USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=14 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= -0.144 USER MOD Set 1.2: A 58 SER OG : rot 136:sc= 0.63 USER MOD Set 2.1: A 39 ASN : amide:sc= -2.62 K(o=-4.2,f=-12!) USER MOD Set 2.2: A 48 GLN : amide:sc= -1.59 K(o=-4.2,f=-3.4) USER MOD Set 3.1: A 25 ASN : amide:sc= -1.31 K(o=-1.7,f=-0.45) USER MOD Set 3.2: A 38 CYS SG : rot 38:sc= -0.421 USER MOD Set 4.1: A 12 TYR OH : rot 180:sc= 0 USER MOD Set 4.2: A 16 HIS : no HE2:sc= -5.01! C(o=-5!,f=-8!) USER MOD Set 5.1: A 5 TYR OH : rot 180:sc= 0 USER MOD Set 5.2: A 61 HIS : no HE2:sc= -5.16! C(o=-5.2!,f=-16!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -0.249 K(o=-0.25,f=-0.8) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 17 ASN : amide:sc= -0.116 K(o=-0.12,f=-2.3!) USER MOD Single : A 23 TYR OH : rot -130:sc= -1.42 USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.802 USER MOD Single : A 43 CYS SG : rot 60:sc= -0.816! USER MOD Single : A 45 GLN : amide:sc= -2.41! K(o=-2.4!,f=-1.5) USER MOD Single : A 46 THR OG1 : rot 55:sc= 1.11 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 SER OG : rot -130:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 49 N VAL A 4 7.340 -0.655 0.464 1.00 0.00 N ATOM 50 CA VAL A 4 6.253 -1.260 1.212 1.00 0.00 C ATOM 51 C VAL A 4 5.737 -0.308 2.286 1.00 0.00 C ATOM 52 O VAL A 4 4.656 -0.511 2.835 1.00 0.00 O ATOM 53 CB VAL A 4 6.740 -2.547 1.870 1.00 0.00 C ATOM 54 CG1 VAL A 4 7.218 -3.525 0.795 1.00 0.00 C ATOM 55 CG2 VAL A 4 7.899 -2.237 2.829 1.00 0.00 C ATOM 0 HA VAL A 4 5.440 -1.480 0.521 1.00 0.00 H new ATOM 0 HB VAL A 4 5.918 -2.994 2.430 1.00 0.00 H new ATOM 0 HG11 VAL A 4 7.565 -4.444 1.268 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.394 -3.754 0.119 1.00 0.00 H new ATOM 0 HG13 VAL A 4 8.035 -3.075 0.231 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.242 -3.160 3.296 1.00 0.00 H new ATOM 0 HG22 VAL A 4 8.720 -1.784 2.273 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.558 -1.546 3.600 1.00 0.00 H new ATOM 65 N TYR A 5 6.525 0.716 2.593 1.00 0.00 N ATOM 66 CA TYR A 5 6.150 1.678 3.619 1.00 0.00 C ATOM 67 C TYR A 5 4.830 2.357 3.267 1.00 0.00 C ATOM 68 O TYR A 5 3.957 2.520 4.118 1.00 0.00 O ATOM 69 CB TYR A 5 7.247 2.741 3.753 1.00 0.00 C ATOM 70 CG TYR A 5 8.607 2.090 3.655 1.00 0.00 C ATOM 71 CD1 TYR A 5 9.147 1.777 2.405 1.00 0.00 C ATOM 72 CD2 TYR A 5 9.322 1.800 4.815 1.00 0.00 C ATOM 73 CE1 TYR A 5 10.405 1.172 2.316 1.00 0.00 C ATOM 74 CE2 TYR A 5 10.582 1.200 4.734 1.00 0.00 C ATOM 75 CZ TYR A 5 11.124 0.881 3.483 1.00 0.00 C ATOM 76 OH TYR A 5 12.365 0.284 3.396 1.00 0.00 O ATOM 0 H TYR A 5 7.424 0.900 2.147 1.00 0.00 H new ATOM 0 HA TYR A 5 6.030 1.147 4.563 1.00 0.00 H new ATOM 0 HB2 TYR A 5 7.136 3.492 2.970 1.00 0.00 H new ATOM 0 HB3 TYR A 5 7.150 3.259 4.707 1.00 0.00 H new ATOM 0 HD1 TYR A 5 8.592 2.003 1.506 1.00 0.00 H new ATOM 0 HD2 TYR A 5 8.901 2.040 5.780 1.00 0.00 H new ATOM 0 HE1 TYR A 5 10.821 0.930 1.349 1.00 0.00 H new ATOM 0 HE2 TYR A 5 11.137 0.983 5.635 1.00 0.00 H new ATOM 0 HH TYR A 5 12.728 0.152 4.297 1.00 0.00 H new ATOM 86 N LYS A 6 4.693 2.753 2.006 1.00 0.00 N ATOM 87 CA LYS A 6 3.475 3.415 1.557 1.00 0.00 C ATOM 88 C LYS A 6 2.265 2.520 1.795 1.00 0.00 C ATOM 89 O LYS A 6 1.222 2.978 2.260 1.00 0.00 O ATOM 90 CB LYS A 6 3.584 3.750 0.068 1.00 0.00 C ATOM 91 CG LYS A 6 2.353 4.547 -0.370 1.00 0.00 C ATOM 92 CD LYS A 6 2.489 4.928 -1.846 1.00 0.00 C ATOM 93 CE LYS A 6 1.267 5.738 -2.276 1.00 0.00 C ATOM 94 NZ LYS A 6 1.418 6.146 -3.702 1.00 0.00 N1+ ATOM 0 H LYS A 6 5.403 2.629 1.284 1.00 0.00 H new ATOM 0 HA LYS A 6 3.349 4.336 2.126 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.489 4.327 -0.120 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.663 2.833 -0.517 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.451 3.955 -0.218 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.252 5.444 0.240 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.398 5.510 -2.000 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.578 4.030 -2.458 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.361 5.145 -2.150 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.161 6.619 -1.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.586 6.697 -3.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.274 6.727 -3.