USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 464 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 55 THR OG1 : rot -120:sc= -0.28 USER MOD Set 1.2: A 58 SER OG : rot 136:sc= 0.708 USER MOD Set 2.1: A 25 ASN : amide:sc= -5.17! C(o=-7.2!,f=-4.2!) USER MOD Set 2.2: A 38 CYS SG : rot 21:sc= -1.99! USER MOD Set 3.1: A 12 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 16 HIS : no HE2:sc= -3.86! C(o=-3.9!,f=-5.1!) USER MOD Set 4.1: A 5 TYR OH : rot 180:sc= 0 USER MOD Set 4.2: A 61 HIS : no HD1:sc= -7.58! C(o=-7.6!,f=-13!) USER MOD Single : A 6 LYS NZ :NH3+ -120:sc= -1.23 (180deg=-3.51!) USER MOD Single : A 8 GLN : amide:sc= -0.455 K(o=-0.45,f=-2.4) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= -0.0314 K(o=-0.031,f=-1.7!) USER MOD Single : A 17 ASN : amide:sc= -0.145 K(o=-0.14,f=-1.9!) USER MOD Single : A 23 TYR OH : rot 120:sc= -1.55 USER MOD Single : A 39 ASN : amide:sc= -0.227 K(o=-0.23,f=-2.9!) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.366 USER MOD Single : A 43 CYS SG : rot -46:sc= 0.199 USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 THR OG1 : rot 34:sc= 0.871 USER MOD Single : A 48 GLN : amide:sc=-0.00216 K(o=-0.0022,f=-0.82) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= -2.89! USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 LYS NZ :NH3+ -164:sc= -0.0146 (180deg=-0.294) USER MOD Single : A 70 SER OG : rot -155:sc= 1.4 USER MOD ----------------------------------------------------------------- ATOM 49 N VAL A 4 6.983 -1.305 1.147 1.00 0.00 N ATOM 50 CA VAL A 4 5.801 -1.708 1.891 1.00 0.00 C ATOM 51 C VAL A 4 5.355 -0.600 2.838 1.00 0.00 C ATOM 52 O VAL A 4 4.219 -0.589 3.304 1.00 0.00 O ATOM 53 CB VAL A 4 6.114 -2.965 2.701 1.00 0.00 C ATOM 54 CG1 VAL A 4 6.399 -4.131 1.751 1.00 0.00 C ATOM 55 CG2 VAL A 4 7.341 -2.719 3.590 1.00 0.00 C ATOM 0 HA VAL A 4 4.997 -1.909 1.182 1.00 0.00 H new ATOM 0 HB VAL A 4 5.257 -3.208 3.329 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.622 -5.027 2.331 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.525 -4.312 1.125 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.253 -3.886 1.120 1.00 0.00 H new ATOM 0 HG21 VAL A 4 7.560 -3.619 4.165 1.00 0.00 H new ATOM 0 HG22 VAL A 4 8.199 -2.470 2.965 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.137 -1.893 4.271 1.00 0.00 H new ATOM 65 N TYR A 5 6.258 0.327 3.125 1.00 0.00 N ATOM 66 CA TYR A 5 5.950 1.423 4.034 1.00 0.00 C ATOM 67 C TYR A 5 4.688 2.154 3.592 1.00 0.00 C ATOM 68 O TYR A 5 3.820 2.459 4.410 1.00 0.00 O ATOM 69 CB TYR A 5 7.121 2.411 4.068 1.00 0.00 C ATOM 70 CG TYR A 5 8.426 1.652 4.109 1.00 0.00 C ATOM 71 CD1 TYR A 5 8.970 1.130 2.933 1.00 0.00 C ATOM 72 CD2 TYR A 5 9.091 1.476 5.323 1.00 0.00 C ATOM 73 CE1 TYR A 5 10.176 0.425 2.974 1.00 0.00 C ATOM 74 CE2 TYR A 5 10.299 0.774 5.369 1.00 0.00 C ATOM 75 CZ TYR A 5 10.846 0.249 4.191 1.00 0.00 C ATOM 76 OH TYR A 5 12.037 -0.445 4.231 1.00 0.00 O ATOM 0 H TYR A 5 7.204 0.343 2.745 1.00 0.00 H new ATOM 0 HA TYR A 5 5.786 1.008 5.028 1.00 0.00 H new ATOM 0 HB2 TYR A 5 7.091 3.055 3.189 1.00 0.00 H new ATOM 0 HB3 TYR A 5 7.038 3.058 4.941 1.00 0.00 H new ATOM 0 HD1 TYR A 5 8.459 1.271 1.992 1.00 0.00 H new ATOM 0 HD2 TYR A 5 8.671 1.884 6.231 1.00 0.00 H new ATOM 0 HE1 TYR A 5 10.592 0.015 2.065 1.00 0.00 H new ATOM 0 HE2 TYR A 5 10.810 0.637 6.311 1.00 0.00 H new ATOM 0 HH TYR A 5 12.368 -0.473 5.153 1.00 0.00 H new ATOM 86 N LYS A 6 4.591 2.433 2.302 1.00 0.00 N ATOM 87 CA LYS A 6 3.429 3.130 1.768 1.00 0.00 C ATOM 88 C LYS A 6 2.162 2.309 1.987 1.00 0.00 C ATOM 89 O LYS A 6 1.110 2.850 2.331 1.00 0.00 O ATOM 90 CB LYS A 6 3.619 3.384 0.274 1.00 0.00 C ATOM 91 CG LYS A 6 4.761 4.380 0.069 1.00 0.00 C ATOM 92 CD LYS A 6 5.015 4.560 -1.432 1.00 0.00 C ATOM 93 CE LYS A 6 3.796 5.219 -2.097 1.00 0.00 C ATOM 94 NZ LYS A 6 2.836 4.160 -2.521 1.00 0.00 N1+ ATOM 0 H LYS A 6 5.298 2.190 1.608 1.00 0.00 H new ATOM 0 HA LYS A 6 3.326 4.081 2.291 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.841 2.449 -0.240 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.699 3.775 -0.160 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.509 5.338 0.524 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.665 4.021 0.562 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.901 5.175 -1.588 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.213 3.593 -1.894 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.314 5.906 -1.401 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.111 5.807 -2.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.697 4.210 -3.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.216 3.226 -2.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.925 4.305 -2.041 1.00 0.00 H new ATOM 108 N GLY A 7 2.267 1.003 1.780 1.00 0.00 N ATOM 109 CA GLY A 7 1.122 0.114 1.955 1.00 0.00 C ATOM 110 C GLY A 7 0.844 -0.145 3.432 1.00 0.00 C ATOM 111 O GLY A 7 -0.301 -0.369 3.827 1.00 0.00 O ATOM 0 H GLY A 7 3.127 0.536 1.492 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.241 0.555 1.489 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.312 -0.832 1.447 1.00 0.00 H new ATOM 115 N GLN A 8 1.895 -0.118 4.242 1.00 0.00 N ATOM 116 CA GLN A 8 1.751 -0.356 5.674 1.00 0.00 C ATOM 117 C GLN A 8 1.157 0.859 6.375 1.00 0.00 C ATOM 118 O GLN A 8 0.229 0.735 7.172 1.00 0.00 O ATOM 119 CB GLN A 8 3.116 -0.689 6.286 1.00 0.00 C ATOM 120 CG GLN A 8 3.535 -2.105 5.873 1.00 0.00 C ATOM 121 CD GLN A 8 4.944 -2.397 6.376 1.00 0.00 C ATOM 122 OE1 GLN A 8 5.847 -1.580 6.203 1.00 0.00 O ATOM 123 NE2 GLN A 8 5.185 -3.521 6.992 1.00 0.00 N ATOM 0 H GLN A 8 2.850 0.065 3.935 1.00 0.00 H new ATOM 0 HA GLN A 8 1.072 -1.198 5.812 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.861 0.033 5.952 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.066 -0.616 7.372 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.835 -2.834 6.281 1.00 0.00 H new ATOM 0 HG3 GLN A 8 3.499 -2.202 4.788 1.00 0.00 H new ATOM 0 HE21 GLN A 8 4.434 -4.196 7.134 1.00 0.00 H new ATOM 0 HE22 GLN A 8 6.125 -3.725 7.332 1.00 0.00 H new ATOM 132 N LEU A 9 1.699 2.026 6.070 1.00 0.00 N ATOM 133 CA LEU A 9 1.220 3.258 6.680 1.00 0.00 C ATOM 134 C LEU A 9 -0.234 3.492 6.325 1.00 0.00 C ATOM 135 O LEU A 9 -1.034 3.880 7.178 1.00 0.00 O ATOM 136 CB LEU A 9 2.070 4.445 6.208 1.00 0.00 C ATOM 137 CG LEU A 9 1.676 5.710 6.983 1.00 0.00 C ATOM 138 CD1 LEU A 9 2.058 5.564 8.469 1.00 0.00 C ATOM 139 CD2 LEU A 9 2.398 6.920 6.379 1.00 0.00 C ATOM 0 H LEU A 9 2.466 2.148 5.408 1.00 0.00 H new ATOM 0 HA LEU A 9 1.307 3.166 7.763 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.128 4.229 6.360 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.927 4.604 5.139 1.00 0.00 H new ATOM 0 HG LEU A 9 0.598 5.853 6.911 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.774 6.468 