATOM 807 C CYS A 112 -1.512 -1.904 5.928 1.00 0.00 C ATOM 808 O CYS A 112 -1.018 -1.073 5.166 1.00 0.00 O ATOM 809 CB CYS A 112 -2.350 -4.207 5.437 1.00 0.00 C ATOM 810 SG CYS A 112 -1.165 -4.602 4.130 1.00 0.00 S ATOM 0 H CYS A 112 -2.946 -2.862 3.428 1.00 0.00 H new ATOM 0 HA CYS A 112 -3.513 -2.594 6.246 1.00 0.00 H new ATOM 0 HB2 CYS A 112 -1.933 -4.511 6.397 1.00 0.00 H new ATOM 0 HB3 CYS A 112 -3.255 -4.794 5.283 1.00 0.00 H new ATOM 0 HG CYS A 112 -1.791 -4.718 2.997 1.00 0.00 H new ATOM 815 N ASP A 113 -1.047 -2.130 7.149 1.00 0.00 N ATOM 816 CA ASP A 113 0.116 -1.420 7.666 1.00 0.00 C ATOM 817 C ASP A 113 1.397 -1.938 7.012 1.00 0.00 C ATOM 818 O ASP A 113 2.404 -1.233 6.944 1.00 0.00 O ATOM 819 CB ASP A 113 0.197 -1.587 9.186 1.00 0.00 C ATOM 820 CG ASP A 113 1.268 -0.716 9.814 1.00 0.00 C ATOM 821 OD1 ASP A 113 2.064 -0.115 9.063 1.00 0.00 O ATOM 822 OD2 ASP A 113 1.310 -0.634 11.060 1.00 0.00 O ATOM 0 H ASP A 113 -1.457 -2.799 7.800 1.00 0.00 H new ATOM 0 HA ASP A 113 0.011 -0.361 7.428 1.00 0.00 H new ATOM 0 HB2 ASP A 113 -0.769 -1.342 9.626 1.00 0.00 H new ATOM 0 HB3 ASP A 113 0.399 -2.632 9.422 1.00 0.00 H new ATOM 827 N TYR A 114 1.340 -3.171 6.514 1.00 0.00 N ATOM 828 CA TYR A 114 2.488 -3.802 5.874 1.00 0.00 C ATOM 829 C TYR A 114 2.917 -3.035 4.628 1.00 0.00 C ATOM 830 O TYR A 114 4.035 -2.527 4.555 1.00 0.00 O ATOM 831 CB TYR A 114 2.144 -5.249 5.508 1.00 0.00 C ATOM 832 CG TYR A 114 3.211 -5.964 4.709 1.00 0.00 C ATOM 833 CD1 TYR A 114 4.421 -6.322 5.292 1.00 0.00 C ATOM 834 CD2 TYR A 114 3.003 -6.291 3.376 1.00 0.00 C ATOM 835 CE1 TYR A 114 5.392 -6.986 4.567 1.00 0.00 C ATOM 836 CE2 TYR A 114 3.970 -6.953 2.644 1.00 0.00 C ATOM 837 CZ TYR A 114 5.162 -7.299 3.244 1.00 0.00 C ATOM 838 OH TYR A 114 6.126 -7.963 2.520 1.00 0.00 O ATOM 0 H TYR A 114 0.504 -3.755 6.543 1.00 0.00 H new ATOM 0 HA TYR A 114 3.321 -3.792 6.577 1.00 0.00 H new ATOM 0 HB2 TYR A 114 1.959 -5.808 6.425 1.00 0.00 H new ATOM 0 HB3 TYR A 114 1.215 -5.255 4.938 1.00 0.00 H new ATOM 0 HD1 TYR A 114 4.605 -6.077 6.328 1.00 0.00 H new ATOM 0 HD2 TYR A 114 2.070 -6.023 2.903 1.00 0.00 H new ATOM 0 HE1 TYR A 114 6.327 -7.259 5.034 1.00 0.00 H new ATOM 0 HE2 TYR A 114 