USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 448 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 46 THR OG1 : rot 86:sc= 0.524 USER MOD Set 1.2: A 50 THR OG1 : rot 91:sc= 0.592 USER MOD Set 2.1: A 37 ASN :FLIP amide:sc= -1.05! C(o=-6.1!,f=-3.2!) USER MOD Set 2.2: A 57 ASN :FLIP amide:sc= -2.12 F(o=-5.6!,f=-3.2) USER MOD Set 3.1: A 16 SER OG : rot 155:sc= -0.417 USER MOD Set 3.2: A 28 MET CE :methyl -130:sc= -0.104 (180deg=-1.96) USER MOD Set 4.1: A 8 LYS NZ :NH3+ -119:sc= -1.17! (180deg=-1.35!) USER MOD Set 4.2: A 10 TYR OH : rot 9:sc= -1.89! USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.311 USER MOD Single : A 13 GLN :FLIP amide:sc= -0.121 F(o=-0.74,f=-0.12) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= 1.25 K(o=1.2,f=-5!) USER MOD Single : A 22 LYS NZ :NH3+ 161:sc= -0.0187 (180deg=-0.373) USER MOD Single : A 25 LYS NZ :NH3+ -141:sc= -0.142 (180deg=-1.09) USER MOD Single : A 26 MET CE :methyl 180:sc=-0.00254 (180deg=-0.00254) USER MOD Single : A 30 ASN :FLIP amide:sc= -15! C(o=-22!,f=-15!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.198) USER MOD Single : A 35 SER OG : rot 100:sc= -1.47 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 MET CE :methyl -155:sc= -1.28 (180deg=-2.74) USER MOD Single : A 51 LYS NZ :NH3+ -149:sc= -0.745 (180deg=-2.06) USER MOD Single : A 54 MET CE :methyl 154:sc= -0.606 (180deg=-1.91) USER MOD Single : A 55 LYS NZ :NH3+ -160:sc= -1.1 (180deg=-1.7) USER MOD ----------------------------------------------------------------- ATOM 104 N LYS A 8 -5.232 4.036 -4.214 1.00 0.00 N ATOM 105 CA LYS A 8 -5.718 2.657 -4.121 1.00 0.00 C ATOM 106 C LYS A 8 -5.960 2.283 -2.662 1.00 0.00 C ATOM 107 O LYS A 8 -5.320 2.826 -1.760 1.00 0.00 O ATOM 108 CB LYS A 8 -4.685 1.703 -4.739 1.00 0.00 C ATOM 109 CG LYS A 8 -5.344 0.357 -5.096 1.00 0.00 C ATOM 110 CD LYS A 8 -5.987 0.430 -6.489 1.00 0.00 C ATOM 111 CE LYS A 8 -6.522 -0.951 -6.874 1.00 0.00 C ATOM 112 NZ LYS A 8 -7.540 -1.385 -5.878 1.00 0.00 N ATOM 0 HA LYS A 8 -6.658 2.574 -4.666 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.254 2.153 -5.633 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.866 1.540 -4.038 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.598 -0.438 -5.074 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.100 0.106 -4.352 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -6.797 1.159 -6.490 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.254 0.766 -7.223 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.964 -0.917 -7.870 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.705 -1.671 -6.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.223 -2.261 -5.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.664 -0.642 -5.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -8.446 -1.556 -6.359 1.00 0.00 H new ATOM 126 N THR A 9 -6.892 1.359 -2.430 1.00 0.00 N ATOM 127 CA THR A 9 -7.209 0.933 -1.069 1.00 0.00 C ATOM 128 C THR A 9 -7.775 -0.484 -1.048 1.00 0.00 C ATOM 129 O THR A 9 -8.501 -0.889 -1.957 1.00 0.00 O ATOM 130 CB THR A 9 -8.228 1.895 -0.451 1.00 0.00 C ATOM 131 OG1 THR A 9 -7.756 3.229 -0.579 1.00 0.00 O ATOM 132 CG2 THR A 9 -8.418 1.558 1.028 1.00 0.00 C ATOM 0 H THR A 9 -7.435 0.896 -3.159 1.00 0.00 H new ATOM 0 HA THR A 9 -6.286 0.943 -0.489 1.00 0.00 H new ATOM 0 HB THR A 9 -9.182 1.796 -0.969 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.408 3.846 -0.185 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.143 2.243 1.467 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.781 0.535 1.124 1.00 0.00 H new ATOM 0 HG23 THR A 9 -7.465 1.656 1.549 1.00 0.00 H new ATOM 140 N TYR A 10 -7.445 -1.228 0.008 1.00 0.00 N ATOM 141 CA TYR A 10 -7.927 -2.601 0.171 1.00 0.00 C ATOM 142 C TYR A 10 -8.248 -2.864 1.641 1.00 0.00 C ATOM 143 O TYR A 10 -7.356 -3.148 2.440 1.00 0.00 O ATOM 144 CB TYR A 10 -6.867 -3.602 -0.309 1.00 0.00 C ATOM 145 CG TYR A 10 -6.802 -3.609 -1.822 1.00 0.00 C ATOM 146 CD1 TYR A 10 -7.913 -4.027 -2.568 1.00 0.00 C ATOM 147 CD2 TYR A 10 -5.634 -3.197 -2.484 1.00 0.00 C ATOM 148 CE1 TYR A 10 -7.858 -4.034 -3.966 1.00 0.00 C ATOM 149 CE2 TYR A 10 -5.582 -3.204 -3.882 1.00 0.00 C ATOM 150 CZ TYR A 10 -6.693 -3.622 -4.622 1.00 0.00 C ATOM 151 OH TYR A 10 -6.640 -3.630 -6.002 1.00 0.00 O ATOM 0 H TYR A 10 -6.844 -0.902 0.765 1.00 0.00 H new ATOM 0 HA TYR A 10 -8.829 -2.727 -0.428 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.893 -3.337 0.103 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -7.107 -4.600 0.057 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.813 -4.344 -2.062 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.775 -2.875 -1.914 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.715 -4.357 -4.539 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.684 -2.886 -4.390 1.00 0.00 H new ATOM 0 HH TYR A 10 -7.533 -3.810 -6.363 1.00 0.00 H new ATOM 161 N ASP A 11 -9.527 -2.758 1.990 1.00 0.00 N ATOM 162 CA ASP A 11 -9.956 -2.972 3.366 1.00 0.00 C ATOM 163 C ASP A 11 -9.595 -4.377 3.844 1.00 0.00 C ATOM 164 O ASP A 11 -10.321 -5.335 3.589 1.00 0.00 O ATOM 165 CB ASP A 11 -11.466 -2.772 3.474 1.00 0.00 C ATOM 166 CG ASP A 11 -11.812 -1.301 3.271 1.00 0.00 C ATOM 167 OD1 ASP A 11 -11.516 -0.783 2.206 1.00 0.00 O ATOM 168 OD2 ASP A 11 -12.368 -0.712 4.184 1.00 0.00 O ATOM 0 H ASP A 11 -10.280 -2.526 1.342 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.440 -2.249 3.998 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -11.976 -3.381 2.727 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -11.817 -3.105 4.451 1.00 0.00 H new ATOM 173 N LEU A 12 -8.473 -4.481 4.548 1.00 0.00 N ATOM 174 CA LEU A 12 -8.011 -5.765 5.074 1.00 0.00 C ATOM 175 C LEU A 12 -8.868 -6.174 6.276 1.00 0.00 C ATOM 176 O LEU A 12 -9.516 -5.336 6.904 1.00 0.00 O ATOM 177 CB LEU A 12 -6.518 -5.638 5.483 1.00 0.00 C ATOM 178 CG LEU A 12 -5.585 -6.460 4.551 1.00 0.00 C ATOM 179 CD1 LEU A 12 -5.904 -6.197 3.064 1.00 0.00 C ATOM 180 CD2 LEU A 12 -4.106 -6.094 4.841 1.00 0.00 C ATOM 0 H LEU A 12 -7.865 -3.692 4.769 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.106 -6.535 4.309 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.223 -4.589 5.457 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.394 -5.978 6.511 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.751 -7.519 4.751 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.234 -6.787 2.438 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.936 -6.480 2.858 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.767 -5.138 2.844 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.453 -6.671 4.186 