9.008 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.537 4.707 8.896 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.134 5.414 8.555 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.120 7.820 6.927 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.476 6.772 6.447 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.112 7.029 5.333 1.00 0.00 H new ATOM 151 N GLN A 10 -0.571 3.265 5.068 1.00 0.00 N ATOM 152 CA GLN A 10 -1.934 3.469 4.626 1.00 0.00 C ATOM 153 C GLN A 10 -2.882 2.502 5.327 1.00 0.00 C ATOM 154 O GLN A 10 -3.981 2.878 5.735 1.00 0.00 O ATOM 155 CB GLN A 10 -2.026 3.279 3.108 1.00 0.00 C ATOM 156 CG GLN A 10 -3.465 3.502 2.640 1.00 0.00 C ATOM 157 CD GLN A 10 -3.518 3.528 1.116 1.00 0.00 C ATOM 158 OE1 GLN A 10 -3.962 4.515 0.526 1.00 0.00 O ATOM 159 NE2 GLN A 10 -3.085 2.501 0.438 1.00 0.00 N ATOM 0 H GLN A 10 0.073 2.943 4.345 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.228 4.487 4.881 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -1.358 3.978 2.604 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -1.698 2.275 2.838 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.108 2.708 3.021 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -3.846 4.441 3.042 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -2.718 1.685 0.927 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -3.114 2.514 -0.582 1.00 0.00 H new ATOM 168 N ALA A 11 -2.445 1.258 5.462 1.00 0.00 N ATOM 169 CA ALA A 11 -3.254 0.241 6.120 1.00 0.00 C ATOM 170 C ALA A 11 -3.370 0.531 7.612 1.00 0.00 C ATOM 171 O ALA A 11 -4.414 0.302 8.222 1.00 0.00 O ATOM 172 CB ALA A 11 -2.631 -1.140 5.912 1.00 0.00 C ATOM 0 H ALA A 11 -1.540 0.929 5.127 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.251 0.257 5.680 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.243 -1.894 6.408 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.579 -1.359 4.845 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.626 -1.153 6.334 1.00 0.00 H new ATOM 178 N TYR A 12 -2.285 1.032 8.198 1.00 0.00 N ATOM 179 CA TYR A 12 -2.273 1.339 9.624 1.00 0.00 C ATOM 180 C TYR A 12 -3.345 2.369 9.966 1.00 0.00 C ATOM 181 O TYR A 12 -4.144 2.162 10.879 1.00 0.00 O ATOM 182 CB TYR A 12 -0.901 1.888 10.025 1.00 0.00 C ATOM 183 CG TYR A 12 -0.918 2.287 11.482 1.00 0.00 C ATOM 184 CD1 TYR A 12 -1.349 3.568 11.850 1.00 0.00 C ATOM 185 CD2 TYR A 12 -0.518 1.374 12.464 1.00 0.00 C ATOM 186 CE1 TYR A 12 -1.368 3.939 13.199 1.00 0.00 C ATOM 187 CE2 TYR A 12 -0.536 1.746 13.814 1.00 0.00 C ATOM 188 CZ TYR A 12 -0.968 3.026 14.181 1.00 0.00 C ATOM 189 OH TYR A 12 -0.988 3.391 15.512 1.00 0.00 O ATOM 0 H TYR A 12 -1.411 1.232 7.712 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.480 0.420 10.173 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.133 1.134 9.853 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.648 2.748 9.405 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.667 4.269 11.093 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -0.196 0.383 12.181 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.691 4.930 13.482 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.217 1.046 14.572 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.681 2.640 16.062 1.00 0.00 H new ATOM 199 N ALA A 13 -3.362 3.468 9.222 1.00 0.00 N ATOM 200 CA ALA A 13 -4.346 4.514 9.458 1.00 0.00 C ATOM 201 C ALA A 13 -5.760 3.946 9.374 1.00 0.00 C ATOM 202 O ALA A 13 -6.596 4.200 10.243 1.00 0.00 O ATOM 203 CB ALA A 13 -4.175 5.633 8.414 1.00 0.00 C ATOM 0 H ALA A 13 -2.713 3.656 8.458 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.190 4.921 10.457 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.913 6.414 8.594 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.173 6.055 8.494 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.317 5.223 7.414 1.00 0.00 H new ATOM 209 N LEU A 14 -6.024 3.189 8.317 1.00 0.00 N ATOM 210 CA LEU A 14 -7.342 2.608 8.126 1.00 0.00 C ATOM 211 C LEU A 14 -7.679 1.656 9.267 1.00 0.00 C ATOM 212 O LEU A 14 -8.798 1.662 9.781 1.00 0.00 O ATOM 213 CB LEU A 14 -7.388 1.844 6.797 1.00 0.00 C ATOM 214 CG LEU A 14 -8.799 1.276 6.565 1.00 0.00 C ATOM 215 CD1 LEU A 14 -9.796 2.423 6.333 1.00 0.00 C ATOM 216 CD2 LEU A 14 -8.780 0.351 5.346 1.00 0.00 C ATOM 0 H LEU A 14 -5.348 2.966 7.586 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.074 3.415 8.111 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.115 2.508 5.977 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.658 1.034 6.808 1.00 0.00 H new ATOM 0 HG LEU A 14 -9.109 0.712 7.445 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -10.792 2.012 6.170 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.811 3.074 7.207 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.493 2.997 5.458 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.779 -0.053 5.180 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.465 0.914 4.467 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -8.082 -0.468 5.522 1.00 0.00 H new ATOM 228 N GLN A 15 -6.712 0.834 9.648 1.00 0.00 N ATOM 229 CA GLN A 15 -6.926 -0.128 10.720 1.00 0.00 C ATOM 230 C GLN A 15 -7.201 0.586 12.038 1.00 0.00 C ATOM 231 O GLN A 15 -8.044 0.156 12.825 1.00 0.00 O ATOM 232 CB GLN A 15 -5.696 -1.025 10.870 1.00 0.00 C ATOM 233 CG GLN A 15 -5.937 -2.047 11.983 1.00 0.00 C ATOM 234 CD GLN A 15 -4.787 -3.047 12.030 1.00 0.00 C ATOM 235 OE1 GLN A 15 -4.065 -3.212 11.047 1.00 0.00 O ATOM 236 NE2 GLN A 15 -4.571 -3.725 13.123 1.00 0.00 N ATOM 0 H GLN A 15 -5.779 0.813 9.235 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.792 -0.738 10.465 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -5.491 -1.538 9.930 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -4.819 -0.421 11.101 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.027 -1.538 12.943 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -6.878 -2.570 11.811 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.171 -3.586 13.936 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.802 -4.394 13.165 1.00 0.00 H new ATOM 245 N HIS A 16 -6.485 1.680 12.272 1.00 0.00 N ATOM 246 CA HIS A 16 -6.653 2.453 13.502 1.00 0.00 C ATOM 247 C HIS A 16 -7.729 3.518 13.322 1.00 0.00 C ATOM 248 O HIS A 16 -7.991 4.306 14.230 1.00 0.00 O ATOM 249 CB HIS A 16 -5.329 3.114 13.888 1.00 0.00 C ATOM 250 CG HIS A 16 -4.369 2.063 14.374 1.00 0.00 C ATOM 251 ND1 HIS A 16 -3.795 1.133 13.521 1.00 0.00 N ATOM 252 CD2 HIS A 16 -3.869 1.783 15.623 1.00 0.00 C ATOM 253 CE1 HIS A 16 -2.993 0.345 14.260 1.00 0.00 C ATOM 254 NE2 HIS A 16 -2.999 0.699 15.548 1.00 0.00 N ATOM 0 H HIS A 16 -5.785 2.052 11.631 1.00 0.00 H new ATOM 0 HA HIS A 16 -6.962 1.775 14.298 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -4.908 3.638 13.030 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -5.495 