3.793 -7.198 1.607 1.00 0.00 H new ATOM 0 HH TYR A 114 5.806 -8.108 1.605 1.00 0.00 H new ATOM 848 N HIS A 115 2.017 -2.946 3.655 1.00 0.00 N ATOM 849 CA HIS A 115 2.312 -2.247 2.411 1.00 0.00 C ATOM 850 C HIS A 115 2.579 -0.765 2.654 1.00 0.00 C ATOM 851 O HIS A 115 3.326 -0.134 1.905 1.00 0.00 O ATOM 852 CB HIS A 115 1.166 -2.423 1.413 1.00 0.00 C ATOM 853 CG HIS A 115 1.135 -3.781 0.779 1.00 0.00 C ATOM 854 ND1 HIS A 115 -0.047 -4.449 0.573 1.00 0.00 N ATOM 855 CD2 HIS A 115 2.159 -4.543 0.324 1.00 0.00 C ATOM 856 CE1 HIS A 115 0.280 -5.594 0.001 1.00 0.00 C ATOM 857 NE2 HIS A 115 1.606 -5.696 -0.171 1.00 0.00 N ATOM 0 H HIS A 115 1.081 -3.348 3.704 1.00 0.00 H new ATOM 0 HA HIS A 115 3.217 -2.686 1.991 1.00 0.00 H new ATOM 0 HB2 HIS A 115 0.219 -2.246 1.923 1.00 0.00 H new ATOM 0 HB3 HIS A 115 1.254 -1.667 0.633 1.00 0.00 H new ATOM 0 HD1 HIS A 115 -0.985 -4.127 0.812 1.00 0.00 H new ATOM 0 HD2 HIS A 115 3.209 -4.291 0.347 1.00 0.00 H new ATOM 0 HE1 HIS A 115 -0.431 -6.352 -0.291 1.00 0.00 H new ATOM 865 N LYS A 116 1.975 -0.205 3.699 1.00 0.00 N ATOM 866 CA LYS A 116 2.175 1.205 4.012 1.00 0.00 C ATOM 867 C LYS A 116 3.618 1.458 4.427 1.00 0.00 C ATOM 868 O LYS A 116 4.300 2.304 3.853 1.00 0.00 O ATOM 869 CB LYS A 116 1.237 1.661 5.133 1.00 0.00 C ATOM 870 CG LYS A 116 1.247 3.168 5.346 1.00 0.00 C ATOM 871 CD LYS A 116 0.562 3.564 6.646 1.00 0.00 C ATOM 872 CE LYS A 116 1.489 3.410 7.842 1.00 0.00 C ATOM 873 NZ LYS A 116 2.752 4.183 7.672 1.00 0.00 N ATOM 0 H LYS A 116 1.351 -0.700 4.336 1.00 0.00 H new ATOM 0 HA LYS A 116 1.950 1.778 3.112 1.00 0.00 H new ATOM 0 HB2 LYS A 116 0.221 1.340 4.902 1.00 0.00 H new ATOM 0 HB3 LYS A 116 1.524 1.167 6.061 1.00 0.00 H new ATOM 0 HG2 LYS A 116 2.276 3.526 5.355 1.00 0.00 H new ATOM 0 HG3 LYS A 116 0.747 3.656 4.509 1.00 0.00 H new ATOM 0 HD2 LYS A 116 0.224 4.598 6.579 1.00 0.00 H new ATOM 0 HD3 LYS A 116 -0.325 2.948 6.792 1.00 0.00 H new ATOM 0 HE2 LYS A 116 0.977 3.746 8.744 1.00 0.00 H new ATOM 0 HE3 LYS A 116 1.726 2.356 7.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 116 2.968 4.692 8.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 116 3.531 3.531 7.