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.952 -5.030 4.660 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.872 -6.323 5.881 1.00 0.00 H new ATOM 192 N GLN A 13 -8.866 -7.467 6.581 1.00 0.00 N ATOM 193 CA GLN A 13 -9.646 -7.980 7.702 1.00 0.00 C ATOM 194 C GLN A 13 -8.935 -7.715 9.025 1.00 0.00 C ATOM 195 O GLN A 13 -9.533 -7.839 10.094 1.00 0.00 O ATOM 196 CB GLN A 13 -9.873 -9.484 7.535 1.00 0.00 C ATOM 197 CG GLN A 13 -10.882 -9.727 6.411 1.00 0.00 C ATOM 198 CD GLN A 13 -11.056 -11.224 6.180 1.00 0.00 C ATOM 199 OE1 GLN A 13 -10.947 -12.047 7.187 1.00 0.00 O flip ATOM 200 NE2 GLN A 13 -11.295 -11.655 5.052 1.00 0.00 N flip ATOM 0 H GLN A 13 -8.337 -8.175 6.072 1.00 0.00 H new ATOM 0 HA GLN A 13 -10.606 -7.465 7.713 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -8.931 -9.981 7.306 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -10.241 -9.913 8.467 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -11.841 -9.277 6.668 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -10.540 -9.247 5.494 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -11.380 -11.010 4.267 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -11.408 -12.658 4.903 1.00 0.00 H new ATOM 209 N ASP A 14 -7.656 -7.353 8.949 1.00 0.00 N ATOM 210 CA ASP A 14 -6.879 -7.076 10.156 1.00 0.00 C ATOM 211 C ASP A 14 -7.104 -5.640 10.620 1.00 0.00 C ATOM 212 O ASP A 14 -6.393 -5.141 11.493 1.00 0.00 O ATOM 213 CB ASP A 14 -5.391 -7.303 9.884 1.00 0.00 C ATOM 214 CG ASP A 14 -4.957 -6.508 8.659 1.00 0.00 C ATOM 215 OD1 ASP A 14 -5.380 -5.372 8.537 1.00 0.00 O ATOM 216 OD2 ASP A 14 -4.208 -7.046 7.862 1.00 0.00 O ATOM 0 H ASP A 14 -7.140 -7.245 8.076 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.209 -7.754 10.942 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -4.804 -7.000 10.751 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.200 -8.364 9.725 1.00 0.00 H new ATOM 221 N GLY A 15 -8.100 -4.982 10.033 1.00 0.00 N ATOM 222 CA GLY A 15 -8.418 -3.604 10.395 1.00 0.00 C ATOM 223 C GLY A 15 -7.544 -2.616 9.628 1.00 0.00 C ATOM 224 O GLY A 15 -7.822 -1.416 9.608 1.00 0.00 O ATOM 0 H GLY A 15 -8.698 -5.378 9.308 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.469 -3.403 10.185 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.275 -3.464 11.467 1.00 0.00 H new ATOM 228 N SER A 16 -6.488 -3.124 8.997 1.00 0.00 N ATOM 229 CA SER A 16 -5.581 -2.274 8.230 1.00 0.00 C ATOM 230 C SER A 16 -6.082 -2.111 6.799 1.00 0.00 C ATOM 231 O SER A 16 -7.118 -2.661 6.427 1.00 0.00 O ATOM 232 CB SER A 16 -4.178 -2.885 8.217 1.00 0.00 C ATOM 233 OG SER A 16 -3.231 -1.877 7.885 1.00 0.00 O ATOM 0 H SER A 16 -6.240 -4.113 9.001 1.00 0.00 H new ATOM 0 HA SER A 16 -5.544 -1.293 8.703 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.945 -3.312 9.193 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.130 -3.699 7.493 1.00 0.00 H new ATOM 0 HG SER A 16 -2.354 -2.119 8.249 1.00 0.00 H new ATOM 239 N LYS A 17 -5.336 -1.352 5.998 1.00 0.00 N ATOM 240 CA LYS A 17 -5.702 -1.119 4.602 1.00 0.00 C ATOM 241 C LYS A 17 -4.448 -0.966 3.756 1.00 0.00 C ATOM 242 O LYS A 17 -3.563 -0.172 4.079 1.00 0.00 O ATOM 243 CB LYS A 17 -6.557 0.145 4.474 1.00 0.00 C ATOM 244 CG LYS A 17 -7.615 0.165 5.580 1.00 0.00 C ATOM 245 CD LYS A 17 -8.552 1.374 5.396 1.00 0.00 C ATOM 246 CE LYS A 17 -9.666 1.038 4.397 1.00 0.00 C ATOM 247 NZ LYS A 17 -10.644 2.162 4.350 1.00 0.00 N ATOM 0 H LYS A 17 -4.476 -0.889 6.291 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.279 -1.975 4.251 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.926 1.031 4.544 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -7.038 0.173 3.496 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -8.193 -0.759 5.558 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.131 0.215 6.556 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -8.987 1.655 6.355 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.983 2.233 5.041 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -9.243 0.868 3.407 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -10.168 0.116 4.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -11.400 1.936 3.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -11.056 2.304 5.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -10.159 3.032 4.050 1.00 0.00 H new ATOM 261 N VAL A 18 -4.375 -1.725 2.670 1.00 0.00 N ATOM 262 CA VAL A 18 -3.217 -1.655 1.785 1.00 0.00 C ATOM 263 C VAL A 18 -3.354 -0.463 0.840 1.00 0.00 C ATOM 264 O VAL A 18 -4.457 0.007 0.575 1.00 0.00 O ATOM 265 CB VAL A 18 -3.067 -2.954 0.955 1.00 0.00 C ATOM 266 CG1 VAL A 18 -1.590 -3.203 0.630 1.00 0.00 C ATOM 267 CG2 VAL A 18 -3.616 -4.152 1.731 1.00 0.00 C ATOM 0 H VAL A 18 -5.094 -2.389 2.382 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.328 -1.535 2.404 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.632 -2.835 0.030 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.495 -4.119 0.046 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.197 -2.364 0.055 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.025 -3.304 1.557 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.502 -5.056 1.133 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.066 -4.264 2.665 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.672 -3.991 1.949 1.00 0.00 H new ATOM 277 N HIS A 19 -2.224 0.002 0.328 1.00 0.00 N ATOM 278 CA HIS A 19 -2.199 1.124 -0.607 1.00 0.00 C ATOM 279 C HIS A 19 -1.122 0.850 -1.651 1.00 0.00 C ATOM 280 O HIS A 19 0.058 0.735 -1.316 1.00 0.00 O ATOM 281 CB HIS A 19 -1.927 2.432 0.176 1.00 0.00 C ATOM 282 CG HIS A 19 -1.074 3.391 -0.618 1.00 0.00 C ATOM 283 ND1 HIS A 19 -1.595 4.191 -1.623 1.00 0.00 N ATOM 284 CD2 HIS A 19 0.265 3.682 -0.560 1.00 0.00 C ATOM 285 CE1 HIS A 19 -0.581 4.920 -2.126 1.00 0.00 C ATOM 286 NE2 HIS A 19 0.574 4.649 -1.514 1.00 0.00 N ATOM 0 H HIS A 19 -1.304 -0.382 0.545 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.156 1.238 -1.117 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.874 2.910 0.427 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -1.430 2.196 1.117 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.972 3.231 0.121 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -0.689 5.637 -2.927 1.00 0.00 H new ATOM 0 HE2 HIS A 19 1.487 5.062 -1.704 1.00 0.00 H new ATOM 295 N VAL A 20 -1.535 0.718 -2.911 1.00 0.00 N ATOM 296 CA VAL A 20 -0.597 0.421 -3.994 1.00 0.00 C ATOM 297 C VAL A 20 -0.351 1.652 -4.868 1.00 0.00 C ATOM 298 O VAL A 20 -1.260 2.442 -5.124 1.00 0.00 O ATOM 299 CB VAL A 20 -1.133 -0.776 -4.822 1.00 0.00 C ATOM 300 CG1 VAL A 20 -1.976 -1.693 -3.912 1.00 0.00 C ATOM 301 CG2 VAL A 20 -1.985 -0.290 -6.010 1.00 0.00 C ATOM 0 H VAL A 20 -2.507 0.811 -3.206 1.00 0.00 H new ATOM 0 HA VAL A 20 0.368 0.145 -3.568 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.283 -1.331 -5.219 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.353 -2.535 -4.493 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.357 -2.064 -3.095 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.815 -1.129 -3.504 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.348 -1.150 -6.573 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.833 0.285 -5.638 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.377 0.339 -6.660 1.00 0.00 H new ATOM 311 N PHE A 21 0.894 1.805 -5.310 1.00 0.00 N ATOM 312 CA PHE A 21 1.276 2.939 -6.145 1.00 0.00 C ATOM 313 C PHE A 21 0.969 2.663 -7.614 1.00 0.00 C ATOM 314 O PHE A 21 0.353 1.653 -7.951 1.00 0.00 O ATOM 315 CB PHE A 21 2.771 3.215 -5.982 1.00 0.00 C ATOM 316 CG PHE A 21 3.049 3.643 -4.561 1.00 0.00 C ATOM 317 CD1 PHE A 21 3.183 2.679 -3.554 1.00 0.00 C ATOM 318 CD2 PHE A 21 3.171 5.002 -4.250 1.00 0.00 C ATOM 319 CE1 PHE A 21 3.439 3.076 -2.236 1.00 0.00 C ATOM 320 CE2 PHE A 21 3.428 5.399 -2.933 1.00 0.00 C ATOM 321 CZ PHE A 21 3.562 4.435 -1.926 1.00 0.00 C ATOM 0 H PHE A 21 1.655 1.158 -5.104 1.00 0.00 H new ATOM 0 HA PHE A 21 0.700 3.808 -5.828 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.346 2.321 -6.223 1.00 0.00 H new ATOM 0 HB3 PHE A 21 3.086 3.994 -6.676 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.089 1.630 -3.794 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.067 5.745 -5.027 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.542 2.333 -1.459 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.523 6.448 -2.693 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.760 4.741 -0.909 1.00 0.00 H new ATOM 331 N LYS A 22 1.409 3.570 -8.483 1.00 0.00 N ATOM 332 CA LYS A 22 1.183 3.417 -9.914 1.00 0.00 C ATOM 333 C LYS A 22 2.075 2.317 -10.478 1.00 0.00 C ATOM 334 O LYS A 22 1.816 1.786 -11.559 1.00 0.00 O ATOM 335 CB LYS A 22 1.476 4.734 -10.634 1.00 0.00 C ATOM 336 CG LYS A 22 0.511 5.813 -10.138 1.00 0.00 C ATOM 337 CD LYS A 22 0.927 7.170 -10.708 1.00 0.00 C ATOM 338 CE LYS A 22 -0.004 8.259 -10.169 1.00 0.00 C ATOM 339 NZ LYS A 22 0.232 8.433 -8.706 1.00 0.00 N ATOM 0 H LYS A 22 1.921 4.413 -8.222 1.00 0.00 H new ATOM 0 HA LYS A 22 0.140 3.143 -10.072 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.506 5.040 -10.450 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.370 4.603 -11.711 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -0.507 5.574 -10.445 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.516 5.847 -9.049 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.959 7.390 -10.434 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.885 7.147 -11.797 1.00 0.00 H new ATOM 0 HE2 LYS A 22 0.176 9.198 -10.692 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.044 7.987 -10.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -0.140 9.355 -8.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.252 7.675 -8.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.253 8.390 -8.512 1.00 0.00 H new ATOM 353 N ASP A 23 3.124 1.975 -9.736 1.00 0.00 N ATOM 354 CA ASP A 23 4.046 0.934 -10.169 1.00 0.00 C ATOM 355 C ASP A 23 3.437 -0.442 -9.925 1.00 0.00 C ATOM 356 O ASP A 23 4.045 -1.468 -10.232 1.00 0.00 O ATOM 357 CB ASP A 23 5.367 1.053 -9.406 1.00 0.00 C ATOM 358 CG ASP A 23 6.009 2.408 -9.687 1.00 0.00 C ATOM 359 OD1 ASP A 23 5.980 2.830 -10.831 1.00 0.00 O ATOM 360 OD2 ASP A 23 6.521 3.004 -8.753 1.00 0.00 O ATOM 0 H ASP A 23 3.355 2.401 -8.838 1.00 0.00 H new ATOM 0 HA ASP A 23 4.235 1.057 -11.235 1.00 0.00 H new ATOM 0 HB2 ASP A 23 5.191 0.939 -8.336 1.00 0.00 H new ATOM 0 HB3 ASP A 23 6.043 0.252 -9.705 1.00 0.00 H new ATOM 365 N GLY A 24 2.227 -0.451 -9.372 1.00 0.00 N ATOM 366 CA GLY A 24 1.530 -1.700 -9.090 1.00 0.00 C ATOM 367 C GLY A 24 1.967 -2.285 -7.752 1.00 0.00 C ATOM 368 O GLY A 24 1.294 -3.155 -7.198 1.00 0.00 O ATOM 0 H GLY A 24 1.711 0.390 -9.112 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.454 -1.525 -9.079 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.728 -2.418 -9.886 1.00 0.00 H new ATOM 372 N LYS A 25 3.090 -1.801 -7.226 1.00 0.00 N ATOM 373 CA LYS A 25 3.578 -2.293 -5.944 1.00 0.00 C ATOM 374 C LYS A 25 2.580 -1.934 -4.852 1.00 0.00 C ATOM 375 O LYS A 25 1.949 -0.883 -4.909 1.00 0.00 O ATOM 376 CB LYS A 25 4.941 -1.654 -5.635 1.00 0.00 C ATOM 377 CG LYS A 25 6.031 -2.254 -6.548 1.00 0.00 C ATOM 378 CD LYS A 25 6.627 -3.514 -5.908 1.00 0.00 C ATOM 379 CE LYS A 25 7.532 -4.220 -6.920 1.00 0.00 C ATOM 380 NZ LYS A 25 6.734 -4.593 -8.123 1.00 0.00 N ATOM 0 H LYS A 25 3.669 -1.082 -7.660 1.00 0.00 H new ATOM 0 HA LYS A 25 3.691 -3.376 -5.986 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.887 -0.575 -5.782 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.200 -1.821 -4.589 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.606 -2.499 -7.521 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.817 -1.518 -6.719 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.197 -3.248 -5.018 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.829 -4.184 -5.587 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.356 -3.566 -7.205 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.972 -5.111 -6.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.034 -5.529 -8.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.725 -4.622 -7.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.886 -3.888 -8.872 1.00 0.00 H new ATOM 394 N MET A 26 2.440 -2.811 -3.861 1.00 0.00 N ATOM 395 CA MET A 26 1.501 -2.581 -2.763 1.00 0.00 C ATOM 396 C MET A 26 2.143 -1.735 -1.664 1.00 0.00 C ATOM 397 O MET A 26 3.287 -1.298 -1.786 1.00 0.00 O ATOM 398 CB MET A 26 1.039 -3.934 -2.180 1.00 0.00 C ATOM 399 CG MET A 26 -0.247 -4.390 -2.874 1.00 0.00 C ATOM 400 SD MET A 26 -0.490 -6.164 -2.595 1.00 0.00 S ATOM 401 CE MET A 26 -0.791 -6.648 -4.313 1.00 0.00 C ATOM 0 H MET A 26 2.962 -3.685 -3.794 1.00 0.00 H new ATOM 0 HA MET A 26 0.640 -2.039 -3.154 1.00 0.00 H new ATOM 0 HB2 MET A 26 1.820 -4.683 -2.314 1.00 0.00 H new ATOM 0 HB3 MET A 26 0.869 -3.839 -1.108 1.00 0.00 H new ATOM 0 HG2 MET A 26 -1.099 -3.831 -2.488 1.00 0.00 H new ATOM 0 HG3 MET A 26 -0.188 -4.184 -3.943 1.00 0.00 H new ATOM 0 HE1 MET A 26 -0.967 -7.723 -4.363 1.00 0.00 H new ATOM 0 HE2 MET A 26 -1.666 -6.119 -4.692 1.00 0.00 H new ATOM 0 HE3 MET A 26 0.078 -6.394 -4.920 1.00 0.00 H new ATOM 411 N GLY A 27 1.386 -1.516 -0.591 1.00 0.00 N ATOM 412 CA GLY