3.859 14.667 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -3.952 1.060 12.516 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.114 2.322 16.526 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -2.414 -0.475 13.860 1.00 0.00 H new ATOM 262 N ASN A 17 -8.349 3.535 12.146 1.00 0.00 N ATOM 263 CA ASN A 17 -9.398 4.506 11.859 1.00 0.00 C ATOM 264 C ASN A 17 -8.858 5.923 11.971 1.00 0.00 C ATOM 265 O ASN A 17 -9.319 6.706 12.802 1.00 0.00 O ATOM 266 CB ASN A 17 -10.560 4.324 12.838 1.00 0.00 C ATOM 267 CG ASN A 17 -11.780 5.096 12.344 1.00 0.00 C ATOM 268 OD1 ASN A 17 -11.903 5.363 11.149 1.00 0.00 O ATOM 269 ND2 ASN A 17 -12.693 5.468 13.199 1.00 0.00 N ATOM 0 H ASN A 17 -8.145 2.892 11.381 1.00 0.00 H new ATOM 0 HA ASN A 17 -9.751 4.342 10.841 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -10.803 3.266 12.935 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -10.272 4.677 13.828 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -13.513 5.982 12.878 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -12.587 5.244 14.188 1.00 0.00 H new ATOM 276 N LEU A 18 -7.877 6.249 11.132 1.00 0.00 N ATOM 277 CA LEU A 18 -7.270 7.583 11.144 1.00 0.00 C ATOM 278 C LEU A 18 -7.199 8.153 9.731 1.00 0.00 C ATOM 279 O LEU A 18 -7.050 7.413 8.758 1.00 0.00 O ATOM 280 CB LEU A 18 -5.862 7.499 11.732 1.00 0.00 C ATOM 281 CG LEU A 18 -5.931 6.921 13.152 1.00 0.00 C ATOM 282 CD1 LEU A 18 -4.515 6.621 13.650 1.00 0.00 C ATOM 283 CD2 LEU A 18 -6.602 7.927 14.099 1.00 0.00 C ATOM 0 H LEU A 18 -7.485 5.613 10.438 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.886 8.241 11.756 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.231 6.871 11.103 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.406 8.489 11.753 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.517 6.002 13.134 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -4.563 6.210 14.659 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -4.041 5.898 12.986 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.930 7.541 13.660 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -6.646 7.507 15.104 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -6.024 8.851 14.117 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.613 8.138 13.749 1.00 0.00 H new ATOM 295 N GLU A 19 -7.303 9.476 9.628 1.00 0.00 N ATOM 296 CA GLU A 19 -7.248 10.141 8.335 1.00 0.00 C ATOM 297 C GLU A 19 -6.064 9.629 7.538 1.00 0.00 C ATOM 298 O GLU A 19 -4.955 9.497 8.061 1.00 0.00 O ATOM 299 CB GLU A 19 -7.122 11.652 8.535 1.00 0.00 C ATOM 300 CG GLU A 19 -8.386 12.188 9.211 1.00 0.00 C ATOM 301 CD GLU A 19 -9.585 12.030 8.282 1.00 0.00 C ATOM 302 OE1 GLU A 19 -9.369 11.917 7.086 1.00 0.00 O ATOM 303 OE2 GLU A 19 -10.699 12.021 8.778 1.00 0.00 O1- ATOM 0 H GLU A 19 -7.425 10.104 10.423 1.00 0.00 H new ATOM 0 HA GLU A 19 -8.165 9.926 7.786 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.248 11.876 9.146 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -6.974 12.145 7.574 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.565 11.651 10.143 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.252 13.239 9.469 1.00 0.00 H new ATOM 310 N LEU A 20 -6.303 9.336 6.269 1.00 0.00 N ATOM 311 CA LEU A 20 -5.249 8.826 5.405 1.00 0.00 C ATOM 312 C LEU A 20 -3.987 9.681 5.523 1.00 0.00 C ATOM 313 O LEU A 20 -4.065 10.884 5.780 1.00 0.00 O ATOM 314 CB LEU A 20 -5.724 8.814 3.942 1.00 0.00 C ATOM 315 CG LEU A 20 -6.596 7.582 3.693 1.00 0.00 C ATOM 316 CD1 LEU A 20 -7.790 7.604 4.648 1.00 0.00 C ATOM 317 CD2 LEU A 20 -7.095 7.594 2.248 1.00 0.00 C ATOM 0 H LEU A 20 -7.211 9.442 5.817 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.015 7.809 5.721 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.289 9.721 3.725 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.865 8.805 3.271 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.010 6.679 3.865 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.413 6.727 4.472 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.433 7.595 5.678 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -8.377 8.506 4.476 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -7.716 6.716 2.070 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.682 8.496 2.073 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.243 7.579 1.569 1.00 0.00 H new ATOM 329 N PRO A 21 -2.835 9.088 5.332 1.00 0.00 N ATOM 330 CA PRO A 21 -1.535 9.815 5.408 1.00 0.00 C ATOM 331 C PRO A 21 -1.340 10.757 4.227 1.00 0.00 C ATOM 332 O PRO A 21 -1.868 10.525 3.140 1.00 0.00 O ATOM 333 CB PRO A 21 -0.489 8.687 5.391 1.00 0.00 C ATOM 334 CG PRO A 21 -1.155 7.549 4.683 1.00 0.00 C ATOM 335 CD PRO A 21 -2.642 7.659 5.019 1.00 0.00 C ATOM 0 HA PRO A 21 -1.468 10.450 6.291 1.00 0.00 H new ATOM 0 HB2 PRO A 21 0.418 8.998 4.872 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -0.197 8.405 6.402 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -0.992 7.610 3.607 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -0.750 6.593 5.013 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.264 7.347 4.180 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -2.907 7.026 5.866 1.00 0.00 H new ATOM 343 N VAL A 22 -0.566 11.816 4.448 1.00 0.00 N ATOM 344 CA VAL A 22 -0.286 12.786 3.390 1.00 0.00 C ATOM 345 C VAL A 22 1.218 13.030 3.275 1.00 0.00 C ATOM 346 O VAL A 22 1.887 13.321 4.262 1.00 0.00 O ATOM 347 CB VAL A 22 -1.003 14.109 3.694 1.00 0.00 C ATOM 348 CG1 VAL A 22 -0.562 15.178 2.691 1.00 0.00 C ATOM 349 CG2 VAL A 22 -2.516 13.907 3.595 1.00 0.00 C ATOM 0 H VAL A 22 -0.124 12.025 5.343 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.650 12.386 2.444 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.746 14.434 4.702 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.073 16.115 2.910 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.515 15.326 2.767 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.814 14.855 1.681 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.024 14.847 3.811 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.774 13.578 2.588 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.830 13.151 4.315 1.00 0.00 H new ATOM 359 N TYR A 23 1.734 12.914 2.055 1.00 0.00 N ATOM 360 CA TYR A 23 3.153 13.127 1.795 1.00 0.00 C ATOM 361 C TYR A 23 3.372 14.471 1.117 1.00 0.00 C ATOM 362 O TYR A 23 2.497 14.976 0.415 1.00 0.00 O ATOM 363 CB TYR A 23 3.693 12.019 0.913 1.00 0.00 C ATOM 364 CG TYR A 23 3.680 10.719 1.682 1.00 0.00 C ATOM 365 CD1 TYR A 23 2.468 10.096 1.979 1.00 0.00 C ATOM 366 CD2 TYR A 23 4.881 10.141 2.091 1.00 0.00 C ATOM 367 CE1 TYR A 23 2.457 8.893 2.689 1.00 0.00 C ATOM 368 CE2 TYR A 23 4.878 8.936 2.801 1.00 0.00 C ATOM 369 CZ TYR A 23 3.663 8.307 3.101 1.00 0.00 C ATOM 370 OH TYR A 23 3.652 7.116 3.801 1.00 0.00 O ATOM 0 H TYR A 23 1.188 