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.499 5.298 -4.299 1.00 0.00 H new ATOM 108 N GLY A 7 2.415 1.241 1.474 1.00 0.00 N ATOM 109 CA GLY A 7 1.331 0.287 1.661 1.00 0.00 C ATOM 110 C GLY A 7 1.127 -0.027 3.140 1.00 0.00 C ATOM 111 O GLY A 7 0.041 -0.432 3.552 1.00 0.00 O ATOM 0 H GLY A 7 3.270 0.843 1.086 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.410 0.691 1.241 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.553 -0.632 1.118 1.00 0.00 H new ATOM 115 N GLN A 8 2.180 0.157 3.931 1.00 0.00 N ATOM 116 CA GLN A 8 2.102 -0.118 5.362 1.00 0.00 C ATOM 117 C GLN A 8 1.369 0.999 6.096 1.00 0.00 C ATOM 118 O GLN A 8 0.469 0.746 6.897 1.00 0.00 O ATOM 119 CB GLN A 8 3.514 -0.274 5.940 1.00 0.00 C ATOM 120 CG GLN A 8 3.437 -0.714 7.407 1.00 0.00 C ATOM 121 CD GLN A 8 2.806 -2.100 7.501 1.00 0.00 C ATOM 122 OE1 GLN A 8 3.111 -2.977 6.694 1.00 0.00 O ATOM 123 NE2 GLN A 8 1.929 -2.345 8.435 1.00 0.00 N ATOM 0 H GLN A 8 3.088 0.492 3.610 1.00 0.00 H new ATOM 0 HA GLN A 8 1.544 -1.044 5.500 1.00 0.00 H new ATOM 0 HB2 GLN A 8 4.073 -1.009 5.361 1.00 0.00 H new ATOM 0 HB3 GLN A 8 4.053 0.670 5.863 1.00 0.00 H new ATOM 0 HG2 GLN A 8 4.435 -0.729 7.844 1.00 0.00 H new ATOM 0 HG3 GLN A 8 2.849 0.003 7.980 1.00 0.00 H new ATOM 0 HE21 GLN A 8 1.678 -1.616 9.103 1.00 0.00 H new ATOM 0 HE22 GLN A 8 1.494 -3.266 8.498 1.00 0.00 H new ATOM 132 N LEU A 9 1.768 2.229 5.819 1.00 0.00 N ATOM 133 CA LEU A 9 1.150 3.380 6.464 1.00 0.00 C ATOM 134 C LEU A 9 -0.313 3.449 6.118 1.00 0.00 C ATOM 135 O LEU A 9 -1.148 3.750 6.970 1.00 0.00 O ATOM 136 CB LEU A 9 1.859 4.677 6.043 1.00 0.00 C ATOM 137 CG LEU A 9 1.213 5.892 6.737 1.00 0.00 C ATOM 138 CD1 LEU A 9 1.326 5.756 8.269 1.00 0.00 C ATOM 139 CD2 LEU A 9 1.919 7.172 6.273 1.00 0.00 C ATOM 0 H LEU A 9 2.510 2.458 5.158 1.00 0.00 H new ATOM 0 HA LEU A 9 1.249 3.266 7.544 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.916 4.622 6.302 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.802 4.795 4.961 1.00 0.00 H new ATOM 0 HG LEU A 9 0.157 5.938 6.470 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.866 6.621 8.746 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.815 4.849 8.592 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.377 5.702 8.553 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.466 8.035 6.761 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.976 7.120 6.535 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.818 7.272 5.192 1.00 0.00 H new ATOM 151 N GLN A 10 -0.625 3.186 4.872 1.00 0.00 N ATOM 152 CA GLN A 10 -2.000 3.245 4.447 1.00 0.00 C ATOM 153 C GLN A 10 -2.838 2.208 5.185 1.00 0.00 C ATOM 154 O GLN A 10 -3.969 2.482 5.589 1.00 0.00 O ATOM 155 CB GLN A 10 -2.089 3.016 2.938 1.00 0.00 C ATOM 156 CG GLN A 10 -3.550 3.066 2.481 1.00 0.00 C ATOM 157 CD GLN A 10 -3.618 3.033 0.956 1.00 0.00 C ATOM 158 OE1 GLN A 10 -4.179 3.939 0.338 1.00 0.00 O ATOM 159 NE2 GLN A 10 -3.071 2.040 0.307 1.00 0.00 N ATOM 0 H GLN A 10 0.044 2.933 4.145 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.393 4.234 4.683 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -1.510 3.775 2.413 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -1.653 2.050 2.683 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.099 2.221 2.897 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.027 3.972 2.856 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -2.607 1.290 0.819 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -3.108 2.015 -0.712 1.00 0.00 H new ATOM 168 N ALA A 11 -2.275 1.020 5.357 1.00 0.00 N ATOM 169 CA ALA A 11 -2.976 -0.051 6.049 1.00 0.00 C ATOM 170 C ALA A 11 -3.122 0.275 7.531 1.00 0.00 C ATOM 171 O ALA A 11 -4.148 -0.022 8.143 1.00 0.00 O ATOM 172 CB ALA A 11 -2.210 -1.365 5.882 1.00 0.00 C ATOM 0 H ALA A 11 -1.341 0.775 5.029 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.970 -0.153 5.614 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.739 -2.163 6.402 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.134 -1.610 4.823 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.210 -1.259 6.302 1.00 0.00 H new ATOM 178 N TYR A 12 -2.084 0.881 8.105 1.00 0.00 N ATOM 179 CA TYR A 12 -2.106 1.236 9.521 1.00 0.00 C ATOM 180 C TYR A 12 -3.225 2.231 9.809 1.00 0.00 C ATOM 181 O TYR A 12 -4.036 2.020 10.710 1.00 0.00 O ATOM 182 CB TYR A 12 -0.763 1.846 9.925 1.00 0.00 C ATOM 183 CG TYR A 12 -0.822 2.292 11.366 1.00 0.00 C ATOM 184 CD1 TYR A 12 -0.602 1.368 12.393 1.00 0.00 C ATOM 185 CD2 TYR A 12 -1.100 3.629 11.675 1.00 0.00 C ATOM 186 CE1 TYR A 12 -0.659 1.780 13.730 1.00 0.00 C ATOM 187 CE2 TYR A 12 -1.157 4.041 13.012 1.00 0.00 C ATOM 188 CZ TYR A 12 -0.937 3.116 14.039 1.00 0.00 C ATOM 189 OH TYR A 12 -0.995 3.522 15.356 1.00 0.00 O ATOM 0 H TYR A 12 -1.225 1.134 7.616 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.285 0.330 10.100 1.00 0.00 H new ATOM 0 HB2 TYR A 12 0.034 1.115 9.793 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.529 2.693 9.281 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.388 0.337 12.155 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.270 4.342 10.882 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.488 1.067 14.523 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.371 5.072 13.251 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.197 4.480 15.394 1.00 0.00 H new ATOM 199 N ALA A 13 -3.263 3.314 9.040 1.00 0.00 N ATOM 200 CA ALA A 13 -4.286 4.331 9.224 1.00 0.00 C ATOM 201 C ALA A 13 -5.676 3.721 9.073 1.00 0.00 C ATOM 202 O ALA A 13 -6.570 3.981 9.877 1.00 0.00 O ATOM 203 CB ALA A 13 -4.096 5.455 8.187 1.00 0.00 C ATOM 0 H ALA A 13 -2.601 3.507 8.289 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.192 4.744 10.228 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.865 6.215 8.329 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.112 5.906 8.316 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.177 5.040 7.182 1.00 0.00 H new ATOM 209 N LEU A 14 -5.852 2.919 8.030 1.00 0.00 N ATOM 210 CA LEU A 14 -7.141 2.294 7.782 1.00 0.00 C ATOM 211 C LEU A 14 -7.522 1.370 8.931 1.00 0.00 C ATOM 212 O LEU A 14 -8.652 1.403 9.418 1.00 0.00 O ATOM 213 CB LEU A 14 -7.086 1.486 6.479 1.00 0.00 C ATOM 214 CG LEU A 14 -8.456 0.842 6.194 1.00 0.00 C ATOM 215 CD1 LEU A 14 -9.512 1.932 5.935 1.00 0.00 C ATOM 216 CD2 LEU A 14 -8.334 -0.074 4.972 1.00 0.00 C ATOM 0 H LEU A 14 -5.127 2.689 7.351 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.892 3.080 7.697 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.802 2.136 5.651 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.321 0.713 6.554 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.770 0.257 7.059 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -10.476 1.464 5.735 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.595 2.574 6.812 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.213 2.531 5.074 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.300 -0.534 4.764 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.017 0.511 4.109 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.598 -0.852 5.173 1.00 0.00 H new ATOM 228 N GLN A 15 -6.580 0.537 9.349 1.00 0.00 N ATOM 229 CA GLN A 15 -6.836 -0.404 10.428 1.00 0.00 C ATOM 230 C GLN A 15 -7.070 0.335 11.741 1.00 0.00 C ATOM 231 O GLN A 15 -7.886 -0.080 12.562 1.00 0.00 O ATOM 232 CB GLN A 15 -5.653 -1.363 10.581 1.00 0.00 C ATOM 233 CG GLN A 15 -5.964 -2.387 11.675 1.00 0.00 C ATOM 234 CD GLN A 15 -4.864 -3.441 11.727 1.00 0.00 C ATOM 235 OE1 GLN A 15 -4.074 -3.561 10.792 1.00 0.00 O ATOM 236 NE2 GLN A 15 -4.768 -4.220 12.770 1.00 0.00 N ATOM 0 H GLN A 15 -5.638 0.494 8.960 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.732 -0.973 10.181 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -5.459 -1.872 9.637 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -4.751 -0.807 10.835 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.047 -1.887 12.640 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -6.925 -2.862 11.478 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.424 -4.119 13.544 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.037 -4.930 12.811 1.00 0.00 H new ATOM 245 N HIS A 16 -6.337 1.430 11.931 1.00 0.00 N ATOM 246 CA HIS A 16 -6.455 2.231 13.150 1.00 0.00 C ATOM 247 C HIS A 16 -7.479 3.345 12.966 1.00 0.00 C ATOM 248 O HIS A 16 -7.767 4.089 13.902 1.00 0.00 O ATOM 249 CB HIS A 16 -5.097 2.834 13.509 1.00 0.00 C ATOM 250 CG HIS A 16 -4.179 1.741 13.990 1.00 0.00 C ATOM 251 ND1 HIS A 16 -3.647 0.792 13.132 1.00 0.00 N ATOM 252 CD2 HIS A 16 -3.690 1.437 15.236 1.00 0.00 C ATOM 253 CE1 HIS A 16 -2.878 -0.032 13.865 1.00 0.00 C ATOM 254 NE2 HIS A 16 -2.869 0.316 15.155 1.00 0.00 N ATOM 0 H HIS A 16 -5.656 1.783 11.259 1.00 0.00 H new ATOM 0 HA HIS A 16 -6.789 1.581 13.959 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -4.666 