A 27 1.877 -0.728 0.536 1.00 0.00 C ATOM 413 C GLY A 27 1.108 -1.069 1.808 1.00 0.00 C ATOM 414 O GLY A 27 -0.112 -0.924 1.865 1.00 0.00 O ATOM 0 H GLY A 27 0.436 -1.871 -0.479 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.940 -0.920 0.685 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.773 0.334 0.316 1.00 0.00 H new ATOM 418 N MET A 28 1.830 -1.532 2.825 1.00 0.00 N ATOM 419 CA MET A 28 1.211 -1.903 4.096 1.00 0.00 C ATOM 420 C MET A 28 1.234 -0.733 5.077 1.00 0.00 C ATOM 421 O MET A 28 2.164 -0.598 5.873 1.00 0.00 O ATOM 422 CB MET A 28 1.970 -3.092 4.696 1.00 0.00 C ATOM 423 CG MET A 28 1.115 -3.780 5.761 1.00 0.00 C ATOM 424 SD MET A 28 -0.315 -4.598 4.994 1.00 0.00 S ATOM 425 CE MET A 28 -1.416 -4.507 6.428 1.00 0.00 C ATOM 0 H MET A 28 2.842 -1.659 2.795 1.00 0.00 H new ATOM 0 HA MET A 28 0.171 -2.175 3.913 1.00 0.00 H new ATOM 0 HB2 MET A 28 2.227 -3.803 3.911 1.00 0.00 H new ATOM 0 HB3 MET A 28 2.907 -2.750 5.136 1.00 0.00 H new ATOM 0 HG2 MET A 28 1.715 -4.513 6.301 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.774 -3.047 6.492 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.846 -5.490 6.620 1.00 0.00 H new ATOM 0 HE2 MET A 28 -0.850 -4.182 7.301 1.00 0.00 H new ATOM 0 HE3 MET A 28 -2.216 -3.794 6.228 1.00 0.00 H new ATOM 435 N GLU A 29 0.202 0.111 5.021 1.00 0.00 N ATOM 436 CA GLU A 29 0.107 1.271 5.914 1.00 0.00 C ATOM 437 C GLU A 29 -0.955 1.030 6.986 1.00 0.00 C ATOM 438 O GLU A 29 -2.150 0.998 6.694 1.00 0.00 O ATOM 439 CB GLU A 29 -0.242 2.527 5.102 1.00 0.00 C ATOM 440 CG GLU A 29 -1.246 2.165 4.004 1.00 0.00 C ATOM 441 CD GLU A 29 -1.789 3.436 3.360 1.00 0.00 C ATOM 442 OE1 GLU A 29 -1.060 4.049 2.598 1.00 0.00 O ATOM 443 OE2 GLU A 29 -2.928 3.777 3.635 1.00 0.00 O ATOM 0 H GLU A 29 -0.577 0.015 4.370 1.00 0.00 H new ATOM 0 HA GLU A 29 1.070 1.418 6.403 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.663 3.290 5.756 1.00 0.00 H new ATOM 0 HB3 GLU A 29 0.660 2.949 4.659 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -0.765 1.541 3.250 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.065 1.582 4.425 1.00 0.00 H new ATOM 450 N ASN A 30 -0.510 0.861 8.228 1.00 0.00 N ATOM 451 CA ASN A 30 -1.433 0.623 9.331 1.00 0.00 C ATOM 452 C ASN A 30 -2.205 1.895 9.666 1.00 0.00 C ATOM 453 O ASN A 30 -1.665 2.999 9.596 1.00 0.00 O ATOM 454 CB ASN A 30 -0.663 0.145 10.563 1.00 0.00 C ATOM 455 CG ASN A 30 0.332 1.214 11.003 1.00 0.00 C ATOM 456 OD1 ASN A 30 -0.102 2.393 11.345 1.00 0.00 O flip ATOM 457 ND2 ASN A 30 1.538 0.966 11.034 1.00 0.00 N flip ATOM 0 H ASN A 30 0.475 0.884 8.493 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.142 -0.147 9.029 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -1.358 -0.073 11.374 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -0.137 -0.782 10.336 1.00 0.00 H new ATOM 0 HD21 ASN A 30 1.876 0.042 10.766 1.00 0.00 H new ATOM 0 HD22 ASN A 30 2.199 1.685 11.328 1.00 0.00 H new ATOM 464 N LYS A 31 -3.477 1.732 10.019 1.00 0.00 N ATOM 465 CA LYS A 31 -4.323 2.873 10.354 1.00 0.00 C ATOM 466 C LYS A 31 -3.801 3.607 11.588 1.00 0.00 C ATOM 467 O LYS A 31 -4.363 4.624 11.996 1.00 0.00 O ATOM 468 CB LYS A 31 -5.772 2.408 10.585 1.00 0.00 C ATOM 469 CG LYS A 31 -5.926 1.726 11.957 1.00 0.00 C ATOM 470 CD LYS A 31 -4.911 0.590 12.099 1.00 0.00 C ATOM 471 CE LYS A 31 -5.288 -0.282 13.298 1.00 0.00 C ATOM 472 NZ LYS A 31 -4.268 -1.354 13.474 1.00 0.00 N ATOM 0 H LYS A 31 -3.942 0.826 10.080 1.00 0.00 H new ATOM 0 HA LYS A 31 -4.300 3.568 9.515 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.445 3.263 10.523 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -6.064 1.715 9.796 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -5.779 2.456 12.753 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -6.938 1.335 12.066 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -4.892 -0.011 11.190 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.909 0.998 12.233 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.349 0.328 14.199 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -6.273 -0.724 13.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -4.524 -1.947 14.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.231 -1.942 12.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.336 -0.923 13.639 1.00 0.00 H new ATOM 486 N PHE A 32 -2.732 3.087 12.184 1.00 0.00 N ATOM 487 CA PHE A 32 -2.160 3.706 13.376 1.00 0.00 C ATOM 488 C PHE A 32 -1.274 4.891 12.994 1.00 0.00 C ATOM 489 O PHE A 32 -0.473 5.364 13.801 1.00 0.00 O ATOM 490 CB PHE A 32 -1.341 2.669 14.160 1.00 0.00 C ATOM 491 CG PHE A 32 -1.220 3.094 15.609 1.00 0.00 C ATOM 492 CD1 PHE A 32 -2.334 3.012 16.451 1.00 0.00 C ATOM 493 CD2 PHE A 32 0.000 3.572 16.105 1.00 0.00 C ATOM 494 CE1 PHE A 32 -2.229 3.404 17.791 1.00 0.00 C ATOM 495 CE2 PHE A 32 0.106 3.964 17.444 1.00 0.00 C ATOM 496 CZ PHE A 32 -1.009 3.880 18.288 1.00 0.00 C ATOM 0 H PHE A 32 -2.248 2.247 11.866 1.00 0.00 H new ATOM 0 HA PHE A 32 -2.973 4.071 14.003 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -1.820 1.692 14.098 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.350 2.567 13.718 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -3.275 2.646 16.067 1.00 0.00 H new ATOM 0 HD2 PHE A 32 0.859 3.638 15.454 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -3.089 3.339 18.441 1.00 0.00 H new ATOM 0 HE2 PHE A 32 1.047 4.331 17.827 1.00 0.00 H new ATOM 0 HZ PHE A 32 -0.928 4.182 19.322 1.00 0.00 H new ATOM 506 N GLY A 33 -1.426 5.366 11.762 1.00 0.00 N ATOM 507 CA GLY A 33 -0.636 6.498 11.287 1.00 0.00 C ATOM 508 C GLY A 33 0.824 6.100 11.097 1.00 0.00 C ATOM 509 O GLY A 33 1.712 6.950 11.064 1.00 0.00 O ATOM 0 H GLY A 33 -2.083 4.989 11.079 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.044 6.861 10.344 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.704 7.319 12.001 1.00 0.00 H new ATOM 513 N LYS A 34 1.061 4.796 10.973 1.00 0.00 N ATOM 514 CA LYS A 34 2.415 4.273 10.784 1.00 0.00 C ATOM 515 C LYS A 34 2.412 3.146 9.756 1.00 0.00 C ATOM 516 O LYS A 34 1.370 2.809 9.196 1.00 0.00 O ATOM 517 CB LYS A 34 2.961 3.749 12.113 1.00 0.00 C ATOM 518 CG LYS A 34 3.149 4.916 13.084 1.00 0.00 C ATOM 519 CD LYS A 34 3.751 4.401 14.393 1.00 0.00 C ATOM 520 CE LYS A 34 3.682 5.500 15.455 1.00 0.00 C ATOM 521 NZ LYS A 34 4.513 6.660 15.023 1.00 0.00 N ATOM 0 H LYS A 34 0.334 4.081 11.000 1.00 0.00 H new ATOM 0 HA LYS A 34 3.051 5.081 10.422 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.274 3.017 12.537 1.00 0.00 H new ATOM 0 HB3 LYS A 34 3.911 3.239 11.952 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.802 5.668 12.642 1.00 0.00 H new ATOM 0 HG3 LYS A 34 2.191 5.399 13.277 1.00 0.00 H new ATOM 0 HD2 LYS A 34 3.209 3.518 14.732 1.00 0.00 H new ATOM 0 HD3 LYS A 34 4.786 4.098 14.235 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.649 5.814 15.602 1.00 0.00 H new ATOM 0 HE3 LYS A 34 4.039 5.119 16.