12.673 1.228 1.00 0.00 H new ATOM 0 HA TYR A 23 3.683 13.120 2.747 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.087 11.928 0.012 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.708 12.255 0.592 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.538 10.544 1.660 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.818 10.626 1.859 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.518 8.413 2.921 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.810 8.492 3.117 1.00 0.00 H new ATOM 0 HH TYR A 23 4.148 6.437 3.299 1.00 0.00 H new ATOM 380 N ALA A 24 4.554 15.047 1.323 1.00 0.00 N ATOM 381 CA ALA A 24 4.895 16.336 0.711 1.00 0.00 C ATOM 382 C ALA A 24 6.197 16.202 -0.054 1.00 0.00 C ATOM 383 O ALA A 24 7.163 15.647 0.454 1.00 0.00 O ATOM 384 CB ALA A 24 5.034 17.415 1.786 1.00 0.00 C ATOM 0 H ALA A 24 5.290 14.647 1.905 1.00 0.00 H new ATOM 0 HA ALA A 24 4.098 16.627 0.027 1.00 0.00 H new ATOM 0 HB1 ALA A 24 5.287 18.366 1.317 1.00 0.00 H new ATOM 0 HB2 ALA A 24 4.092 17.516 2.324 1.00 0.00 H new ATOM 0 HB3 ALA A 24 5.822 17.134 2.484 1.00 0.00 H new ATOM 390 N ASN A 25 6.222 16.701 -1.287 1.00 0.00 N ATOM 391 CA ASN A 25 7.418 16.609 -2.126 1.00 0.00 C ATOM 392 C ASN A 25 8.050 17.977 -2.320 1.00 0.00 C ATOM 393 O ASN A 25 7.358 18.965 -2.570 1.00 0.00 O ATOM 394 CB ASN A 25 7.032 16.043 -3.495 1.00 0.00 C ATOM 395 CG ASN A 25 6.547 14.603 -3.351 1.00 0.00 C ATOM 396 OD1 ASN A 25 5.940 14.054 -4.270 1.00 0.00 O ATOM 397 ND2 ASN A 25 6.778 13.957 -2.240 1.00 0.00 N ATOM 0 H ASN A 25 5.432 17.172 -1.728 1.00 0.00 H new ATOM 0 HA ASN A 25 8.137 15.956 -1.632 1.00 0.00 H new ATOM 0 HB2 ASN A 25 6.249 16.655 -3.942 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.889 16.080 -4.167 1.00 0.00 H new ATOM 0 HD21 ASN A 25 6.455 12.995 -2.133 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.281 14.414 -1.480 1.00 0.00 H new ATOM 404 N GLU A 26 9.377 18.029 -2.212 1.00 0.00 N ATOM 405 CA GLU A 26 10.108 19.285 -2.389 1.00 0.00 C ATOM 406 C GLU A 26 11.391 19.036 -3.173 1.00 0.00 C ATOM 407 O GLU A 26 11.975 17.954 -3.092 1.00 0.00 O ATOM 408 CB GLU A 26 10.443 19.896 -1.030 1.00 0.00 C ATOM 409 CG GLU A 26 9.149 20.321 -0.334 1.00 0.00 C ATOM 410 CD GLU A 26 9.463 20.864 1.054 1.00 0.00 C ATOM 411 OE1 GLU A 26 10.626 20.855 1.423 1.00 0.00 O ATOM 412 OE2 GLU A 26 8.537 21.282 1.728 1.00 0.00 O1- ATOM 0 H GLU A 26 9.966 17.222 -2.004 1.00 0.00 H new ATOM 0 HA GLU A 26 9.479 19.980 -2.945 1.00 0.00 H new ATOM 0 HB2 GLU A 26 10.979 19.173 -0.416 1.00 0.00 H new ATOM 0 HB3 GLU A 26 11.100 20.756 -1.157 1.00 0.00 H new ATOM 0 HG2 GLU A 26 8.640 21.082 -0.926 1.00 0.00 H new ATOM 0 HG3 GLU A 26 8.471 19.471 -0.257 1.00 0.00 H new ATOM 419 N ARG A 27 11.831 20.040 -3.936 1.00 0.00 N ATOM 420 CA ARG A 27 13.045 19.920 -4.737 1.00 0.00 C ATOM 421 C ARG A 27 14.003 21.049 -4.387 1.00 0.00 C ATOM 422 O ARG A 27 13.623 22.221 -4.385 1.00 0.00 O ATOM 423 CB ARG A 27 12.697 19.973 -6.223 1.00 0.00 C ATOM 424 CG ARG A 27 13.969 19.764 -7.043 1.00 0.00 C ATOM 425 CD ARG A 27 13.618 19.718 -8.530 1.00 0.00 C ATOM 426 NE ARG A 27 13.118 21.016 -8.969 1.00 0.00 N ATOM 427 CZ ARG A 27 12.665 21.193 -10.206 1.00 0.00 C ATOM 428 NH1 ARG A 27 12.662 20.197 -11.049 1.00 0.00 N ATOM 429 NH2 ARG A 27 12.225 22.364 -10.578 1.00 0.00 N1+ ATOM 0 H ARG A 27 11.363 20.943 -4.014 1.00 0.00 H new ATOM 0 HA ARG A 27 13.523 18.965 -4.521 1.00 0.00 H new ATOM 0 HB2 ARG A 27 11.963 19.204 -6.465 1.00 0.00 H new ATOM 0 HB3 ARG A 27 12.245 20.934 -6.469 1.00 0.00 H new ATOM 0 HG2 ARG A 27 14.675 20.572 -6.850 1.00 0.00 H new ATOM 0 HG3 ARG A 27 14.457 18.836 -6.745 1.00 0.00 H new ATOM 0 HD2 ARG A 27 14.499 19.444 -9.111 1.00 0.00 H new ATOM 0 HD3 ARG A 27 12.866 18.950 -8.710 1.00 0.00 H new ATOM 0 HE ARG A 27 13.116 21.800 -8.317 1.00 0.00 H new ATOM 0 HH11 ARG A 27 13.007 19.282 -10.759 1.00 0.00 H new ATOM 0 HH12 ARG A 27 12.314 20.333 -11.998 1.00 0.00 H new ATOM 0 HH21 ARG A 27 12.229 23.143 -9.920 1.00 0.00 H new ATOM 0 HH22 ARG A 27 11.877 22.500 -11.527 1.00 0.00 H new ATOM 534 N ARG A 35 18.300 17.580 -5.093 1.00 0.00 N ATOM 535 CA ARG A 35 17.966 16.658 -4.009 1.00 0.00 C ATOM 536 C ARG A 35 16.474 16.704 -3.752 1.00 0.00 C ATOM 537 O ARG A 35 15.848 17.759 -3.893 1.00 0.00 O ATOM 538 CB ARG A 35 18.718 17.047 -2.740 1.00 0.00 C ATOM 539 CG ARG A 35 20.219 16.914 -2.987 1.00 0.00 C ATOM 540 CD ARG A 35 20.982 17.370 -1.746 1.00 0.00 C ATOM 541 NE ARG A 35 22.419 17.299 -1.983 1.00 0.00 N ATOM 542 CZ ARG A 35 23.087 16.162 -1.829 1.00 0.00 C ATOM 543 NH1 ARG A 35 22.456 15.080 -1.461 1.00 0.00 N ATOM 544 NH2 ARG A 35 24.374 16.126 -2.046 1.00 0.00 N1+ ATOM 0 HA ARG A 35 18.257 15.647 -4.296 1.00 0.00 H new ATOM 0 HB2 ARG A 35 18.473 18.071 -2.457 1.00 0.00 H new ATOM 0 HB3 ARG A 35 18.415 16.406 -1.912 1.00 0.00 H new ATOM 0 HG2 ARG A 35 20.469 15.879 -3.221 1.00 0.00 H new ATOM 0 HG3 ARG A 35 20.511 17.515 -3.848 1.00 0.00 H new ATOM 0 HD2 ARG A 35 20.698 18.391 -1.491 1.00 0.00 H new ATOM 0 HD3 ARG A 35 20.715 16.743 -0.895 1.00 0.00 H new ATOM 0 HE ARG A 35 22.920 18.139 -2.273 1.00 0.00 H new ATOM 0 HH11 ARG A 35 21.450 15.109 -1.292 1.00 0.00 H new ATOM 0 HH12 ARG A 35 22.968 14.206 -1.342 1.00 0.00 H new ATOM 0 HH21 ARG A 35 24.866 16.972 -2.334 1.00 0.00 H new ATOM 0 HH22 ARG A 35 24.887 15.252 -1.928 1.00 0.00 H new ATOM 558 N PHE A 36 15.891 15.564 -3.390 1.00 0.00 N ATOM 559 CA PHE A 36 14.452 15.503 -3.140 1.00 0.00 C ATOM 560 C PHE A 36 14.141 15.272 -1.674 1.00 0.00 C ATOM 561 O PHE A 36 14.334 14.189 -1.151 1.00 0.00 O ATOM 562 CB PHE A 36 13.858 14.342 -3.934 1.00 0.00 C ATOM 563 CG PHE A 36 14.071 14.574 -5.401 1.00 0.00 C ATOM 564 CD1 PHE A 36 13.122 15.283 -6.125 1.00 0.00 C ATOM 565 CD2 PHE A 36 15.218 14.089 -6.032 1.00 0.00 C ATOM 566 CE1 PHE A 36 13.306 15.507 -7.489 1.00 0.00 C ATOM 567 CE2 PHE A 36 15.410 14.311 -7.395 1.00 0.00 C ATOM 568 CZ PHE A 36 14.452 15.017 -8.133 1.00 0.00 C ATOM 0 H PHE A 36 16.384 14.680 -3.264 1.00 0.00 H new ATOM 0 HA PHE A 36 14.024 16.459 -3.443 1.00 0.00 H new ATOM 0 HB2 PHE A 36 14.326 13.405 -3.632 1.00 0.00 H new ATOM 0 HB3 PHE A 36 12.793 14.250 -3.721 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.240 15.662 -5.631 1.00 0.00 H new ATOM 0 HD2 PHE A 36 15.956 13.542 -5.465 1.00 0.00 H new ATOM 0 HE1 PHE A 36 12.566 16.058 -8.050 1.00 0.00 H new ATOM 0 HE2 PHE A 36 16.299 13.938 -7.882 1.00 0.00 H new ATOM 0 HZ PHE A 36 14.594 15.183 -9.191 1.00 0.00 H new ATOM 578 N ARG A 37 13.667 16.313 -1.008 1.00 0.00 N ATOM 579 CA ARG A 37 13.334 16.213 0.414 1.00 0.00 C ATOM 580 C ARG A 37 11.832 16.040 0.559 1.00 0.00 C ATOM 581 O ARG A 37 11.062 16.969 0.315 1.00 0.00 O ATOM 582 CB ARG A 37 13.776 17.483 1.158 1.00 0.00 C ATOM 583 CG ARG A 37 15.297 17.609 1.095 1.00 0.00 C ATOM 584 CD ARG A 37 15.734 18.890 1.802 