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 116 2.639 4.866 6.896 1.00 0.00 H new ATOM 887 N ASN A 117 4.080 0.703 5.416 1.00 0.00 N ATOM 888 CA ASN A 117 5.443 0.841 5.920 1.00 0.00 C ATOM 889 C ASN A 117 6.463 0.429 4.865 1.00 0.00 C ATOM 890 O ASN A 117 7.572 0.961 4.817 1.00 0.00 O ATOM 891 CB ASN A 117 5.620 -0.012 7.179 1.00 0.00 C ATOM 892 CG ASN A 117 7.045 -0.002 7.696 1.00 0.00 C ATOM 893 OD1 ASN A 117 7.429 0.873 8.473 1.00 0.00 O ATOM 894 ND2 ASN A 117 7.836 -0.980 7.271 1.00 0.00 N ATOM 0 H ASN A 117 3.529 -0.014 5.887 1.00 0.00 H new ATOM 0 HA ASN A 117 5.612 1.890 6.165 1.00 0.00 H new ATOM 0 HB2 ASN A 117 4.952 0.355 7.959 1.00 0.00 H new ATOM 0 HB3 ASN A 117 5.323 -1.038 6.962 1.00 0.00 H new ATOM 0 HD21 ASN A 117 8.804 -1.027 7.588 1.00 0.00 H new ATOM 0 HD22 ASN A 117 7.475 -1.684 6.627 1.00 0.00 H new ATOM 901 N LEU A 118 6.076 -0.514 4.018 1.00 0.00 N ATOM 902 CA LEU A 118 6.956 -1.017 2.972 1.00 0.00 C ATOM 903 C LEU A 118 7.176 0.018 1.869 1.00 0.00 C ATOM 904 O LEU A 118 8.310 0.335 1.524 1.00 0.00 O ATOM 905 CB LEU A 118 6.365 -2.299 2.374 1.00 0.00 C ATOM 906 CG LEU A 118 7.319 -3.130 1.512 1.00 0.00 C ATOM 907 CD1 LEU A 118 6.724 -4.503 1.236 1.00 0.00 C ATOM 908 CD2 LEU A 118 7.628 -2.415 0.205 1.00 0.00 C ATOM 0 H LEU A 118 5.153 -0.948 4.035 1.00 0.00 H new ATOM 0 HA LEU A 118 7.925 -1.230 3.423 1.00 0.00 H new ATOM 0 HB2 LEU A 118 6.003 -2.925 3.189 1.00 0.00 H new ATOM 0 HB3 LEU A 118 5.499 -2.030 1.769 1.00 0.00 H new ATOM 0 HG LEU A 118 8.252 -3.257 2.061 1.00 0.00 H new ATOM 0 HD11 LEU A 118 7.414 -5.082 0.622 1.00 0.00 H new ATOM 0 HD12 LEU A 118 6.554 -5.022 2.179 1.00 0.00 H new ATOM 0 HD13 LEU A 118 5.777 -4.390 0.709 1.00 0.00 H new ATOM 0 HD21 LEU A 118 8.308 -3.024 -0.391 1.00 0.00 H new ATOM 0 HD22 LEU A 118 6.703 -2.255 -0.349 1.00 0.00 H new ATOM 0 HD23 LEU A 118 8.095 -1.453 0.418 1.00 0.00 H new ATOM 920 N ILE A 119 6.085 0.552 1.334 1.00 0.00 N ATOM 921 CA ILE A 119 6.157 1.521 0.242 1.00 0.00 C ATOM 922 C ILE A 119 6.567 2.923 0.702 1.00 0.00 C ATOM 923 O ILE A 119 7.380 3.578 0.051 1.00 0.00 O ATOM 924 CB ILE A 119 4.803 1.602 -0.492 1.00 0.00 C ATOM 925 CG1 ILE A 119 4.430 0.226 -1.044 1.00 0.00 C ATOM 926 CG2 ILE A 119 4.850 