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 4.648 7.308 15.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.439 6.320 14.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 4.033 7.162 14.249 1.00 0.00 H new ATOM 535 N SER A 35 3.588 2.568 9.510 1.00 0.00 N ATOM 536 CA SER A 35 3.720 1.474 8.545 1.00 0.00 C ATOM 537 C SER A 35 3.940 0.146 9.265 1.00 0.00 C ATOM 538 O SER A 35 4.177 0.116 10.472 1.00 0.00 O ATOM 539 CB SER A 35 4.903 1.747 7.616 1.00 0.00 C ATOM 540 OG SER A 35 4.836 0.869 6.500 1.00 0.00 O ATOM 0 H SER A 35 4.461 2.837 9.964 1.00 0.00 H new ATOM 0 HA SER A 35 2.800 1.412 7.964 1.00 0.00 H new ATOM 0 HB2 SER A 35 4.884 2.784 7.279 1.00 0.00 H new ATOM 0 HB3 SER A 35 5.841 1.603 8.151 1.00 0.00 H new ATOM 0 HG SER A 35 4.456 1.345 5.732 1.00 0.00 H new ATOM 546 N MET A 36 3.864 -0.949 8.511 1.00 0.00 N ATOM 547 CA MET A 36 4.058 -2.286 9.075 1.00 0.00 C ATOM 548 C MET A 36 4.803 -3.169 8.078 1.00 0.00 C ATOM 549 O MET A 36 4.279 -3.503 7.015 1.00 0.00 O ATOM 550 CB MET A 36 2.700 -2.914 9.414 1.00 0.00 C ATOM 551 CG MET A 36 2.178 -2.339 10.734 1.00 0.00 C ATOM 552 SD MET A 36 3.184 -2.961 12.104 1.00 0.00 S ATOM 553 CE MET A 36 2.239 -2.196 13.445 1.00 0.00 C ATOM 0 H MET A 36 3.670 -0.938 7.510 1.00 0.00 H new ATOM 0 HA MET A 36 4.649 -2.203 9.987 1.00 0.00 H new ATOM 0 HB2 MET A 36 1.987 -2.716 8.613 1.00 0.00 H new ATOM 0 HB3 MET A 36 2.799 -3.997 9.492 1.00 0.00 H new ATOM 0 HG2 MET A 36 2.214 -1.250 10.708 1.00 0.00 H new ATOM 0 HG3 MET A 36 1.135 -2.620 10.878 1.00 0.00 H new ATOM 0 HE1 MET A 36 2.692 -2.453 14.402 1.00 0.00 H new ATOM 0 HE2 MET A 36 2.243 -1.113 13.321 1.00 0.00 H new ATOM 0 HE3 MET A 36 1.212 -2.561 13.420 1.00 0.00 H new ATOM 563 N ASN A 37 6.031 -3.537 8.427 1.00 0.00 N ATOM 564 CA ASN A 37 6.845 -4.375 7.556 1.00 0.00 C ATOM 565 C ASN A 37 6.234 -5.767 7.415 1.00 0.00 C ATOM 566 O ASN A 37 6.557 -6.677 8.177 1.00 0.00 O ATOM 567 CB ASN A 37 8.264 -4.493 8.121 1.00 0.00 C ATOM 568 CG ASN A 37 9.084 -5.477 7.291 1.00 0.00 C ATOM 569 OD1 ASN A 37 8.588 -5.953 6.181 1.00 0.00 O flip ATOM 570 ND2 ASN A 37 10.205 -5.823 7.665 1.00 0.00 N flip ATOM 0 H ASN A 37 6.482 -3.270 9.302 1.00 0.00 H new ATOM 0 HA ASN A 37 6.882 -3.909 6.571 1.00 0.00 H new ATOM 0 HB2 ASN A 37 8.746 -3.515 8.119 1.00 0.00 H new ATOM 0 HB3 ASN A 37 8.223 -4.827 9.158 1.00 0.00 H new ATOM 0 HD21 ASN A 37 10.591 -5.450 8.532 1.00 0.00 H new ATOM 0 HD22 ASN A 37 10.748 -6.482 7.107 1.00 0.00 H new ATOM 577 N MET A 38 5.359 -5.925 6.424 1.00 0.00 N ATOM 578 CA MET A 38 4.716 -7.214 6.177 1.00 0.00 C ATOM 579 C MET A 38 5.533 -8.015 5.144 1.00 0.00 C ATOM 580 O MET A 38 5.650 -7.587 3.996 1.00 0.00 O ATOM 581 CB MET A 38 3.294 -6.991 5.645 1.00 0.00 C ATOM 582 CG MET A 38 2.700 -8.332 5.215 1.00 0.00 C ATOM 583 SD MET A 38 0.917 -8.186 4.946 1.00 0.00 S ATOM 584 CE MET A 38 0.350 -8.577 6.616 1.00 0.00 C ATOM 0 H MET A 38 5.080 -5.182 5.783 1.00 0.00 H new ATOM 0 HA MET A 38 4.668 -7.773 7.111 1.00 0.00 H new ATOM 0 HB2 MET A 38 2.672 -6.535 6.416 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.313 -6.301 4.801 1.00 0.00 H new ATOM 0 HG2 MET A 38 3.184 -8.673 4.300 1.00 0.00 H new ATOM 0 HG3 MET A 38 2.897 -9.084 5.979 1.00 0.00 H new ATOM 0 HE1 MET A 38 -0.739 -8.537 6.649 1.00 0.00 H new ATOM 0 HE2 MET A 38 0.685 -9.578 6.889 1.00 0.00 H new ATOM 0 HE3 MET A 38 0.761 -7.852 7.319 1.00 0.00 H new ATOM 594 N PRO A 39 6.097 -9.153 5.503 1.00 0.00 N ATOM 595 CA PRO A 39 6.897 -9.974 4.545 1.00 0.00 C ATOM 596 C PRO A 39 6.231 -10.072 3.172 1.00 0.00 C ATOM 597 O PRO A 39 5.010 -9.974 3.055 1.00 0.00 O ATOM 598 CB PRO A 39 6.970 -11.344 5.226 1.00 0.00 C ATOM 599 CG PRO A 39 6.920 -11.041 6.689 1.00 0.00 C ATOM 600 CD PRO A 39 6.047 -9.786 6.837 1.00 0.00 C ATOM 0 HA PRO A 39 7.877 -9.540 4.346 1.00 0.00 H new ATOM 0 HB2 PRO A 39 6.139 -11.981 4.925 1.00 0.00 H new ATOM 0 HB3 PRO A 39 7.887 -11.870 4.961 1.00 0.00 H new ATOM 0 HG2 PRO A 39 6.497 -11.877 7.246 1.00 0.00 H new ATOM 0 HG3 PRO A 39 7.921 -10.868 7.085 1.00 0.00 H new ATOM 0 HD2 PRO A 39 5.026 -10.042 7.119 1.00 0.00 H new ATOM 0 HD3 PRO A 39 6.433 -9.120 7.609 1.00 0.00 H new ATOM 608 N GLU A 40 7.043 -10.269 2.140 1.00 0.00 N ATOM 609 CA GLU A 40 6.527 -10.382 0.783 1.00 0.00 C ATOM 610 C GLU A 40 5.944 -11.771 0.545 1.00 0.00 C ATOM 611 O GLU A 40 6.621 -12.658 0.025 1.00 0.00 O ATOM 612 CB GLU A 40 7.651 -10.123 -0.221 1.00 0.00 C ATOM 613 CG GLU A 40 7.098 -10.222 -1.642 1.00 0.00 C ATOM 614 CD GLU A 40 8.144 -9.746 -2.643 1.00 0.00 C ATOM 615 OE1 GLU A 40 9.260 -10.237 -2.582 1.00 0.00 O ATOM 616 OE2 GLU A 40 7.814 -8.899 -3.457 1.00 0.00 O ATOM 0 H GLU A 40 8.057 -10.353 2.217 1.00 0.00 H new ATOM 0 HA GLU A 40 5.738 -9.642 0.650 1.00 0.00 H new ATOM 0 HB2 GLU A 40 8.081 -9.135 -0.055 1.00 0.00 H new ATOM 0 HB3 GLU A 40 8.453 -10.848 -0.080 1.00 0.00 H new ATOM 0 HG2 GLU A 40 6.816 -11.252 -1.860 1.00 0.00 H new ATOM 0 HG3 GLU A 40 6.195 -9.618 -1.732 1.00 0.00 H new ATOM 623 N GLY A 41 4.683 -11.954 0.928 1.00 0.00 N ATOM 624 CA GLY A 41 4.017 -13.243 0.748 1.00 0.00 C ATOM 625 C GLY A 41 2.896 -13.434 1.765 1.00 0.00 C ATOM 626 O GLY A 41 2.059 -14.325 1.617 1.00 0.00 O ATOM 0 H GLY A 41 4.105 -11.234 1.361 1.00 0.00 H new ATOM 0 HA2 GLY A 41 3.610 -13.307 -0.261 1.00 0.00 H new ATOM 0 HA3 GLY A 41 4.745 -14.048 0.850 1.00 0.00 H new ATOM 630 N LYS A 42 2.881 -12.595 2.794 1.00 0.00 N ATOM 631 CA LYS A 42 1.850 -12.687 3.823 1.00 0.00 C ATOM 632 C LYS A 42 0.493 -12.335 3.221 1.00 0.00 C ATOM 633 O LYS A 42 0.007 -11.212 3.350 1.00 0.00 O ATOM 634 CB LYS A 42 2.198 -11.746 4.994 1.00 0.00 C ATOM 635 CG LYS A 42 2.981 -12.506 6.089 1.00 0.00 C ATOM 636 CD LYS A 42 2.005 -13.144 7.084 1.00 0.00 C ATOM 637 CE LYS A 42 2.719 -14.238 7.882 1.00 0.00 C ATOM 638 NZ LYS A 42 1.766 -14.855 8.847 1.00 0.00 N ATOM 0 H LYS A 42 3.563 -11.850 2.938 1.00 0.00 H new ATOM 0 HA LYS A 42 1.802 -13.706 4.207 1.00 0.00 H new ATOM 0 HB2 LYS A 42 2.792 -10.908 4.630 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.284 -11.329 5.416 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.604 -13.276 5.634 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.650 -11.822 6.611 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.613 -12.385 7.761 1.00 0.00 H new ATOM 0 HD3 LYS A 42 1.153 -13.567 6.552 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.111 -14.998 7.206 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.571 -13.816 8.