1.00 0.00 C ATOM 585 NE ARG A 37 17.178 19.060 1.690 1.00 0.00 N ATOM 586 CZ ARG A 37 17.792 20.108 2.228 1.00 0.00 C ATOM 587 NH1 ARG A 37 17.100 21.009 2.872 1.00 0.00 N ATOM 588 NH2 ARG A 37 19.085 20.237 2.112 1.00 0.00 N1+ ATOM 0 H ARG A 37 13.503 17.232 -1.420 1.00 0.00 H new ATOM 0 HA ARG A 37 13.854 15.357 0.844 1.00 0.00 H new ATOM 0 HB2 ARG A 37 13.309 18.360 0.710 1.00 0.00 H new ATOM 0 HB3 ARG A 37 13.447 17.442 2.196 1.00 0.00 H new ATOM 0 HG2 ARG A 37 15.764 16.744 1.566 1.00 0.00 H new ATOM 0 HG3 ARG A 37 15.628 17.623 0.057 1.00 0.00 H new ATOM 0 HD2 ARG A 37 15.224 19.748 1.363 1.00 0.00 H new ATOM 0 HD3 ARG A 37 15.446 18.851 2.852 1.00 0.00 H new ATOM 0 HE ARG A 37 17.727 18.361 1.189 1.00 0.00 H new ATOM 0 HH11 ARG A 37 16.089 20.908 2.962 1.00 0.00 H new ATOM 0 HH12 ARG A 37 17.571 21.814 3.285 1.00 0.00 H new ATOM 0 HH21 ARG A 37 19.625 19.533 1.608 1.00 0.00 H new ATOM 0 HH22 ARG A 37 19.556 21.042 2.525 1.00 0.00 H new ATOM 602 N CYS A 38 11.413 14.837 0.937 1.00 0.00 N ATOM 603 CA CYS A 38 9.986 14.542 1.094 1.00 0.00 C ATOM 604 C CYS A 38 9.639 14.316 2.554 1.00 0.00 C ATOM 605 O CYS A 38 10.346 13.604 3.268 1.00 0.00 O ATOM 606 CB CYS A 38 9.623 13.291 0.295 1.00 0.00 C ATOM 607 SG CYS A 38 7.829 13.072 0.275 1.00 0.00 S ATOM 0 H CYS A 38 12.033 14.053 1.140 1.00 0.00 H new ATOM 0 HA CYS A 38 9.420 15.397 0.724 1.00 0.00 H new ATOM 0 HB2 CYS A 38 9.999 13.378 -0.724 1.00 0.00 H new ATOM 0 HB3 CYS A 38 10.100 12.416 0.736 1.00 0.00 H new ATOM 0 HG CYS A 38 7.251 14.204 0.547 1.00 0.00 H new ATOM 613 N ASN A 39 8.546 14.927 2.994 1.00 0.00 N ATOM 614 CA ASN A 39 8.094 14.787 4.379 1.00 0.00 C ATOM 615 C ASN A 39 6.785 14.018 4.429 1.00 0.00 C ATOM 616 O ASN A 39 6.051 13.959 3.440 1.00 0.00 O ATOM 617 CB ASN A 39 7.904 16.163 5.017 1.00 0.00 C ATOM 618 CG ASN A 39 9.262 16.806 5.266 1.00 0.00 C ATOM 619 OD1 ASN A 39 10.280 16.115 5.301 1.00 0.00 O ATOM 620 ND2 ASN A 39 9.339 18.096 5.440 1.00 0.00 N ATOM 0 H ASN A 39 7.955 15.524 2.416 1.00 0.00 H new ATOM 0 HA ASN A 39 8.854 14.238 4.935 1.00 0.00 H new ATOM 0 HB2 ASN A 39 7.305 16.798 4.364 1.00 0.00 H new ATOM 0 HB3 ASN A 39 7.359 16.067 5.956 1.00 0.00 H new ATOM 0 HD21 ASN A 39 10.245 18.535 5.606 1.00 0.00 H new ATOM 0 HD22 ASN A 39 8.494 18.666 5.410 1.00 0.00 H new ATOM 627 N VAL A 40 6.492 13.421 5.582 1.00 0.00 N ATOM 628 CA VAL A 40 5.260 12.647 5.751 1.00 0.00 C ATOM 629 C VAL A 40 4.440 13.206 6.905 1.00 0.00 C ATOM 630 O VAL A 40 4.899 13.246 8.042 1.00 0.00 O ATOM 631 CB VAL A 40 5.602 11.179 6.030 1.00 0.00 C ATOM 632 CG1 VAL A 40 6.564 11.086 7.222 1.00 0.00 C ATOM 633 CG2 VAL A 40 4.319 10.407 6.348 1.00 0.00 C ATOM 0 H VAL A 40 7.086 13.457 6.410 1.00 0.00 H new ATOM 0 HA VAL A 40 4.676 12.716 4.834 1.00 0.00 H new ATOM 0 HB VAL A 40 6.079 10.748 5.150 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.803 10.040 7.416 1.00 0.00 H new ATOM 0 HG12 VAL A 40 7.480 11.632 6.994 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.093 11.520 8.104 1.00 0.00 H new ATOM 0 HG21 VAL A 40 4.562 9.363 6.546 1.00 0.00 H new ATOM 0 HG22 VAL A 40 3.841 10.841 7.226 1.00 0.00 H new ATOM 0 HG23 VAL A 40 3.639 10.466 5.498 1.00 0.00 H new ATOM 643 N THR A 41 3.219 13.626 6.603 1.00 0.00 N ATOM 644 CA THR A 41 2.333 14.179 7.629 1.00 0.00 C ATOM 645 C THR A 41 1.400 13.104 8.165 1.00 0.00 C ATOM 646 O THR A 41 0.634 12.502 7.412 1.00 0.00 O ATOM 647 CB THR A 41 1.505 15.320 7.041 1.00 0.00 C ATOM 648 OG1 THR A 41 2.373 16.359 6.613 1.00 0.00 O ATOM 649 CG2 THR A 41 0.547 15.860 8.105 1.00 0.00 C ATOM 0 H THR A 41 2.818 13.597 5.666 1.00 0.00 H new ATOM 0 HA THR A 41 2.947 14.556 8.447 1.00 0.00 H new ATOM 0 HB THR A 41 0.930 14.952 6.191 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.844 17.092 6.234 1.00 0.00 H new ATOM 0 HG21 THR A 41 -0.043 16.674 7.684 1.00 0.00 H new ATOM 0 HG22 THR A 41 -0.119 15.062 8.434 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.119 16.229 8.956 1.00 0.00 H new ATOM 657 N PHE A 42 1.467 12.864 9.475 1.00 0.00 N ATOM 658 CA PHE A 42 0.615 11.853 10.094 1.00 0.00 C ATOM 659 C PHE A 42 0.190 12.310 11.490 1.00 0.00 C ATOM 660 O PHE A 42 1.017 12.745 12.290 1.00 0.00 O ATOM 661 CB PHE A 42 1.379 10.518 10.195 1.00 0.00 C ATOM 662 CG PHE A 42 0.404 9.364 10.127 1.00 0.00 C ATOM 663 CD1 PHE A 42 -0.362 9.186 8.975 1.00 0.00 C ATOM 664 CD2 PHE A 42 0.261 8.483 11.204 1.00 0.00 C ATOM 665 CE1 PHE A 42 -1.274 8.134 8.889 1.00 0.00 C ATOM 666 CE2 PHE A 42 -0.651 7.425 11.120 1.00 0.00 C ATOM 667 CZ PHE A 42 -1.417 7.251 9.965 1.00 0.00 C ATOM 0 H PHE A 42 2.093 13.349 10.118 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.274 11.714 9.479 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.105 10.441 9.385 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.939 10.479 11.129 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -0.248 9.867 8.144 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.852 8.619 12.097 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -1.867 8.002 7.996 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -0.763 6.742 11.949 1.00 0.00 H new ATOM 0 HZ PHE A 42 -2.120 6.434 9.902 1.00 0.00 H new ATOM 677 N CYS A 43 -1.099 12.198 11.779 1.00 0.00 N ATOM 678 CA CYS A 43 -1.618 12.597 13.079 1.00 0.00 C ATOM 679 C CYS A 43 -1.130 13.991 13.454 1.00 0.00 C ATOM 680 O CYS A 43 -0.936 14.298 14.631 1.00 0.00 O ATOM 681 CB CYS A 43 -1.182 11.592 14.146 1.00 0.00 C ATOM 682 SG CYS A 43 -1.953 12.022 15.728 1.00 0.00 S ATOM 0 H CYS A 43 -1.801 11.836 11.134 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.706 12.616 13.022 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.470 10.583 13.851 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.096 11.597 14.244 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.826 13.298 15.940 1.00 0.00 H new ATOM 688 N GLY A 44 -0.944 14.837 12.447 1.00 0.00 N ATOM 689 CA GLY A 44 -0.489 16.202 12.682 1.00 0.00 C ATOM 690 C GLY A 44 0.996 16.244 13.024 1.00 0.00 C ATOM 691 O GLY A 44 1.440 17.102 13.784 1.00 0.00 O ATOM 0 H GLY A 44 -1.100 14.604 11.466 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.677 16.807 11.795 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -1.064 16.643 13.496 1.00 0.00 H new ATOM 695 N GLN A 45 1.756 15.308 12.465 1.00 0.00 N ATOM 696 CA GLN A 45 3.196 15.246 12.716 1.00 0.00 C ATOM 697 C GLN A 45 3.948 15.040 11.413 1.00 0.00 C ATOM 698 O GLN A 45 3.629 14.136 10.640 1.00 0.00 O ATOM 699 CB GLN A 45 3.508 14.107 13.679 1.00 0.00 C ATOM 700 CG GLN A 45 2.884 14.405 15.042 1.00 0.00 C ATOM 701 CD GLN A 45 3.160 13.256 16.004 1.00 0.00 C ATOM 702 OE1 GLN A 45 2.740 12.125 15.759 1.00 0.00 O ATOM 703 NE2 GLN A 45 3.848 13.479 17.091 1.00 0.00 N ATOM 0 H GLN A 45 1.404 14.585 11.838 1.00 0.00 H new ATOM 0 HA GLN A 45 3.515 16.188 