3.331 12.640 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -5.216 3.592 14.283 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -3.809 0.730 12.127 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -3.909 1.984 16.141 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -2.334 -0.873 13.460 1.00 0.00 H new ATOM 262 N ASN A 17 -8.028 3.450 11.758 1.00 0.00 N ATOM 263 CA ASN A 17 -9.027 4.475 11.470 1.00 0.00 C ATOM 264 C ASN A 17 -8.476 5.864 11.771 1.00 0.00 C ATOM 265 O ASN A 17 -8.948 6.542 12.683 1.00 0.00 O ATOM 266 CB ASN A 17 -10.288 4.234 12.302 1.00 0.00 C ATOM 267 CG ASN A 17 -10.981 2.959 11.840 1.00 0.00 C ATOM 268 OD1 ASN A 17 -10.744 2.491 10.726 1.00 0.00 O ATOM 269 ND2 ASN A 17 -11.828 2.367 12.633 1.00 0.00 N ATOM 0 H ASN A 17 -7.801 2.844 10.970 1.00 0.00 H new ATOM 0 HA ASN A 17 -9.277 4.417 10.411 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -10.028 4.154 13.357 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -10.966 5.082 12.204 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -12.297 1.513 12.332 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -12.022 2.757 13.555 1.00 0.00 H new ATOM 276 N LEU A 18 -7.470 6.279 11.003 1.00 0.00 N ATOM 277 CA LEU A 18 -6.848 7.593 11.192 1.00 0.00 C ATOM 278 C LEU A 18 -6.868 8.384 9.891 1.00 0.00 C ATOM 279 O LEU A 18 -6.738 7.820 8.804 1.00 0.00 O ATOM 280 CB LEU A 18 -5.403 7.412 11.658 1.00 0.00 C ATOM 281 CG LEU A 18 -5.383 6.628 12.979 1.00 0.00 C ATOM 282 CD1 LEU A 18 -3.939 6.253 13.324 1.00 0.00 C ATOM 283 CD2 LEU A 18 -5.986 7.472 14.119 1.00 0.00 C ATOM 0 H LEU A 18 -7.067 5.728 10.245 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.412 8.143 11.946 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -4.829 6.880 10.899 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.929 8.384 11.793 1.00 0.00 H new ATOM 0 HG LEU A 18 -5.982 5.725 12.862 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.922 5.697 14.261 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.523 5.636 12.528 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.343 7.159 13.429 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.963 6.900 15.047 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.405 8.386 14.242 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.017 7.728 13.876 1.00 0.00 H new ATOM 295 N GLU A 19 -7.029 9.698 10.014 1.00 0.00 N ATOM 296 CA GLU A 19 -7.065 10.577 8.854 1.00 0.00 C ATOM 297 C GLU A 19 -6.013 10.154 7.843 1.00 0.00 C ATOM 298 O GLU A 19 -4.872 9.858 8.194 1.00 0.00 O ATOM 299 CB GLU A 19 -6.818 12.029 9.282 1.00 0.00 C ATOM 300 CG GLU A 19 -5.643 12.090 10.270 1.00 0.00 C ATOM 301 CD GLU A 19 -6.091 11.635 11.655 1.00 0.00 C ATOM 302 OE1 GLU A 19 -7.228 11.902 12.008 1.00 0.00 O ATOM 303 OE2 GLU A 19 -5.290 11.023 12.343 1.00 0.00 O1- ATOM 0 H GLU A 19 -7.137 10.177 10.908 1.00 0.00 H new ATOM 0 HA GLU A 19 -8.050 10.505 8.394 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.602 12.643 8.408 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.716 12.439 9.745 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.829 11.456 9.917 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -5.255 13.107 10.322 1.00 0.00 H new ATOM 310 N LEU A 20 -6.413 10.112 6.585 1.00 0.00 N ATOM 311 CA LEU A 20 -5.503 9.701 5.529 1.00 0.00 C ATOM 312 C LEU A 20 -4.156 10.417 5.657 1.00 0.00 C ATOM 313 O LEU A 20 -4.109 11.592 6.024 1.00 0.00 O ATOM 314 CB LEU A 20 -6.114 9.995 4.159 1.00 0.00 C ATOM 315 CG LEU A 20 -7.583 9.560 4.144 1.00 0.00 C ATOM 316 CD1 LEU A 20 -8.132 9.677 2.723 1.00 0.00 C ATOM 317 CD2 LEU A 20 -7.699 8.105 4.616 1.00 0.00 C ATOM 0 H LEU A 20 -7.352 10.355 6.271 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.337 8.628 5.627 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.038 11.059 3.937 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.561 9.467 3.382 1.00 0.00 H new ATOM 0 HG LEU A 20 -8.155 10.202 4.813 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -9.177 9.368 2.710 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -8.055 10.711 2.387 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.556 9.035 2.056 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.746 7.801 4.603 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.126 7.460 3.950 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -7.308 8.019 5.630 1.00 