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 2.252 -15.598 9.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 1.412 -14.126 9.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 0.967 -15.272 8.328 1.00 0.00 H new ATOM 652 N VAL A 43 -0.093 -13.316 2.553 1.00 0.00 N ATOM 653 CA VAL A 43 -1.389 -13.146 1.903 1.00 0.00 C ATOM 654 C VAL A 43 -2.340 -12.303 2.743 1.00 0.00 C ATOM 655 O VAL A 43 -2.573 -12.595 3.917 1.00 0.00 O ATOM 656 CB VAL A 43 -2.022 -14.516 1.648 1.00 0.00 C ATOM 657 CG1 VAL A 43 -3.256 -14.352 0.758 1.00 0.00 C ATOM 658 CG2 VAL A 43 -1.007 -15.423 0.947 1.00 0.00 C ATOM 0 H VAL A 43 0.310 -14.247 2.445 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.219 -12.626 0.960 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.316 -14.962 2.598 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.706 -15.328 0.577 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -3.979 -13.705 1.255 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -2.963 -13.906 -0.192 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.456 -16.399 0.765 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.714 -14.975 -0.003 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.127 -15.541 1.579 1.00 0.00 H new ATOM 668 N MET A 44 -2.913 -11.267 2.123 1.00 0.00 N ATOM 669 CA MET A 44 -3.872 -10.397 2.804 1.00 0.00 C ATOM 670 C MET A 44 -5.248 -10.618 2.180 1.00 0.00 C ATOM 671 O MET A 44 -5.367 -10.718 0.960 1.00 0.00 O ATOM 672 CB MET A 44 -3.474 -8.919 2.656 1.00 0.00 C ATOM 673 CG MET A 44 -1.982 -8.717 2.929 1.00 0.00 C ATOM 674 SD MET A 44 -1.492 -7.043 2.406 1.00 0.00 S ATOM 675 CE MET A 44 -1.623 -7.283 0.615 1.00 0.00 C ATOM 0 H MET A 44 -2.729 -11.012 1.153 1.00 0.00 H new ATOM 0 HA MET A 44 -3.886 -10.640 3.867 1.00 0.00 H new ATOM 0 HB2 MET A 44 -3.712 -8.575 1.650 1.00 0.00 H new ATOM 0 HB3 MET A 44 -4.058 -8.311 3.347 1.00 0.00 H new ATOM 0 HG2 MET A 44 -1.773 -8.854 3.990 1.00 0.00 H new ATOM 0 HG3 MET A 44 -1.398 -9.464 2.390 1.00 0.00 H new ATOM 0 HE1 MET A 44 -0.971 -6.574 0.104 1.00 0.00 H new ATOM 0 HE2 MET A 44 -1.323 -8.300 0.361 1.00 0.00 H new ATOM 0 HE3 MET A 44 -2.654 -7.119 0.300 1.00 0.00 H new ATOM 685 N GLU A 45 -6.282 -10.714 3.015 1.00 0.00 N ATOM 686 CA GLU A 45 -7.644 -10.946 2.517 1.00 0.00 C ATOM 687 C GLU A 45 -8.551 -9.766 2.841 1.00 0.00 C ATOM 688 O GLU A 45 -8.713 -9.398 4.004 1.00 0.00 O ATOM 689 CB GLU A 45 -8.217 -12.211 3.157 1.00 0.00 C ATOM 690 CG GLU A 45 -9.553 -12.557 2.499 1.00 0.00 C ATOM 691 CD GLU A 45 -10.069 -13.889 3.032 1.00 0.00 C ATOM 692 OE1 GLU A 45 -9.988 -14.094 4.234 1.00 0.00 O ATOM 693 OE2 GLU A 45 -10.534 -14.686 2.235 1.00 0.00 O ATOM 0 H GLU A 45 -6.208 -10.636 4.029 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.596 -11.064 1.434 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -7.517 -13.039 3.041 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -8.356 -12.059 4.227 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -10.280 -11.770 2.699 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.431 -12.612 1.417 1.00 0.00 H new ATOM 700 N THR A 46 -9.148 -9.178 1.806 1.00 0.00 N ATOM 701 CA THR A 46 -10.045 -8.045 2.001 1.00 0.00 C ATOM 702 C THR A 46 -11.423 -8.521 2.448 1.00 0.00 C ATOM 703 O THR A 46 -11.778 -9.685 2.259 1.00 0.00 O ATOM 704 CB THR A 46 -10.177 -7.248 0.704 1.00 0.00 C ATOM 705 OG1 THR A 46 -10.866 -8.031 -0.261 1.00 0.00 O ATOM 706 CG2 THR A 46 -8.785 -6.891 0.184 1.00 0.00 C ATOM 0 H THR A 46 -9.028 -9.465 0.835 1.00 0.00 H new ATOM 0 HA THR A 46 -9.623 -7.406 2.777 1.00 0.00 H new ATOM 0 HB THR A 46 -10.737 -6.331 0.890 1.00 0.00 H new ATOM 0 HG1 THR A 46 -11.832 -7.916 -0.146 1.00 0.00 H new ATOM 0 HG21 THR A 46 -8.877 -6.322 -0.741 1.00 0.00 H new ATOM 0 HG22 THR A 46 -8.261 -6.291 0.928 1.00 0.00 H new ATOM 0 HG23 THR A 46 -8.222 -7.805 -0.006 1.00 0.00 H new ATOM 714 N ARG A 47 -12.196 -7.616 3.042 1.00 0.00 N ATOM 715 CA ARG A 47 -13.534 -7.960 3.507 1.00 0.00 C ATOM 716 C ARG A 47 -14.362 -8.546 2.369 1.00 0.00 C ATOM 717 O ARG A 47 -15.219 -9.401 2.589 1.00 0.00 O ATOM 718 CB ARG A 47 -14.231 -6.723 4.070 1.00 0.00 C ATOM 719 CG ARG A 47 -14.255 -5.619 3.013 1.00 0.00 C ATOM 720 CD ARG A 47 -15.017 -4.413 3.558 1.00 0.00 C ATOM 721 NE ARG A 47 -14.188 -3.677 4.506 1.00 0.00 N ATOM 722 CZ ARG A 47 -14.606 -2.536 5.043 1.00 0.00 C ATOM 723 NH1 ARG A 47 -15.776 -2.053 4.722 1.00 0.00 N ATOM 724 NH2 ARG A 47 -13.847 -1.896 5.890 1.00 0.00 N ATOM 0 H ARG A 47 -11.922 -6.648 3.211 1.00 0.00 H new ATOM 0 HA ARG A 47 -13.442 -8.708 4.295 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -15.248 -6.973 4.372 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -13.710 -6.375 4.962 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -13.238 -5.331 2.748 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -14.731 -5.982 2.102 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -15.311 -3.759 2.737 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -15.934 -4.744 4.046 1.00 0.00 H new ATOM 0 HE ARG A 47 -13.271 -4.045 4.761 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -16.369 -2.552 4.059 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -16.097 -1.177 5.134 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -12.932 -2.272 6.140 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -14.168 -1.020 6.302 1.00 0.00 H new ATOM 738 N ASP A 48 -14.094 -8.084 1.153 1.00 0.00 N ATOM 739 CA ASP A 48 -14.817 -8.573 -0.015 1.00 0.00 C ATOM 740 C ASP A 48 -14.309 -9.954 -0.408 1.00 0.00 C ATOM 741 O ASP A 48 -14.843 -10.590 -1.316 1.00 0.00 O ATOM 742 CB ASP A 48 -14.637 -7.607 -1.186 1.00 0.00 C ATOM 743 CG ASP A 48 -15.429 -8.095 -2.393 1.00 0.00 C ATOM 744 OD1 ASP A 48 -16.606 -7.784 -2.470 1.00 0.00 O ATOM 745 OD2 ASP A 48 -14.849 -8.774 -3.224 1.00 0.00 O ATOM 0 H ASP A 48 -13.387 -7.377 0.951 1.00 0.00 H new ATOM 0 HA ASP A 48 -15.876 -8.641 0.234 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -14.972 -6.610 -0.900 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -13.581 -7.527 -1.442 1.00 0.00 H new ATOM 750 N GLY A 49 -13.270 -10.412 0.286 1.00 0.00 N ATOM 751 CA GLY A 49 -12.692 -11.721 0.007 1.00 0.00 C ATOM 752 C GLY A 49 -11.724 -11.654 -1.169 1.00 0.00 C ATOM 753 O GLY A 49 -11.552 -12.631 -1.898 1.00 0.00 O ATOM 0 H GLY A 49 -12.814 -9.899 1.041 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -12.170 -12.088 0.891 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -13.487 -12.434 -0.212 1.00 0.00 H new ATOM 757 N THR A 50 -11.093 -10.495 -1.351 1.00 0.00 N ATOM 758 CA THR A 50 -10.141 -10.317 -2.446 1.00 0.00 C ATOM 759 C THR A 50 -8.749 -10.772 -2.016 1.00 0.00 C ATOM 760 O THR A 50 -8.155 -10.196 -1.106 1.00 0.00 O ATOM 761 CB THR A 50 -10.091 -8.843 -2.867 1.00 0.00 C ATOM 762 OG1 THR A 50 -11.411 -8.323 -2.914 1.00 0.00 O ATOM 763 CG2 THR A 50 -9.443 -8.722 -4.247 1.00 0.00 C ATOM 0 H THR A 50 -11.222 -9.673 -0.761 1.00 0.00 H new ATOM 0 HA THR A 50 -10.469 -10.922 -3.291 1.00 0.00 H new ATOM 0 HB THR A 50 -9.502 -8.279 -2.144 1.00 0.00 H new ATOM 0 HG1 THR A 50 -11.643 -7.941 -2.042 1.00 0.00 H new ATOM 0 HG21 THR A 50 -9.409 -7.673 -4.542 1.00 0.00 H new ATOM 0 HG22 THR A 50 -8.429 -9.121 -4.209 1.00 0.00 H new ATOM 0 HG23 THR A 50 -10.028 -9.285 -4.974 1.00 0.00 H new ATOM 771 N LYS A 51 -8.239 -11.805 -2.673 1.00 0.00 N ATOM 772 CA LYS A 51 -6.918 -12.323 -2.345 1.00 0.00 C ATOM 773 C LYS A 51 -5.833 -11.415 -2.913 1.00 0.00 C ATOM 774 O LYS A 51 -5.614 -11.373 -4.124 1.00 0.00 O ATOM 775 CB LYS A 51 -6.754 -13.738 -2.906 1.00 0.00 C ATOM 776 CG LYS A 51 -5.327 -14.230 -2.654 1.00 0.00 C ATOM 777 CD LYS A 51 -5.249 -15.733 -2.924 1.00 0.00 C ATOM 778 CE LYS A 51 -3.814 -16.219 -2.708 1.00 0.00 C ATOM 779 NZ LYS A 51 -2.904 -15.515 -3.656 1.00 0.00 N ATOM 0 H LYS A 51 -8.715 -12.297 -3.429 1.00 0.00 H new ATOM 0 HA LYS A 51 -6.819 -12.353 -1.260 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.470 -14.412 -2.435 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -6.967 -13.743 -3.975 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -4.628 -13.697 -3.299 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.035 -14.019 -1.625 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -5.929 -16.268 -2.260 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -5.566 -15.946 -3.945 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -3.505 -16.028 -1.680 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -3.756 -17.296 -2.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -2.110 -16.139 -3.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -3.428 -15.263 -4.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -2.538 -14.650 -3.209 1.00 0.00 H new ATOM 793 N ILE A 52 -5.151 -10.694 -2.025 1.00 0.00 N ATOM 794 CA ILE A 52 -4.077 -9.785 -2.428 1.00 0.00 C ATOM 795 C ILE A 52 -2.824 -10.073 -1.605 1.00 0.00 C ATOM 796 O ILE A 52 -2.845 -10.005 -0.376 1.00 0.00 O ATOM 797 CB ILE A 52 -4.520 -8.324 -2.228 1.00 0.00 C ATOM 798 CG1 ILE A 52 -5.366 -8.214 -0.962 1.00 0.00 C ATOM 799 CG2 ILE A 52 -5.372 -7.868 -3.406 1.00 0.00 C ATOM 800 CD1 ILE A 52 -5.548 -6.740 -0.593 1.00 0.00 C ATOM 0 H ILE A 52 -5.323 -10.721 -1.020 1.00 0.00 H new ATOM 0 HA ILE A 52 -3.853 -9.940 -3.483 1.00 0.00 H new ATOM 0 HB ILE A 52 -3.629 -7.701 -2.148 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -6.337 -8.682 -1.120 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -4.884 -8.748 -0.143 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -5.680 -6.833 -3.254 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -4.791 -7.942 -4.325 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -6.256 -8.502 -3.483 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -6.152 -6.663 0.311 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -4.573 -6.286 -0.417 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -6.049 -6.220 -1.409 1.00 0.00 H new ATOM 812 N ILE A 53 -1.737 -10.410 -2.296 1.00 0.00 N ATOM 813 CA ILE A 53 -0.472 -10.730 -1.632 1.00 0.00 C ATOM 814 C ILE A 53 0.386 -9.487 -1.453 1.00 0.00 C ATOM 815 O ILE A 53 0.496 -8.659 -2.356 1.00 0.00 O ATOM 816 CB ILE A 53 0.298 -11.763 -2.457 1.00 0.00 C ATOM 817 CG1 ILE A 53 -0.595 -12.981 -2.710 1.00 0.00 C ATOM 818 CG2 ILE A 53 1.548 -12.199 -1.691 1.00 0.00 C ATOM 819 CD1 ILE A 53 0.102 -13.933 -3.685 1.00 0.00 C ATOM 0 H ILE A 53 -1.705 -10.469 -3.314 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.701 -11.136 -0.647 1.00 0.00 H new ATOM 0 HB ILE A 53 0.591 -11.322 -3.410 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -0.803 -13.494 -1.771 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -1.554 -12.663 -3.119 1.00 0.00 H new ATOM 0 HG21 ILE A 53 2.097 -12.935 -2.279 1.00 0.00 H new ATOM 0 HG22 ILE A 53 2.184 -11.333 -1.509 1.00 0.00 H new ATOM 0 HG23 ILE A 53 1.255 -12.641 -0.738 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -0.534 -14.800 -3.865 1.00 0.00 H new ATOM 0 HD12 ILE A 53 0.287 -13.417 -4.627 1.00 0.00 H new ATOM 0 HD13 ILE A 53 1.050 -14.261 -3.258 1.00 0.00 H new ATOM 831 N MET A 54 1.006 -9.371 -0.281 1.00 0.00 N ATOM 832 CA MET A 54 1.865 -8.231 0.001 1.00 0.00 C ATOM 833 C MET A 54 3.012 -8.189 -1.001 1.00 0.00 C ATOM 834 O MET A 54 4.133 -8.596 -0.700 1.00 0.00 O ATOM 835 CB MET A 54 2.412 -8.330 1.431 1.00 0.00 C ATOM 836 CG MET A 54 3.136 -7.030 1.799 1.00 0.00 C ATOM 837 SD MET A 54 1.929 -5.719 2.140 1.00 0.00 S ATOM 838 CE MET A 54 2.831 -4.344 1.379 1.00 0.00 C ATOM 0 H MET A 54 0.929 -10.046 0.480 1.00 0.00 H new ATOM 0 HA MET A 54 1.284 -7.313 -0.089 1.00 0.00 H new ATOM 0 HB2 MET A 54 1.597 -8.514 2.131 1.00 0.00 H new ATOM 0 HB3 MET A 54 3.097 -9.174 1.511 1.00 0.00 H new ATOM 0 HG2 MET A 54 3.767 -7.191 2.673 1.00 0.00 H new ATOM 0 HG3 MET A 54 3.793 -6.727 0.984 1.00 0.00 H new ATOM 0 HE1 MET A 54 2.125 -3.576 1.062 1.00 0.00 H new ATOM 0 HE2 MET A 54 3.527 -3.920 2.103 1.00 0.00 H new ATOM 0 HE3 MET A 54 3.385 -4.707 0.513 1.00 0.00 H new ATOM 848 N LYS A 55 2.716 -7.697 -2.198 1.00 0.00 N ATOM 849 CA LYS A 55 3.718 -7.606 -3.253 1.00 0.00 C ATOM 850 C LYS A 55 4.735 -6.517 -2.933 1.00 0.00 C ATOM 851 O LYS A 55 5.913 -6.793 -2.709 1.00 0.00 O ATOM 852 CB LYS A 55 3.039 -7.288 -4.587 1.00 0.00 C ATOM 853 CG LYS A 55 4.036 -7.481 -5.730 1.00 0.00 C ATOM 854 CD LYS A 55 3.440 -6.951 -7.037 1.00 0.00 C ATOM 855 CE LYS A 55 2.131 -7.684 -7.355 1.00 0.00 C ATOM 856 NZ LYS A 55 2.267 -9.127 -7.011 1.00 0.00 N ATOM 0 H LYS A 55 1.792 -7.355 -2.462 1.00 0.00 H new ATOM 0 HA LYS A 55 4.234 -8.563 -3.322 1.00 0.00 H new ATOM 0 HB2 LYS A 55 2.176 -7.938 -4.731 1.00 0.00 H new ATOM 0 HB3 LYS A 55 2.669 -6.263 -4.583 1.00 0.00 H new ATOM 0 HG2 LYS A 55 4.965 -6.958 -5.506 1.00 0.00 H new ATOM 0 HG3 LYS A 55 4.282 -8.538 -5.835 1.00 0.00 H new ATOM 0 HD2 LYS A 55 3.255 -5.880 -6.953 1.00 0.00 H new ATOM 0 HD3 LYS A 55 4.150 -7.089 -7.852 1.00 0.00 H new ATOM 0 HE2 LYS A 55 1.309 -7.242 -6.792 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.889 -7.574 -8.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 1.544 -9.675 -7.