13.162 1.00 0.00 H new ATOM 0 HB2 GLN A 45 3.118 13.168 13.286 1.00 0.00 H new ATOM 0 HB3 GLN A 45 4.587 13.987 13.780 1.00 0.00 H new ATOM 0 HG2 GLN A 45 3.293 15.332 15.443 1.00 0.00 H new ATOM 0 HG3 GLN A 45 1.809 14.550 14.935 1.00 0.00 H new ATOM 0 HE21 GLN A 45 4.195 14.417 17.292 1.00 0.00 H new ATOM 0 HE22 GLN A 45 4.039 12.715 17.740 1.00 0.00 H new ATOM 712 N THR A 46 4.949 15.886 11.170 1.00 0.00 N ATOM 713 CA THR A 46 5.743 15.793 9.946 1.00 0.00 C ATOM 714 C THR A 46 7.138 15.257 10.239 1.00 0.00 C ATOM 715 O THR A 46 7.978 15.956 10.802 1.00 0.00 O ATOM 716 CB THR A 46 5.858 17.174 9.297 1.00 0.00 C ATOM 717 OG1 THR A 46 6.461 18.076 10.212 1.00 0.00 O ATOM 718 CG2 THR A 46 4.465 17.682 8.918 1.00 0.00 C ATOM 0 H THR A 46 5.228 16.638 11.800 1.00 0.00 H new ATOM 0 HA THR A 46 5.240 15.104 9.267 1.00 0.00 H new ATOM 0 HB THR A 46 6.471 17.103 8.399 1.00 0.00 H new ATOM 0 HG1 THR A 46 7.120 17.597 10.757 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.550 18.666 8.456 1.00 0.00 H new ATOM 0 HG22 THR A 46 4.004 16.989 8.214 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.848 17.754 9.814 1.00 0.00 H new ATOM 726 N PHE A 47 7.374 14.007 9.851 1.00 0.00 N ATOM 727 CA PHE A 47 8.671 13.372 10.071 1.00 0.00 C ATOM 728 C PHE A 47 9.562 13.564 8.851 1.00 0.00 C ATOM 729 O PHE A 47 9.089 13.522 7.713 1.00 0.00 O ATOM 730 CB PHE A 47 8.493 11.882 10.343 1.00 0.00 C ATOM 731 CG PHE A 47 7.923 11.693 11.728 1.00 0.00 C ATOM 732 CD1 PHE A 47 6.555 11.866 11.942 1.00 0.00 C ATOM 733 CD2 PHE A 47 8.760 11.334 12.792 1.00 0.00 C ATOM 734 CE1 PHE A 47 6.018 11.684 13.224 1.00 0.00 C ATOM 735 CE2 PHE A 47 8.226 11.155 14.073 1.00 0.00 C ATOM 736 CZ PHE A 47 6.854 11.327 14.288 1.00 0.00 C ATOM 0 H PHE A 47 6.687 13.415 9.384 1.00 0.00 H new ATOM 0 HA PHE A 47 9.141 13.838 10.937 1.00 0.00 H new ATOM 0 HB2 PHE A 47 7.828 11.442 9.600 1.00 0.00 H new ATOM 0 HB3 PHE A 47 9.450 11.368 10.258 1.00 0.00 H new ATOM 0 HD1 PHE A 47 5.910 12.140 11.120 1.00 0.00 H new ATOM 0 HD2 PHE A 47 9.818 11.195 12.624 1.00 0.00 H new ATOM 0 HE1 PHE A 47 4.960 11.819 13.391 1.00 0.00 H new ATOM 0 HE2 PHE A 47 8.872 10.884 14.895 1.00 0.00 H new ATOM 0 HZ PHE A 47 6.440 11.184 15.275 1.00 0.00 H new ATOM 746 N GLN A 48 10.851 13.780 9.093 1.00 0.00 N ATOM 747 CA GLN A 48 11.810 13.986 8.006 1.00 0.00 C ATOM 748 C GLN A 48 13.105 13.239 8.293 1.00 0.00 C ATOM 749 O GLN A 48 13.389 12.887 9.437 1.00 0.00 O ATOM 750 CB GLN A 48 12.104 15.478 7.841 1.00 0.00 C ATOM 751 CG GLN A 48 12.651 16.040 9.155 1.00 0.00 C ATOM 752 CD GLN A 48 12.818 17.551 9.042 1.00 0.00 C ATOM 753 OE1 GLN A 48 11.979 18.228 8.448 1.00 0.00 O ATOM 754 NE2 GLN A 48 13.859 18.125 9.582 1.00 0.00 N ATOM 0 H GLN A 48 11.258 13.817 10.028 1.00 0.00 H new ATOM 0 HA GLN A 48 11.375 13.601 7.084 1.00 0.00 H new ATOM 0 HB2 GLN A 48 12.827 15.630 7.039 1.00 0.00 H new ATOM 0 HB3 GLN A 48 11.196 16.009 7.556 1.00 0.00 H new ATOM 0 HG2 GLN A 48 11.973 15.800 9.974 1.00 0.00 H new ATOM 0 HG3 GLN A 48 13.609 15.576 9.389 1.00 0.00 H new ATOM 0 HE21 GLN A 48 14.553 17.563 10.074 1.00 0.00 H new ATOM 0 HE22 GLN A 48 13.978 19.136 9.512 1.00 0.00 H new ATOM 763 N SER A 49 13.886 12.997 7.245 1.00 0.00 N ATOM 764 CA SER A 49 15.156 12.286 7.390 1.00 0.00 C ATOM 765 C SER A 49 16.318 13.270 7.401 1.00 0.00 C ATOM 766 O SER A 49 16.181 14.411 6.959 1.00 0.00 O ATOM 767 CB SER A 49 15.334 11.300 6.236 1.00 0.00 C ATOM 768 OG SER A 49 16.398 10.409 6.545 1.00 0.00 O ATOM 0 H SER A 49 13.666 13.280 6.290 1.00 0.00 H new ATOM 0 HA SER A 49 15.143 11.743 8.335 1.00 0.00 H new ATOM 0 HB2 SER A 49 14.412 10.742 6.073 1.00 0.00 H new ATOM 0 HB3 SER A 49 15.550 11.837 5.312 1.00 0.00 H new ATOM 0 HG SER A 49 16.516 9.773 5.809 1.00 0.00 H new ATOM 774 N SER A 50 17.463 12.822 7.905 1.00 0.00 N ATOM 775 CA SER A 50 18.650 13.671 7.966 1.00 0.00 C ATOM 776 C SER A 50 19.489 13.509 6.705 1.00 0.00 C ATOM 777 O SER A 50 20.478 14.215 6.514 1.00 0.00 O ATOM 778 CB SER A 50 19.491 13.303 9.187 1.00 0.00 C ATOM 779 OG SER A 50 19.998 11.985 9.031 1.00 0.00 O ATOM 0 H SER A 50 17.595 11.881 8.276 1.00 0.00 H new ATOM 0 HA SER A 50 18.327 14.709 8.045 1.00 0.00 H new ATOM 0 HB2 SER A 50 20.313 14.009 9.302 1.00 0.00 H new ATOM 0 HB3 SER A 50 18.886 13.367 10.092 1.00 0.00 H new ATOM 0 HG SER A 50 20.539 11.748 9.813 1.00 0.00 H new ATOM 785 N GLU A 51 19.091 12.569 5.848 1.00 0.00 N ATOM 786 CA GLU A 51 19.814 12.309 4.601 1.00 0.00 C ATOM 787 C GLU A 51 18.922 12.585 3.401 1.00 0.00 C ATOM 788 O GLU A 51 17.731 12.277 3.410 1.00 0.00 O ATOM 789 CB GLU A 51 20.286 10.852 4.564 1.00 0.00 C ATOM 790 CG GLU A 51 21.288 10.609 5.703 1.00 0.00 C ATOM 791 CD GLU A 51 20.547 10.368 7.014 1.00 0.00 C ATOM 792 OE1 GLU A 51 19.332 10.486 7.017 1.00 0.00 O ATOM 793 OE2 GLU A 51 21.202 10.058 7.994 1.00 0.00 O1- ATOM 0 H GLU A 51 18.274 11.976 5.993 1.00 0.00 H new ATOM 0 HA GLU A 51 20.678 12.972 4.558 1.00 0.00 H new ATOM 0 HB2 GLU A 51 19.434 10.180 4.665 1.00 0.00 H new ATOM 0 HB3 GLU A 51 20.752 10.634 3.603 1.00 0.00 H new ATOM 0 HG2 GLU A 51 21.915 9.749 5.468 1.00 0.00 H new ATOM 0 HG3 GLU A 51 21.950 11.469 5.804 1.00 0.00 H new ATOM 800 N PHE A 52 19.512 13.184 2.378 1.00 0.00 N ATOM 801 CA PHE A 52 18.772 13.526 1.167 1.00 0.00 C ATOM 802 C PHE A 52 18.929 12.424 0.137 1.00 0.00 C ATOM 803 O PHE A 52 19.981 11.790 0.034 1.00 0.00 O ATOM 804 CB PHE A 52 19.280 14.855 0.576 1.00 0.00 C ATOM 805 CG PHE A 52 20.047 15.603 1.632 1.00 0.00 C ATOM 806 CD1 PHE A 52 21.323 15.170 1.964 1.00 0.00 C ATOM 807 CD2 PHE A 52 19.490 16.706 2.262 1.00 0.00 C ATOM 808 CE1 PHE A 52 22.069 15.853 2.941 1.00 0.00 C ATOM 809 CE2 PHE A 52 20.220 17.395 3.242 1.00 0.00 C ATOM 810 CZ PHE A 52 21.511 16.969 3.584 1.00 0.00 C ATOM 0 H PHE A 52 20.498 13.444 2.359 1.00 0.00 H new ATOM 0 HA PHE A 52 17.719 13.636 1.428 1.00 0.00 H new ATOM 0 HB2 PHE A 52 19.918 14.663 -0.287 1.00 0.00 H new ATOM 0 HB3 PHE A 52 18.441 15.455 0.225 1.00 0.00 H new ATOM 0 HD1 PHE A 52 21.744 14.306 1.471 1.00 0.00 H new ATOM 0 HD2 PHE A 52 18.495 17.034 1.998 1.00 0.00 H new ATOM 0 HE1 PHE A 52 23.065 15.521 3.195 1.00 0.00 H new ATOM 0 HE2 PHE A 52 19.787 18.254 3.733 1.00 0.00 H new ATOM 0 HZ PHE A 52 22.074 17.497 4.339 1.00 0.00 H new ATOM 820 N PHE A 53 17.872 12.212 -0.616 1.00 0.00 N ATOM 821 CA PHE A 53 17.867 11.179 -1.667 1.00 0.00 C ATOM 822 C PHE A 53 17.909 11.815 -3.068 1.00 0.00 C ATOM 823 O PHE A 53 17.359 12.897 -3.285 1.00 0.00 O ATOM 824 CB PHE A 53 16.627 10.276 -1.540 1.00 0.00 C ATOM 825 CG PHE A 53 16.073 10.403 -0.147 1.00 0.00 C ATOM 826 CD1 PHE A 53 15.328 11.530 0.204 1.00 0.00 C ATOM 827 CD2 PHE A 53 16.307 9.403 0.788 1.00 0.00 C ATOM 828 CE1 PHE A 53 14.810 11.658 1.493 1.00 0.00 C ATOM 829 CE2 PHE A 53 15.796 9.532 2.074 1.00 0.00 C ATOM 830 CZ PHE A 53 15.047 