2.633 -1.613 1.00 0.00 C ATOM 927 CD1 ILE A 119 3.050 0.171 -1.658 1.00 0.00 C ATOM 0 H ILE A 119 5.137 0.331 1.638 1.00 0.00 H new ATOM 0 HA ILE A 119 6.935 1.161 -0.432 1.00 0.00 H new ATOM 0 HB ILE A 119 4.041 1.918 0.220 1.00 0.00 H new ATOM 0 HG12 ILE A 119 5.164 -0.065 -1.795 1.00 0.00 H new ATOM 0 HG13 ILE A 119 4.489 -0.507 -0.239 1.00 0.00 H new ATOM 0 HG21 ILE A 119 3.883 2.670 -2.114 1.00 0.00 H new ATOM 0 HG22 ILE A 119 5.080 3.613 -1.196 1.00 0.00 H new ATOM 0 HG23 ILE A 119 5.621 2.354 -2.332 1.00 0.00 H new ATOM 0 HD11 ILE A 119 2.856 -0.836 -2.028 1.00 0.00 H new ATOM 0 HD12 ILE A 119 2.306 0.431 -0.905 1.00 0.00 H new ATOM 0 HD13 ILE A 119 2.991 0.879 -2.485 1.00 0.00 H new ATOM 939 N GLN A 120 6.010 3.379 1.813 1.00 0.00 N ATOM 940 CA GLN A 120 6.308 4.719 2.321 1.00 0.00 C ATOM 941 C GLN A 120 7.760 4.889 2.759 1.00 0.00 C ATOM 942 O GLN A 120 8.322 5.976 2.630 1.00 0.00 O ATOM 943 CB GLN A 120 5.410 5.054 3.515 1.00 0.00 C ATOM 944 CG GLN A 120 4.022 5.526 3.140 1.00 0.00 C ATOM 945 CD GLN A 120 3.616 6.792 3.875 1.00 0.00 C ATOM 946 OE1 GLN A 120 2.476 6.925 4.320 1.00 0.00 O ATOM 947 NE2 GLN A 120 4.537 7.745 3.982 1.00 0.00 N ATOM 0 H GLN A 120 5.351 2.847 2.382 1.00 0.00 H new ATOM 0 HA GLN A 120 6.121 5.397 1.488 1.00 0.00 H new ATOM 0 HB2 GLN A 120 5.322 4.170 4.147 1.00 0.00 H new ATOM 0 HB3 GLN A 120 5.894 5.826 4.113 1.00 0.00 H new ATOM 0 HG2 GLN A 120 3.981 5.705 2.066 1.00 0.00 H new ATOM 0 HG3 GLN A 120 3.303 4.737 3.359 1.00 0.00 H new ATOM 0 HE21 GLN A 120 5.471 7.597 3.600 1.00 0.00 H new ATOM 0 HE22 GLN A 120 4.309 8.624 4.446 1.00 0.00 H new ATOM 956 N SER A 121 8.372 3.825 3.267 1.00 0.00 N ATOM 957 CA SER A 121 9.720 3.914 3.792 1.00 0.00 C ATOM 958 C SER A 121 10.812 3.311 2.901 1.00 0.00 C ATOM 959 O SER A 121 11.787 2.764 3.416 1.00 0.00 O ATOM 960 CB SER A 121 9.731 3.233 5.149 1.00 0.00 C ATOM 961 OG SER A 121 8.916 3.934 6.074 1.00 0.00 O ATOM 0 H SER A 121 7.954 2.896 3.324 1.00 0.00 H new ATOM 0 HA SER A 121 9.967 4.974 3.850 1.00 0.00 H new ATOM 0 HB2 SER A 121 9.375 2.208 5.049 1.00 0.00 H new ATOM 0 HB3 SER A 121 10.753 3.180 5.526 1.00 0.00 H new ATOM 0 HG SER A 121 8.937 3.477 6.940 1.00 0.00 H new