0.00 H new ATOM 329 N PRO A 21 -3.066 9.745 5.356 1.00 0.00 N ATOM 330 CA PRO A 21 -1.706 10.351 5.439 1.00 0.00 C ATOM 331 C PRO A 21 -1.455 11.345 4.313 1.00 0.00 C ATOM 332 O PRO A 21 -2.038 11.236 3.232 1.00 0.00 O ATOM 333 CB PRO A 21 -0.765 9.140 5.328 1.00 0.00 C ATOM 334 CG PRO A 21 -1.531 8.130 4.537 1.00 0.00 C ATOM 335 CD PRO A 21 -3.003 8.342 4.897 1.00 0.00 C ATOM 0 HA PRO A 21 -1.563 10.923 6.356 1.00 0.00 H new ATOM 0 HB2 PRO A 21 0.167 9.408 4.830 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -0.501 8.753 6.312 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -1.367 8.266 3.468 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.211 7.117 4.783 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.651 8.175 4.037 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -3.325 7.653 5.678 1.00 0.00 H new ATOM 343 N VAL A 22 -0.574 12.303 4.574 1.00 0.00 N ATOM 344 CA VAL A 22 -0.227 13.314 3.576 1.00 0.00 C ATOM 345 C VAL A 22 1.291 13.423 3.433 1.00 0.00 C ATOM 346 O VAL A 22 2.018 13.541 4.416 1.00 0.00 O ATOM 347 CB VAL A 22 -0.807 14.678 3.983 1.00 0.00 C ATOM 348 CG1 VAL A 22 -0.293 15.771 3.036 1.00 0.00 C ATOM 349 CG2 VAL A 22 -2.337 14.627 3.926 1.00 0.00 C ATOM 0 H VAL A 22 -0.087 12.403 5.464 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.652 13.014 2.618 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.490 14.909 5.000 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.709 16.734 3.332 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.795 15.815 3.087 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.599 15.542 2.015 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.744 15.596 4.215 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.656 14.388 2.911 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.701 13.861 4.611 1.00 0.00 H new ATOM 359 N TYR A 23 1.751 13.382 2.185 1.00 0.00 N ATOM 360 CA TYR A 23 3.168 13.482 1.869 1.00 0.00 C ATOM 361 C TYR A 23 3.489 14.838 1.260 1.00 0.00 C ATOM 362 O TYR A 23 2.647 15.464 0.617 1.00 0.00 O ATOM 363 CB TYR A 23 3.567 12.381 0.912 1.00 0.00 C ATOM 364 CG TYR A 23 3.479 11.055 1.626 1.00 0.00 C ATOM 365 CD1 TYR A 23 2.236 10.506 1.931 1.00 0.00 C ATOM 366 CD2 TYR A 23 4.646 10.379 1.974 1.00 0.00 C ATOM 367 CE1 TYR A 23 2.159 9.274 2.584 1.00 0.00 C ATOM 368 CE2 TYR A 23 4.581 9.145 2.630 1.00 0.00 C ATOM 369 CZ TYR A 23 3.334 8.588 2.936 1.00 0.00 C ATOM 370 OH TYR A 23 3.261 7.367 3.580 1.00 0.00 O ATOM 0 H TYR A 23 1.150 13.279 1.367 1.00 0.00 H new ATOM 0 HA TYR A 23 3.734 13.374 2.794 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.912 12.384 0.041 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.581 12.547 0.549 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.332 11.033 1.663 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.607 10.810 1.736 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.195 8.848 2.819 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.488 8.625 2.899 1.00 0.00 H new ATOM 0 HH TYR A 23 3.843 7.378 4.369 1.00 0.00 H new ATOM 380 N ALA A 24 4.733 15.265 1.442 1.00 0.00 N ATOM 381 CA ALA A 24 5.203 16.545 0.887 1.00 0.00 C ATOM 382 C ALA A 24 6.289 16.278 -0.145 1.00 0.00 C ATOM 383 O ALA A 24 7.051 15.329 -0.007 1.00 0.00 O ATOM 384 CB ALA A 24 5.759 17.456 2.002 1.00 0.00 C ATOM 0 H ALA A 24 5.439 14.750 1.968 1.00 0.00 H new ATOM 0 HA ALA A 24 4.361 17.053 0.417 1.00 0.00 H new ATOM 0 HB1 ALA A 24 6.100 18.396 1.568 1.00 0.00 H new ATOM 0 HB2 ALA A 24 4.975 17.657 2.732 1.00 0.00 H new ATOM 0 HB3 ALA A 24 6.595 16.959 2.495 1.00 0.00 H new ATOM 390 N ASN A 25 6.344 17.111 -1.182 1.00 0.00 N ATOM 391 CA ASN A 25 7.338 16.945 -2.246 1.00 0.00 C ATOM 392 C ASN A 25 8.172 18.207 -2.428 1.00 0.00 C ATOM 393 O ASN A 25 7.641 19.288 -2.682 1.00 0.00 O ATOM 394 CB ASN A 25 6.625 16.639 -3.563 1.00 0.00 C ATOM 395 CG ASN A 25 5.862 15.325 -3.456 1.00 0.00 C ATOM 396 OD1 ASN A 25 4.886 15.114 -4.175 1.00 0.00 O ATOM 397 ND2 ASN A 25 6.250 14.426 -2.598 1.00 0.00 N ATOM 0 H ASN A 25 5.716 17.905 -1.310 1.00 0.00 H new ATOM 0 HA ASN A 25 7.999 16.125 -1.964 1.00 0.00 H new ATOM 0 HB2 ASN A 25 5.937 17.448 -3.809 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.352 16.581 -4.373 1.00 0.00 H new ATOM 0 HD21 ASN A 25 5.745 13.543 -2.520 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.059 14.604 -2.004 1.00 0.00 H new ATOM 404 N GLU A 26 