10.656 2.433 1.00 0.00 C ATOM 0 H PHE A 53 16.999 12.732 -0.532 1.00 0.00 H new ATOM 0 HA PHE A 53 18.761 10.570 -1.535 1.00 0.00 H new ATOM 0 HB2 PHE A 53 15.874 10.565 -2.273 1.00 0.00 H new ATOM 0 HB3 PHE A 53 16.893 9.239 -1.747 1.00 0.00 H new ATOM 0 HD1 PHE A 53 15.152 12.306 -0.526 1.00 0.00 H new ATOM 0 HD2 PHE A 53 16.883 8.530 0.517 1.00 0.00 H new ATOM 0 HE1 PHE A 53 14.229 12.528 1.761 1.00 0.00 H new ATOM 0 HE2 PHE A 53 15.979 8.756 2.803 1.00 0.00 H new ATOM 0 HZ PHE A 53 14.653 10.748 3.435 1.00 0.00 H new ATOM 840 N PRO A 54 18.542 11.162 -4.017 1.00 0.00 N ATOM 841 CA PRO A 54 18.651 11.674 -5.414 1.00 0.00 C ATOM 842 C PRO A 54 17.370 11.462 -6.217 1.00 0.00 C ATOM 843 O PRO A 54 17.278 11.876 -7.373 1.00 0.00 O ATOM 844 CB PRO A 54 19.812 10.859 -5.997 1.00 0.00 C ATOM 845 CG PRO A 54 19.787 9.556 -5.258 1.00 0.00 C ATOM 846 CD PRO A 54 19.222 9.857 -3.868 1.00 0.00 C ATOM 0 HA PRO A 54 18.816 12.751 -5.446 1.00 0.00 H new ATOM 0 HB2 PRO A 54 19.687 10.706 -7.069 1.00 0.00 H new ATOM 0 HB3 PRO A 54 20.763 11.373 -5.857 1.00 0.00 H new ATOM 0 HG2 PRO A 54 19.167 8.826 -5.779 1.00 0.00 H new ATOM 0 HG3 PRO A 54 20.788 9.131 -5.186 1.00 0.00 H new ATOM 0 HD2 PRO A 54 18.526 9.082 -3.546 1.00 0.00 H new ATOM 0 HD3 PRO A 54 20.014 9.905 -3.120 1.00 0.00 H new ATOM 854 N THR A 55 16.391 10.808 -5.606 1.00 0.00 N ATOM 855 CA THR A 55 15.119 10.534 -6.279 1.00 0.00 C ATOM 856 C THR A 55 13.941 10.853 -5.372 1.00 0.00 C ATOM 857 O THR A 55 14.062 10.840 -4.148 1.00 0.00 O ATOM 858 CB THR A 55 15.074 9.053 -6.691 1.00 0.00 C ATOM 859 OG1 THR A 55 15.737 8.284 -5.704 1.00 0.00 O ATOM 860 CG2 THR A 55 15.770 8.857 -8.038 1.00 0.00 C ATOM 0 H THR A 55 16.448 10.457 -4.650 1.00 0.00 H new ATOM 0 HA THR A 55 15.047 11.169 -7.162 1.00 0.00 H new ATOM 0 HB THR A 55 14.035 8.735 -6.782 1.00 0.00 H new ATOM 0 HG1 THR A 55 16.491 7.809 -6.111 1.00 0.00 H new ATOM 0 HG21 THR A 55 15.731 7.804 -8.318 1.00 0.00 H new ATOM 0 HG22 THR A 55 15.266 9.454 -8.798 1.00 0.00 H new ATOM 0 HG23 THR A 55 16.810 9.173 -7.960 1.00 0.00 H new ATOM 868 N LEU A 56 12.810 11.162 -5.994 1.00 0.00 N ATOM 869 CA LEU A 56 11.620 11.510 -5.236 1.00 0.00 C ATOM 870 C LEU A 56 11.104 10.317 -4.437 1.00 0.00 C ATOM 871 O LEU A 56 11.065 10.346 -3.205 1.00 0.00 O ATOM 872 CB LEU A 56 10.514 11.999 -6.190 1.00 0.00 C ATOM 873 CG LEU A 56 9.936 13.324 -5.682 1.00 0.00 C ATOM 874 CD1 LEU A 56 9.007 13.903 -6.730 1.00 0.00 C ATOM 875 CD2 LEU A 56 9.162 13.084 -4.379 1.00 0.00 C ATOM 0 H LEU A 56 12.694 11.178 -7.007 1.00 0.00 H new ATOM 0 HA LEU A 56 11.888 12.304 -4.539 1.00 0.00 H new ATOM 0 HB2 LEU A 56 10.919 12.130 -7.194 1.00 0.00 H new ATOM 0 HB3 LEU A 56 9.725 11.251 -6.260 1.00 0.00 H new ATOM 0 HG LEU A 56 10.748 14.025 -5.491 1.00 0.00 H new ATOM 0 HD11 LEU A 56 8.595 14.846 -6.370 1.00 0.00 H new ATOM 0 HD12 LEU A 56 9.562 14.078 -7.652 1.00 0.00 H new ATOM 0 HD13 LEU A 56 8.195 13.202 -6.923 1.00 0.00 H new ATOM 0 HD21 LEU A 56 8.752 14.028 -4.020 1.00 0.00 H new ATOM 0 HD22 LEU A 56 8.349 12.382 -4.563 1.00 0.00 H new ATOM 0 HD23 LEU A 56 9.835 12.671 -3.627 1.00 0.00 H new ATOM 887 N LYS A 57 10.685 9.267 -5.138 1.00 0.00 N ATOM 888 CA LYS A 57 10.131 8.096 -4.477 1.00 0.00 C ATOM 889 C LYS A 57 11.067 7.587 -3.400 1.00 0.00 C ATOM 890 O LYS A 57 10.620 7.101 -2.359 1.00 0.00 O ATOM 891 CB LYS A 57 9.908 6.988 -5.519 1.00 0.00 C ATOM 892 CG LYS A 57 11.247 6.612 -6.162 1.00 0.00 C ATOM 893 CD LYS A 57 11.018 5.589 -7.275 1.00 0.00 C ATOM 894 CE LYS A 57 12.360 5.221 -7.911 1.00 0.00 C ATOM 895 NZ LYS A 57 12.143 4.196 -8.971 1.00 0.00 N1+ ATOM 0 H LYS A 57 10.719 9.206 -6.156 1.00 0.00 H new ATOM 0 HA LYS A 57 9.186 8.374 -4.011 1.00 0.00 H new ATOM 0 HB2 LYS A 57 9.462 6.113 -5.045 1.00 0.00 H new ATOM 0 HB3 LYS A 57 9.209 7.328 -6.283 1.00 0.00 H new ATOM 0 HG2 LYS A 57 11.729 7.502 -6.567 1.00 0.00 H new ATOM 0 HG3 LYS A 57 11.919 6.200 -5.409 1.00 0.00 H new ATOM 0 HD2 LYS A 57 10.538 4.698 -6.871 1.00 0.00 H new ATOM 0 HD3 LYS A 57 10.346 6.000 -8.029 1.00 0.00 H new ATOM 0 HE2 LYS A 57 12.828 6.108 -8.338 1.00 0.00 H new ATOM 0 HE3 LYS A 57 13.041 4.836 -7.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 13.055 3.946 -9.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 11.715 3.347 -8.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 11.508 4.579 -9.700 1.00 0.00 H new ATOM 909 N SER A 58 12.363 7.710 -3.638 1.00 0.00 N ATOM 910 CA SER A 58 13.345 7.264 -2.665 1.00 0.00 C ATOM 911 C SER A 58 13.132 7.968 -1.329 1.00 0.00 C ATOM 912 O SER A 58 13.374 7.392 -0.264 1.00 0.00 O ATOM 913 CB SER A 58 14.753 7.551 -3.183 1.00 0.00 C ATOM 914 OG SER A 58 15.054 6.639 -4.231 1.00 0.00 O ATOM 0 H SER A 58 12.756 8.111 -4.489 1.00 0.00 H new ATOM 0 HA SER A 58 13.226 6.191 -2.516 1.00 0.00 H new ATOM 0 HB2 SER A 58 14.819 8.577 -3.546 1.00 0.00 H new ATOM 0 HB3 SER A 58 15.479 7.451 -2.376 1.00 0.00 H new ATOM 0 HG SER A 58 15.484 7.119 -4.969 1.00 0.00 H new ATOM 920 N ALA A 59 12.685 9.216 -1.390 1.00 0.00 N ATOM 921 CA ALA A 59 12.447 9.984 -0.177 1.00 0.00 C ATOM 922 C ALA A 59 11.202 9.489 0.553 1.00 0.00 C ATOM 923 O ALA A 59 11.220 9.295 1.769 1.00 0.00 O ATOM 924 CB ALA A 59 12.278 11.458 -0.531 1.00 0.00 C ATOM 0 H ALA A 59 12.482 9.713 -2.257 1.00 0.00 H new ATOM 0 HA ALA A 59 13.305 9.856 0.483 1.00 0.00 H new ATOM 0 HB1 ALA A 59 12.100 12.032 0.378 1.00 0.00 H new ATOM 0 HB2 ALA A 59 13.183 11.821 -1.018 1.00 0.00 H new ATOM 0 HB3 ALA A 59 11.430 11.575 -1.206 1.00 0.00 H new ATOM 930 N GLU A 60 10.125 9.284 -0.198 1.00 0.00 N ATOM 931 CA GLU A 60 8.875 8.811 0.389 1.00 0.00 C ATOM 932 C GLU A 60 9.086 7.468 1.080 1.00 0.00 C ATOM 933 O GLU A 60 8.469 7.184 2.107 1.00 0.00 O ATOM 934 CB GLU A 60 7.814 8.660 -0.701 1.00 0.00 C ATOM 935 CG GLU A 60 7.432 10.041 -1.237 1.00 0.00 C ATOM 936 CD GLU A 60 6.435 9.900 -2.381 1.00 0.00 C ATOM 937 OE1 GLU A 60 6.027 8.782 -2.651 1.00 0.00 O ATOM 938 OE2 GLU A 60 6.095 10.912 -2.970 1.00 0.00 O1- ATOM 0 H GLU A 60 10.091 9.436 -1.206 1.00 0.00 H new ATOM 0 HA GLU A 60 8.540 9.541 1.126 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.195 8.037 -1.510 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.934 8.158 -0.299 1.00 0.00 H new ATOM 0 HG2 GLU A 60 6.998 10.643 -0.438 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.323 10.565 -1.583 1.00 0.00 H new ATOM 945 N HIS A 61 9.960 6.644 0.510 1.00 0.00 N ATOM 946 CA HIS A 61 10.238 5.333 1.086 1.00 0.00 C ATOM 947 C HIS A 61 10.837 5.469 2.485 1.00 0.00 C ATOM 948 O HIS A 61 10.280 4.968 3.462 1.00 0.00 O ATOM 949 CB HIS A 61 11.214 4.566 0.179 1.00 0.00 C ATOM 950 CG HIS A 61 11.838 3.424 0.943 1.00 0.00 C ATOM 951 ND1 HIS A 61 12.759 3.642 1.957 1.00 0.00 N ATOM 952 CD2 HIS A 61 11.677 2.066 0.867 1.00 0.00 C ATOM 953 CE1 HIS A 61 13.113 2.443 2.448 1.00 0.00 