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 3.213 -9.462 -7.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 2.139 -9.253 -5.987 1.00 0.00 H new ATOM 870 N GLY A 56 4.263 -5.278 -2.926 1.00 0.00 N ATOM 871 CA GLY A 56 5.124 -4.138 -2.644 1.00 0.00 C ATOM 872 C GLY A 56 5.551 -4.112 -1.180 1.00 0.00 C ATOM 873 O GLY A 56 5.302 -3.136 -0.473 1.00 0.00 O ATOM 0 H GLY A 56 3.290 -5.037 -3.112 1.00 0.00 H new ATOM 0 HA2 GLY A 56 6.007 -4.181 -3.281 1.00 0.00 H new ATOM 0 HA3 GLY A 56 4.599 -3.214 -2.888 1.00 0.00 H new ATOM 877 N ASN A 57 6.198 -5.182 -0.730 1.00 0.00 N ATOM 878 CA ASN A 57 6.653 -5.251 0.653 1.00 0.00 C ATOM 879 C ASN A 57 7.548 -4.059 0.975 1.00 0.00 C ATOM 880 O ASN A 57 7.890 -3.820 2.133 1.00 0.00 O ATOM 881 CB ASN A 57 7.419 -6.555 0.893 1.00 0.00 C ATOM 882 CG ASN A 57 8.012 -6.562 2.298 1.00 0.00 C ATOM 883 OD1 ASN A 57 7.392 -5.933 3.259 1.00 0.00 O flip ATOM 884 ND2 ASN A 57 9.067 -7.155 2.526 1.00 0.00 N flip ATOM 0 H ASN A 57 6.417 -6.003 -1.294 1.00 0.00 H new ATOM 0 HA ASN A 57 5.781 -5.226 1.307 1.00 0.00 H new ATOM 0 HB2 ASN A 57 6.751 -7.407 0.767 1.00 0.00 H new ATOM 0 HB3 ASN A 57 8.213 -6.661 0.154 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.549 -7.646 1.773 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.459 -7.155 3.468 1.00 0.00 H new ATOM 891 N GLU A 58 7.922 -3.313 -0.059 1.00 0.00 N ATOM 892 CA GLU A 58 8.776 -2.144 0.122 1.00 0.00 C ATOM 893 C GLU A 58 7.962 -0.963 0.638 1.00 0.00 C ATOM 894 O GLU A 58 7.627 -0.049 -0.117 1.00 0.00 O ATOM 895 CB GLU A 58 9.438 -1.770 -1.206 1.00 0.00 C ATOM 896 CG GLU A 58 10.171 -2.987 -1.772 1.00 0.00 C ATOM 897 CD GLU A 58 10.789 -2.641 -3.124 1.00 0.00 C ATOM 898 OE1 GLU A 58 10.103 -2.034 -3.928 1.00 0.00 O ATOM 899 OE2 GLU A 58 11.940 -2.990 -3.333 1.00 0.00 O ATOM 0 H GLU A 58 7.650 -3.495 -1.025 1.00 0.00 H new ATOM 0 HA GLU A 58 9.546 -2.388 0.854 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.686 -1.424 -1.915 1.00 0.00 H new ATOM 0 HB3 GLU A 58 10.138 -0.948 -1.057 1.00 0.00 H new ATOM 0 HG2 GLU A 58 10.948 -3.309 -1.079 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.478 -3.821 -1.882 1.00 0.00 H new ATOM 906 N ILE A 59 7.644 -0.991 1.927 1.00 0.00 N ATOM 907 CA ILE A 59 6.866 0.080 2.537 1.00 0.00 C ATOM 908 C ILE A 59 7.714 1.340 2.694 1.00 0.00 C ATOM 909 O ILE A 59 7.194 2.418 2.977 1.00 0.00 O ATOM 910 CB ILE A 59 6.351 -0.365 3.906 1.00 0.00 C ATOM 911 CG1 ILE A 59 7.506 -0.962 4.713 1.00 0.00 C ATOM 912 CG2 ILE A 59 5.261 -1.421 3.721 1.00 0.00 C ATOM 913 CD1 ILE A 59 7.057 -1.192 6.158 1.00 0.00 C ATOM 0 H ILE A 59 7.911 -1.739 2.567 1.00 0.00 H new ATOM 0 HA ILE A 59 6.021 0.305 1.886 1.00 0.00 H new ATOM 0 HB ILE A 59 5.940 0.493 4.437 1.00 0.00 H new ATOM 0 HG12 ILE A 59 7.826 -1.903 4.267 1.00 0.00 H new ATOM 0 HG13 ILE A 59 8.364 -0.290 4.691 1.00 0.00 H new ATOM 0 HG21 ILE A 59 4.893 -1.739 4.697 1.00 0.00 H new ATOM 0 HG22 ILE A 59 4.439 -0.998 3.143 1.00 0.00 H new ATOM 0 HG23 ILE A 59 5.673 -2.280 3.191 1.00 0.00 H new ATOM 0 HD11 ILE A 59 7.881 -1.617 6.732 1.00 0.00 H new ATOM 0 HD12 ILE A 59 6.758 -0.242 6.602 1.00 0.00 H new ATOM 0 HD13 ILE A 59 6.212 -1.881 6.171 1.00 0.00 H new ATOM 925 N PHE A 60 9.022 1.192 2.510 1.00 0.00 N ATOM 926 CA PHE A 60 9.933 2.324 2.635 1.00 0.00 C ATOM 927 C PHE A 60 9.545 3.439 1.669 1.00 0.00 C ATOM 928 O PHE A 60 9.788 4.616 1.936 1.00 0.00 O ATOM 929 CB PHE A 60 11.367 1.872 2.347 1.00 0.00 C ATOM 930 CG PHE A 60 11.793 0.858 3.381 1.00 0.00 C ATOM 931 CD1 PHE A 60 11.566 -0.505 3.159 1.00 0.00 C ATOM 932 CD2 PHE A 60 12.417 1.281 4.561 1.00 0.00 C ATOM 933 CE1 PHE A 60 11.961 -1.446 4.118 1.00 0.00 C ATOM 934 CE2 PHE A 60 12.813 0.342 5.519 1.00 0.00 C ATOM 935 CZ PHE A 60 12.585 -1.022 5.298 1.00 0.00 C ATOM 0 H PHE A 60 9.472 0.307 2.276 1.00 0.00 H new ATOM 0 HA PHE A 60 9.868 2.706 3.654 1.00 0.00 H new ATOM 0 HB2 PHE A 60 11.429 1.438 1.349 1.00 0.00 H new ATOM 0 HB3 PHE A 60 12.040 2.729 2.364 1.00 0.00 H new ATOM 0 HD1 PHE A 60 11.086 -0.831 2.248 1.00 0.00 H new ATOM 0 HD2 PHE A 60 12.593 2.333 4.731 1.00 0.00 H new ATOM 0 HE1 PHE A 60 11.785 -2.498 3.948 1.00 0.00 H new ATOM 0 HE2 PHE A 60 13.294 0.669 6.429 1.00 0.00 H new ATOM 0 HZ PHE A 60 12.890 -1.747 6.038 1.00 0.00 H new ATOM 945 N ARG A 61 8.944 3.062 0.546 1.00 0.00 N ATOM 946 CA ARG A 61 8.529 4.042 -0.453 1.00 0.00 C ATOM 947 C ARG A 61 7.548 5.043 0.157 1.00 0.00 C ATOM 948 O ARG A 61 7.721 6.254 0.019 1.00 0.00 O ATOM 949 CB ARG A 61 7.872 3.329 -1.645 1.00 0.00 C ATOM 950 CG ARG A 61 8.950 2.745 -2.565 1.00 0.00 C ATOM 951 CD ARG A 61 9.913 1.880 -1.750 1.00 0.00 C ATOM 952 NE ARG A 61 10.730 1.060 -2.641 1.00 0.00 N ATOM 953 CZ ARG A 61 11.893 0.558 -2.241 1.00 0.00 C ATOM 954 NH1 ARG A 61 12.326 0.796 -1.032 1.00 0.00 N ATOM 955 NH2 ARG A 61 12.603 -0.173 -3.056 1.00 0.00 N ATOM 0 H ARG A 61 8.734 2.093 0.305 1.00 0.00 H new ATOM 0 HA ARG A 61 9.411 4.582 -0.799 1.00 0.00 H new ATOM 0 HB2 ARG A 61 7.217 2.534 -1.288 1.00 0.00 H new ATOM 0 HB3 ARG A 61 7.249 4.030 -2.200 1.00 0.00 H new ATOM 0 HG2 ARG A 61 8.486 2.148 -3.351 1.00 0.00 H new ATOM 0 HG3 ARG A 61 9.497 3.550 -3.057 1.00 0.00 H new ATOM 0 HD2 ARG A 61 10.554 2.514 -1.138 1.00 0.00 H new ATOM 0 HD3 ARG A 61 9.352 1.241 -1.068 1.00 0.00 H new ATOM 0 HE ARG A 61 10.401 0.869 -3.588 1.00 0.00 H new ATOM 0 HH11 ARG A 61 11.771 1.367 -0.395 1.00 0.00 H new ATOM 0 HH12 ARG A 61 13.219 0.410 -0.725 1.00 0.00 H new ATOM 0 HH21 ARG A 61 12.265 -0.359 -4.000 1.00 0.00 H new ATOM 0 HH22 ARG A 61 13.496 -0.558 -2.749 1.00 0.00 H new ATOM 969 N LEU A 62 6.521 4.531 0.826 1.00 0.00 N ATOM 970 CA LEU A 62 5.523 5.394 1.448 1.00 0.00 C ATOM 971 C LEU A 62 6.200 6.387 2.394 1.00 0.00 C ATOM 972 O LEU A 62 5.971 7.593 2.313 1.00 0.00 O ATOM 973 CB LEU A 62 4.504 4.530 2.217 1.00 0.00 C ATOM 974 CG LEU A 62 3.130 5.214 2.248 1.00 0.00 C ATOM 975 CD1 LEU A 62 2.177 4.401 3.126 1.00 0.00 C ATOM 976 CD2 LEU A 62 3.267 6.632 2.817 1.00 0.00 C ATOM 0 H LEU A 62 6.358 3.532 0.951 1.00 0.00 H new ATOM 0 HA LEU A 62 5.001 5.957 0.674 1.00 0.00 H new ATOM 0 HB2 LEU A 62 4.419 3.552 1.744 1.00 0.00 H new ATOM 0 HB3 LEU A 62 4.856 4.363 3.235 1.00 0.00 H new ATOM 0 HG LEU A 62 2.734 5.272 1.234 1.00 0.00 H new ATOM 0 HD11 LEU A 62 1.201 4.885 3.149 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.074 3.396 2.717 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.576 4.342 4.138 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.289 7.112 2.836 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.666 6.581 3.830 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.944 7.212 2.189 1.00 0.00 H new