9.491 18.055 -2.327 1.00 0.00 N ATOM 405 CA GLU A 26 10.410 19.184 -2.517 1.00 0.00 C ATOM 406 C GLU A 26 11.570 18.752 -3.408 1.00 0.00 C ATOM 407 O GLU A 26 12.197 17.724 -3.161 1.00 0.00 O ATOM 408 CB GLU A 26 10.935 19.671 -1.169 1.00 0.00 C ATOM 409 CG GLU A 26 9.776 20.254 -0.363 1.00 0.00 C ATOM 410 CD GLU A 26 10.266 20.676 1.015 1.00 0.00 C ATOM 411 OE1 GLU A 26 11.441 20.495 1.286 1.00 0.00 O ATOM 412 OE2 GLU A 26 9.459 21.176 1.781 1.00 0.00 O1- ATOM 0 H GLU A 26 9.949 17.168 -2.116 1.00 0.00 H new ATOM 0 HA GLU A 26 9.875 20.004 -2.996 1.00 0.00 H new ATOM 0 HB2 GLU A 26 11.395 18.846 -0.624 1.00 0.00 H new ATOM 0 HB3 GLU A 26 11.708 20.426 -1.317 1.00 0.00 H new ATOM 0 HG2 GLU A 26 9.352 21.111 -0.886 1.00 0.00 H new ATOM 0 HG3 GLU A 26 8.981 19.515 -0.266 1.00 0.00 H new ATOM 419 N ARG A 27 11.847 19.537 -4.450 1.00 0.00 N ATOM 420 CA ARG A 27 12.929 19.215 -5.379 1.00 0.00 C ATOM 421 C ARG A 27 13.782 20.442 -5.649 1.00 0.00 C ATOM 422 O ARG A 27 13.274 21.474 -6.090 1.00 0.00 O ATOM 423 CB ARG A 27 12.338 18.728 -6.703 1.00 0.00 C ATOM 424 CG ARG A 27 13.463 18.270 -7.639 1.00 0.00 C ATOM 425 CD ARG A 27 12.880 17.894 -8.999 1.00 0.00 C ATOM 426 NE ARG A 27 13.911 17.273 -9.825 1.00 0.00 N ATOM 427 CZ ARG A 27 14.765 18.006 -10.535 1.00 0.00 C ATOM 428 NH1 ARG A 27 14.691 19.309 -10.499 1.00 0.00 N ATOM 429 NH2 ARG A 27 15.677 17.424 -11.264 1.00 0.00 N1+ ATOM 0 H ARG A 27 11.341 20.395 -4.670 1.00 0.00 H new ATOM 0 HA ARG A 27 13.548 18.437 -4.932 1.00 0.00 H new ATOM 0 HB2 ARG A 27 11.646 17.905 -6.522 1.00 0.00 H new ATOM 0 HB3 ARG A 27 11.766 19.528 -7.172 1.00 0.00 H new ATOM 0 HG2 ARG A 27 14.199 19.066 -7.755 1.00 0.00 H new ATOM 0 HG3 ARG A 27 13.983 17.415 -7.207 1.00 0.00 H new ATOM 0 HD2 ARG A 27 12.043 17.208 -8.869 1.00 0.00 H new ATOM 0 HD3 ARG A 27 12.490 18.782 -9.496 1.00 0.00 H new ATOM 0 HE ARG A 27 13.978 16.256 -9.859 1.00 0.00 H new ATOM 0 HH11 ARG A 27 13.979 19.764 -9.927 1.00 0.00 H new ATOM 0 HH12 ARG A 27 15.345 19.872 -11.043 1.00 0.00 H new ATOM 0 HH21 ARG A 27 15.736 16.406 -11.290 1.00 0.00 H new ATOM 0 HH22 ARG A 27 16.331 17.987 -11.808 1.00 0.00 H new ATOM 534 N ARG A 35 18.244 16.849 -5.294 1.00 0.00 N ATOM 535 CA ARG A 35 17.898 16.540 -3.907 1.00 0.00 C ATOM 536 C ARG A 35 16.391 16.458 -3.761 1.00 0.00 C ATOM 537 O ARG A 35 15.687 17.420 -4.056 1.00 0.00 O ATOM 538 CB ARG A 35 18.440 17.626 -2.982 1.00 0.00 C ATOM 539 CG ARG A 35 19.959 17.695 -3.129 1.00 0.00 C ATOM 540 CD ARG A 35 20.518 18.737 -2.164 1.00 0.00 C ATOM 541 NE ARG A 35 20.050 20.067 -2.534 1.00 0.00 N ATOM 542 CZ ARG A 35 20.553 20.707 -3.585 1.00 0.00 C ATOM 543 NH1 ARG A 35 21.482 20.144 -4.309 1.00 0.00 N ATOM 544 NH2 ARG A 35 20.116 21.896 -3.894 1.00 0.00 N1+ ATOM 0 HA ARG A 35 18.341 15.582 -3.636 1.00 0.00 H new ATOM 0 HB2 ARG A 35 17.994 18.589 -3.231 1.00 0.00 H new ATOM 0 HB3 ARG A 35 18.172 17.408 -1.948 1.00 0.00 H new ATOM 0 HG2 ARG A 35 20.399 16.720 -2.923 1.00 0.00 H new ATOM 0 HG3 ARG A 35 20.224 17.954 -4.154 1.00 0.00 H new ATOM 0 HD2 ARG A 35 20.207 18.504 -1.146 1.00 0.00 H new ATOM 0 HD3 ARG A 35 21.608 18.710 -2.179 1.00 0.00 H new ATOM 0 HE ARG A 35 19.323 20.515 -1.976 1.00 0.00 H new ATOM 0 HH11 ARG A 35 21.822 19.213 -4.068 1.00 0.00 H new ATOM 0 HH12 ARG A 35 21.868 20.635 -5.115 1.00 0.00 H new ATOM 0 HH21 ARG A 35 19.389 22.335 -3.329 1.00 0.00 H new ATOM 0 HH22 ARG A 35 20.502 22.387 -4.700 1.00 0.00 H new ATOM 558 N PHE A 36 15.891 15.306 -3.294 1.00 0.00 N ATOM 559 CA PHE A 36 14.451 15.147 -3.114 1.00 0.00 C ATOM 560 C PHE A 36 14.103 14.992 -1.651 1.00 0.00 C ATOM 561 O PHE A 36 14.310 13.940 -1.072 1.00 0.00 O ATOM 562 CB PHE A 36 13.993 13.892 -3.837 1.00 0.00 C ATOM 563 CG PHE A 36 14.359 14.005 -5.283 1.00 0.00 C ATOM 564 CD1 PHE A 36 13.523 14.697 -6.143 1.00 0.00 C ATOM 565 CD2 PHE A 36 15.529 13.420 -5.759 1.00 0.00 C ATOM 566 CE1 PHE A 36 13.842 14.803 -7.498 1.00 0.00 C ATOM 567 CE2 PHE A 36 15.858 13.522 -7.105 1.00 0.00 C ATOM 568 CZ PHE A 36 15.012 14.209 -7.984 1.00 0.00 C ATOM 0 H PHE A 36 16.450 14.492 -3.041 1.00 0.00 H new ATOM 0 HA PHE A 36 13.959 16.034 -3.513 1.00 0.00 H new ATOM 0 HB2 PHE A 36 14.461 13.011 -3.397 1.00 0.00 H new ATOM 0 HB3 PHE A 36 12.916 13.767 -3.730 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.622 15.156 -5.764 1.00 0.00 H new ATOM 0 HD2 PHE A 36 16.181 12.887 -5.082 1.00 0.00 H new ATOM 0 