C ATOM 954 NE2 HIS A 61 12.482 1.447 1.820 1.00 0.00 N ATOM 0 H HIS A 61 10.482 6.857 -0.340 1.00 0.00 H new ATOM 0 HA HIS A 61 9.299 4.784 1.164 1.00 0.00 H new ATOM 0 HB2 HIS A 61 10.687 4.185 -0.696 1.00 0.00 H new ATOM 0 HB3 HIS A 61 11.991 5.239 -0.185 1.00 0.00 H new ATOM 0 HD2 HIS A 61 11.026 1.554 0.174 1.00 0.00 H new ATOM 0 HE1 HIS A 61 13.821 2.302 3.252 1.00 0.00 H new ATOM 0 HE2 HIS A 61 12.571 0.447 2.000 1.00 0.00 H new ATOM 962 N ALA A 62 11.981 6.136 2.566 1.00 0.00 N ATOM 963 CA ALA A 62 12.653 6.318 3.845 1.00 0.00 C ATOM 964 C ALA A 62 11.810 7.173 4.781 1.00 0.00 C ATOM 965 O ALA A 62 11.814 6.970 5.996 1.00 0.00 O ATOM 966 CB ALA A 62 14.015 6.977 3.632 1.00 0.00 C ATOM 0 H ALA A 62 12.459 6.556 1.769 1.00 0.00 H new ATOM 0 HA ALA A 62 12.793 5.338 4.300 1.00 0.00 H new ATOM 0 HB1 ALA A 62 14.510 7.109 4.594 1.00 0.00 H new ATOM 0 HB2 ALA A 62 14.629 6.344 2.992 1.00 0.00 H new ATOM 0 HB3 ALA A 62 13.879 7.949 3.158 1.00 0.00 H new ATOM 972 N ALA A 63 11.103 8.140 4.212 1.00 0.00 N ATOM 973 CA ALA A 63 10.274 9.035 5.009 1.00 0.00 C ATOM 974 C ALA A 63 9.227 8.255 5.791 1.00 0.00 C ATOM 975 O ALA A 63 9.109 8.410 7.008 1.00 0.00 O ATOM 976 CB ALA A 63 9.571 10.041 4.097 1.00 0.00 C ATOM 0 H ALA A 63 11.086 8.324 3.209 1.00 0.00 H new ATOM 0 HA ALA A 63 10.921 9.559 5.713 1.00 0.00 H new ATOM 0 HB1 ALA A 63 8.953 10.707 4.699 1.00 0.00 H new ATOM 0 HB2 ALA A 63 10.316 10.626 3.558 1.00 0.00 H new ATOM 0 HB3 ALA A 63 8.942 9.508 3.384 1.00 0.00 H new ATOM 982 N ALA A 64 8.464 7.418 5.095 1.00 0.00 N ATOM 983 CA ALA A 64 7.425 6.630 5.744 1.00 0.00 C ATOM 984 C ALA A 64 8.017 5.748 6.835 1.00 0.00 C ATOM 985 O ALA A 64 7.422 5.589 7.891 1.00 0.00 O ATOM 986 CB ALA A 64 6.717 5.753 4.712 1.00 0.00 C ATOM 0 H ALA A 64 8.545 7.269 4.089 1.00 0.00 H new ATOM 0 HA ALA A 64 6.709 7.316 6.197 1.00 0.00 H new ATOM 0 HB1 ALA A 64 5.941 5.166 5.204 1.00 0.00 H new ATOM 0 HB2 ALA A 64 6.264 6.384 3.947 1.00 0.00 H new ATOM 0 HB3 ALA A 64 7.440 5.082 4.248 1.00 0.00 H new ATOM 992 N LYS A 65 9.187 5.176 6.573 1.00 0.00 N ATOM 993 CA LYS A 65 9.838 4.316 7.551 1.00 0.00 C ATOM 994 C LYS A 65 10.059 5.061 8.858 1.00 0.00 C ATOM 995 O LYS A 65 9.739 4.550 9.932 1.00 0.00 O ATOM 996 CB LYS A 65 11.189 3.851 7.002 1.00 0.00 C ATOM 997 CG LYS A 65 11.820 2.852 7.971 1.00 0.00 C ATOM 998 CD LYS A 65 13.103 2.285 7.359 1.00 0.00 C ATOM 999 CE LYS A 65 13.710 1.258 8.315 1.00 0.00 C ATOM 1000 NZ LYS A 65 14.212 1.946 9.537 1.00 0.00 N1+ ATOM 0 H LYS A 65 9.700 5.291 5.699 1.00 0.00 H new ATOM 0 HA LYS A 65 9.195 3.456 7.740 1.00 0.00 H new ATOM 0 HB2 LYS A 65 11.056 3.389 6.024 1.00 0.00 H new ATOM 0 HB3 LYS A 65 11.850 4.706 6.864 1.00 0.00 H new ATOM 0 HG2 LYS A 65 12.042 3.341 8.920 1.00 0.00 H new ATOM 0 HG3 LYS A 65 11.119 2.045 8.185 1.00 0.00 H new ATOM 0 HD2 LYS A 65 12.886 1.820 6.398 1.00 0.00 H new ATOM 0 HD3 LYS A 65 13.815 3.088 7.171 1.00 0.00 H new ATOM 0 HE2 LYS A 65 12.962 0.513 8.587 1.00 0.00 H new ATOM 0 HE3 LYS A 65 14.525 0.727 7.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 14.854 1.312 10.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 14.724 2.809 9.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 13.409 2.198 10.148 1.00 0.00 H new ATOM 1014 N ILE A 66 10.612 6.267 8.777 1.00 0.00 N ATOM 1015 CA ILE A 66 10.876 7.048 9.979 1.00 0.00 C ATOM 1016 C ILE A 66 9.590 7.248 10.773 1.00 0.00 C ATOM 1017 O ILE A 66 9.567 7.055 11.989 1.00 0.00 O ATOM 1018 CB ILE A 66 11.451 8.417 9.584 1.00 0.00 C ATOM 1019 CG1 ILE A 66 12.826 8.227 8.936 1.00 0.00 C ATOM 1020 CG2 ILE A 66 11.597 9.296 10.825 1.00 0.00 C ATOM 1021 CD1 ILE A 66 13.284 9.544 8.309 1.00 0.00 C ATOM 0 H ILE A 66 10.883 6.720 7.904 1.00 0.00 H new ATOM 0 HA ILE A 66 11.594 6.511 10.598 1.00 0.00 H new ATOM 0 HB ILE A 66 10.774 8.898 8.877 1.00 0.00 H new ATOM 0 HG12 ILE A 66 13.549 7.897 9.683 1.00 0.00 H new ATOM 0 HG13 ILE A 66 12.776 7.448 8.175 1.00 0.00 H new ATOM 0 HG21 ILE A 66 12.005 10.265 10.538 1.00 0.00 H new ATOM 0 HG22 ILE A 66 10.620 9.436 11.289 1.00 0.00 H new ATOM 0 HG23 ILE A 66 12.270 8.815 11.535 1.00 0.00 H new ATOM 0 HD11 ILE A 66 14.262 9.407 7.849 1.00 0.00 H new ATOM 0 HD12 ILE A 66 12.566 9.855 7.550 1.00 0.00 H new ATOM 0 HD13 ILE A 66 13.351 10.311 9.081 1.00 0.00 H new ATOM 1033 N ALA A 67 8.523 7.634 10.082 1.00 0.00 N ATOM 1034 CA ALA A 67 7.239 7.851 10.743 1.00 0.00 C ATOM 1035 C ALA A 67 6.668 6.528 11.245 1.00 0.00 C ATOM 1036 O ALA A 67 6.193 6.431 12.374 1.00 0.00 O ATOM 1037 CB ALA A 67 6.258 8.502 9.772 1.00 0.00 C ATOM 0 H ALA A 67 8.519 7.802 9.076 1.00 0.00 H new ATOM 0 HA ALA A 67 7.394 8.512 11.596 1.00 0.00 H new ATOM 0 HB1 ALA A 67 5.303 8.661 10.272 1.00 0.00 H new ATOM 0 HB2 ALA A 67 6.657 9.460 9.439 1.00 0.00 H new ATOM 0 HB3 ALA A 67 6.113 7.851 8.910 1.00 0.00 H new ATOM 1043 N VAL A 68 6.709 5.513 10.397 1.00 0.00 N ATOM 1044 CA VAL A 68 6.187 4.205 10.757 1.00 0.00 C ATOM 1045 C VAL A 68 6.879 3.696 12.014 1.00 0.00 C ATOM 1046 O VAL A 68 6.239 3.116 12.892 1.00 0.00 O ATOM 1047 CB VAL A 68 6.410 3.215 9.598 1.00 0.00 C ATOM 1048 CG1 VAL A 68 6.250 1.773 10.099 1.00 0.00 C ATOM 1049 CG2 VAL A 68 5.390 3.480 8.484 1.00 0.00 C ATOM 0 H VAL A 68 7.098 5.570 9.456 1.00 0.00 H new ATOM 0 HA VAL A 68 5.118 4.291 10.952 1.00 0.00 H new ATOM 0 HB VAL A 68 7.419 3.352 9.209 1.00 0.00 H new ATOM 0 HG11 VAL A 68 6.410 1.081 9.272 1.00 0.00 H new ATOM 0 HG12 VAL A 68 6.982 1.577 10.883 1.00 0.00 H new ATOM 0 HG13 VAL A 68 5.245 1.636 10.498 1.00 0.00 H new ATOM 0 HG21 VAL A 68 5.553 2.777 7.667 1.00 0.00 H new ATOM 0 HG22 VAL A 68 4.381 3.353 8.877 1.00 0.00 H new ATOM 0 HG23 VAL A 68 5.510 4.499 8.115 1.00 0.00 H new ATOM 1059 N ALA A 69 8.187 3.904 12.094 1.00 0.00 N ATOM 1060 CA ALA A 69 8.947 3.458 13.250 1.00 0.00 C ATOM 1061 C ALA A 69 8.534 4.233 14.498 1.00 0.00 C ATOM 1062 O ALA A 69 8.650 3.734 15.618 1.00 0.00 O ATOM 1063 CB ALA A 69 10.441 3.650 12.993 1.00 0.00 C ATOM 0 H ALA A 69 8.739 4.375 11.377 1.00 0.00 H new ATOM 0 HA ALA A 69 8.740 2.400 13.414 1.00 0.00 H new ATOM 0 HB1 ALA A 69 11.006 3.314 13.863 1.00 0.00 H new ATOM 0 HB2 ALA A 69 10.738 3.068 12.121 1.00 0.00 H new ATOM 0 HB3 ALA A 69 10.646 4.705 12.812 1.00 0.00 H new ATOM 1069 N SER A 70 8.056 5.458 14.297 1.00 0.00 N ATOM 1070 CA SER A 70 7.628 6.294 15.414 1.00 0.00 C ATOM 1071 C SER A 70 6.378 5.716 16.074 1.00 0.00 C ATOM 1072 O SER A 70 6.250 5.723 17.298 1.00 0.00 O ATOM 1073 CB SER A 70 7.345 7.716 14.926 1.00 0.00 C ATOM 1074 OG SER A 70 8.471 8.196 14.202 1.00 0.00 O ATOM 0 H SER A 70 7.956 5.891 13.379 1.00 0.00 H new ATOM 0 HA SER A 70 8.431 6.319 16.151 1.00 0.00 H new ATOM 0 HB2 SER A 70 6.459 7.726 14.291 1.00 0.00 H new ATOM 0 HB3 SER A 70 7.137 8.369 15.773 1.00 0.00 H new ATOM 0 HG SER A 70 8.486 9.175 14.232 1.00 0.00 H new