HE1 PHE A 36 13.188 15.341 -8.168 1.00 0.00 H new ATOM 0 HE2 PHE A 36 16.767 13.071 -7.474 1.00 0.00 H new ATOM 0 HZ PHE A 36 15.261 14.280 -9.032 1.00 0.00 H new ATOM 578 N ARG A 37 13.574 16.051 -1.055 1.00 0.00 N ATOM 579 CA ARG A 37 13.204 16.005 0.361 1.00 0.00 C ATOM 580 C ARG A 37 11.696 15.849 0.494 1.00 0.00 C ATOM 581 O ARG A 37 10.938 16.785 0.246 1.00 0.00 O ATOM 582 CB ARG A 37 13.646 17.298 1.070 1.00 0.00 C ATOM 583 CG ARG A 37 15.169 17.421 1.045 1.00 0.00 C ATOM 584 CD ARG A 37 15.597 18.645 1.863 1.00 0.00 C ATOM 585 NE ARG A 37 15.078 19.868 1.265 1.00 0.00 N ATOM 586 CZ ARG A 37 15.240 21.047 1.861 1.00 0.00 C ATOM 587 NH1 ARG A 37 15.879 21.121 2.997 1.00 0.00 N ATOM 588 NH2 ARG A 37 14.758 22.127 1.311 1.00 0.00 N1+ ATOM 0 H ARG A 37 13.392 16.942 -1.517 1.00 0.00 H new ATOM 0 HA ARG A 37 13.703 15.154 0.825 1.00 0.00 H new ATOM 0 HB2 ARG A 37 13.196 18.162 0.580 1.00 0.00 H new ATOM 0 HB3 ARG A 37 13.291 17.296 2.101 1.00 0.00 H new ATOM 0 HG2 ARG A 37 15.624 16.519 1.455 1.00 0.00 H new ATOM 0 HG3 ARG A 37 15.520 17.516 0.017 1.00 0.00 H new ATOM 0 HD2 ARG A 37 15.233 18.551 2.886 1.00 0.00 H new ATOM 0 HD3 ARG A 37 16.685 18.692 1.915 1.00 0.00 H new ATOM 0 HE ARG A 37 14.582 19.820 0.375 1.00 0.00 H new ATOM 0 HH11 ARG A 37 16.254 20.276 3.427 1.00 0.00 H new ATOM 0 HH12 ARG A 37 16.003 22.024 3.454 1.00 0.00 H new ATOM 0 HH21 ARG A 37 14.257 22.068 0.424 1.00 0.00 H new ATOM 0 HH22 ARG A 37 14.882 23.031 1.767 1.00 0.00 H new ATOM 602 N CYS A 38 11.263 14.649 0.863 1.00 0.00 N ATOM 603 CA CYS A 38 9.837 14.365 1.014 1.00 0.00 C ATOM 604 C CYS A 38 9.484 14.196 2.479 1.00 0.00 C ATOM 605 O CYS A 38 10.069 13.367 3.177 1.00 0.00 O ATOM 606 CB CYS A 38 9.476 13.089 0.262 1.00 0.00 C ATOM 607 SG CYS A 38 7.702 12.768 0.422 1.00 0.00 S ATOM 0 H CYS A 38 11.875 13.858 1.063 1.00 0.00 H new ATOM 0 HA CYS A 38 9.275 15.203 0.603 1.00 0.00 H new ATOM 0 HB2 CYS A 38 9.744 13.187 -0.790 1.00 0.00 H new ATOM 0 HB3 CYS A 38 10.045 12.248 0.659 1.00 0.00 H new ATOM 0 HG CYS A 38 7.051 13.892 0.365 1.00 0.00 H new ATOM 613 N ASN A 39 8.519 14.980 2.942 1.00 0.00 N ATOM 614 CA ASN A 39 8.082 14.904 4.342 1.00 0.00 C ATOM 615 C ASN A 39 6.738 14.203 4.427 1.00 0.00 C ATOM 616 O ASN A 39 5.938 14.273 3.498 1.00 0.00 O ATOM 617 CB ASN A 39 7.966 16.305 4.945 1.00 0.00 C ATOM 618 CG ASN A 39 9.352 16.916 5.093 1.00 0.00 C ATOM 619 OD1 ASN A 39 10.351 16.201 5.076 1.00 0.00 O ATOM 620 ND2 ASN A 39 9.473 18.207 5.238 1.00 0.00 N ATOM 0 H ASN A 39 8.024 15.672 2.380 1.00 0.00 H new ATOM 0 HA ASN A 39 8.824 14.338 4.905 1.00 0.00 H new ATOM 0 HB2 ASN A 39 7.346 16.936 4.308 1.00 0.00 H new ATOM 0 HB3 ASN A 39 7.475 16.254 5.917 1.00 0.00 H new ATOM 0 HD21 ASN A 39 10.398 18.625 5.337 1.00 0.00 H new ATOM 0 HD22 ASN A 39 8.642 18.799 5.252 1.00 0.00 H new ATOM 627 N VAL A 40 6.493 13.521 5.543 1.00 0.00 N ATOM 628 CA VAL A 40 5.233 12.805 5.735 1.00 0.00 C ATOM 629 C VAL A 40 4.517 13.325 6.963 1.00 0.00 C ATOM 630 O VAL A 40 5.030 13.246 8.076 1.00 0.00 O ATOM 631 CB VAL A 40 5.509 11.305 5.899 1.00 0.00 C ATOM 632 CG1 VAL A 40 6.546 11.079 7.007 1.00 0.00 C ATOM 633 CG2 VAL A 40 4.211 10.570 6.260 1.00 0.00 C ATOM 0 H VAL A 40 7.145 13.449 6.324 1.00 0.00 H new ATOM 0 HA VAL A 40 4.601 12.965 4.861 1.00 0.00 H new ATOM 0 HB VAL A 40 5.896 10.916 4.957 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.735 10.011 7.116 1.00 0.00 H new ATOM 0 HG12 VAL A 40 7.474 11.587 6.746 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.166 11.478 7.948 1.00 0.00 H new ATOM 0 HG21 VAL A 40 4.415 9.506 6.375 1.00 0.00 H new ATOM 0 HG22 VAL A 40 3.816 10.967 7.195 1.00 0.00 H new ATOM 0 HG23 VAL A 40 3.478 10.715 5.467 1.00 0.00 H new ATOM 643 N THR A 41 3.316 13.843 6.751 1.00 0.00 N ATOM 644 CA THR A 41 2.509 14.369 7.859 1.00 0.00 C ATOM 645 C THR A 41 1.502 13.326 8.328 1.00 0.00 C ATOM 646 O THR A 41 0.662 12.872 7.554 1.00 0.00 O ATOM 647 CB THR A 41 1.761 15.629 7.420 1.00 0.00 C ATOM 648 OG1 THR A 41 2.701 16.617 7.029 1.00 0.00 O ATOM 649 CG2 THR A 41 0.917 16.156 8.584 1.00 0.00 C ATOM 0 H THR A 41 2.876 13.913 5.834 1.00 0.00 H new ATOM 0 HA THR A 41 3.181 14.614 8.681 1.00 0.00 H new ATOM 0 HB THR A 41 1.107 15.393 6.580 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.226 17.426 6.745 1.00 0.00 H new ATOM 0 HG21 THR A 41 0.385 17.054 8.270 1.00 0.00 H new ATOM 0 HG22 THR A 41 0.198 15.395 8.886 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.567 16.395 9.426 1.00 0.00 H new ATOM 657 N PHE A 42 1.593 12.944 9.604 1.00 0.00 N ATOM 658 CA PHE A 42 0.681 11.944 10.163 1.00 0.00 C ATOM 659 C PHE A 42 0.300 12.317 11.596 1.00 0.00 C ATOM 660 O PHE A 42 1.149 12.733 12.383 1.00 0.00 O ATOM 661 CB PHE A 42 1.360 10.556 10.145 1.00 0.00 C ATOM 662 CG PHE A 42 0.313 9.467 10.054 1.00 0.00 C ATOM 663 CD1 PHE A 42 -0.503 9.415 8.929 1.00 0.00 C ATOM 664 CD2 PHE A 42 0.148 8.532 11.083 1.00 0.00 C ATOM 665 CE1 PHE A 42 -1.488 8.435 8.817 1.00 0.00 C ATOM 666 CE2 PHE A 42 -0.840 7.542 10.970 1.00 0.00 C ATOM 667 CZ PHE A 42 -1.656 7.496 9.837 1.00 0.00 C ATOM 0 H PHE A 42 2.281 13.307 10.263 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.225 11.912 9.557 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.042 10.487 9.298 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.957 10.423 11.047 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -0.373 10.138 8.137 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.778 8.573 11.959 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.121 8.402 7.942 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -0.970 6.816 11.759 1.00 0.00 H new ATOM 0 HZ PHE A 42 -2.417 6.734 9.750 1.00 0.00 H new ATOM 677 N CYS A 43 -0.976 12.156 11.928 1.00 0.00 N ATOM 678 CA CYS A 43 -1.451 12.472 13.270 1.00 0.00 C ATOM 679 C CYS A 43 -0.894 13.815 13.738 1.00 0.00 C ATOM 680 O CYS A 43 -0.571 13.990 14.913 1.00 0.00 O ATOM 681 CB CYS A 43 -1.032 11.367 14.244 1.00 0.00 C ATOM 682 SG CYS A 43 -1.216 9.755 13.442 1.00 0.00 S ATOM 0 H CYS A 43 -1.695 11.811 11.292 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.539 12.539 13.245 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.002 11.515 14.555 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.645 11.409 15.144 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.460 9.707 12.386 1.00 0.00 H new ATOM 688 N GLY A 44 -0.795 14.759 12.810 1.00 0.00 N ATOM 689 CA GLY A 44 -0.284 16.086 13.139 1.00 0.00 C ATOM 690 C GLY A 44 1.207 16.042 13.451 1.00 0.00 C ATOM 691 O GLY A 44 1.699 16.808 14.278 1.00 0.00 O ATOM 0 H GLY A 44 -1.059 14.634 11.833 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.464 16.765 12.305 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.826 16.485 13.997 1.00 0.00 H new ATOM 695 N GLN A 45 1.923 15.137 12.789 1.00 0.00 N ATOM 696 CA GLN A 45 3.363 14.996 13.002 1.00 0.00 C ATOM 697 C GLN A 45 4.079 14.848 11.669 1.00 0.00 C ATOM 698 O GLN A 45 3.746 13.972 10.872 1.00 0.00 O ATOM 699 CB GLN A 45 3.642 13.773 13.870 1.00 0.00 C ATOM 700 CG GLN A 45 2.916 13.918 15.208 1.00 0.00 C ATOM 701 CD GLN A 45 3.461 15.120 15.971 1.00 0.00 C ATOM 702 OE1 GLN A 45 4.673 15.243 16.150 1.00 0.00 O ATOM 703 NE2 GLN A 45 2.635 16.018 16.432 1.00 0.00 N ATOM 0 H GLN A 45 1.532 14.492 12.102 1.00 0.00 H new ATOM 0 HA GLN A 45 3.731 15.889 13.507 1.00 0.00 H new ATOM 0 HB2 GLN A 45 3.309 12.869 13.360 1.00 0.00 H new ATOM 0 HB3 GLN A 45 4.714 13.669 14.036 1.00 0.00 H new ATOM 0 HG2 GLN A 45 1.846 14.039 15.039 1.00 0.00 H new ATOM 0 HG3 GLN A 45 3.045 13.012 15.801 1.00 0.00 H new ATOM 0 HE21 GLN A 45 1.632 15.913 16.282 1.00 0.00 H new ATOM 0 HE22 GLN A 45 2.992 16.825 16.943 1.00 0.00 H new ATOM 712 N THR A 46 5.063 15.717 11.428 1.00 0.00 N ATOM 713 CA THR A 46 5.821 15.683 10.179 1.00 0.00 C ATOM 714 C THR A 46 7.215 15.111 10.399 1.00 0.00 C ATOM 715 O THR A 46 8.083 15.762 10.979 1.00 0.00 O ATOM 716 CB THR A 46 5.944 17.097 9.610 1.00 0.00 C ATOM 717 OG1 THR A 46 6.773 17.876 10.462 1.00 0.00 O ATOM 718 CG2 THR A 46 4.558 17.738 9.519 1.00 0.00 C ATOM 0 H THR A 46 5.351 16.448 12.078 1.00 0.00 H new ATOM 0 HA THR A 46 5.287 15.042 9.477 1.00 0.00 H new ATOM 0 HB THR A 46 6.384 17.051 8.614 1.00 0.00 H new ATOM 0 HG1 THR A 46 7.633 17.423 10.585 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.649 18.746 9.113 1.00 0.00 H new ATOM 0 HG22 THR A 46 3.923 17.140 8.866 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.113 17.786 10.513 1.00 0.00 H new ATOM 726 N PHE A 47 7.420 13.885 9.923 1.00 0.00 N ATOM 727 CA PHE A 47 8.713 13.222 10.060 1.00 0.00 C ATOM 728 C PHE A 47 9.569 13.490 8.830 1.00 0.00 C ATOM 729 O PHE A 47 9.066 13.511 7.705 1.00 0.00 O ATOM 730 CB PHE A 47 8.517 11.714 10.233 1.00 0.00 C ATOM 731 CG PHE A 47 8.027 11.429 11.631 1.00 0.00 C ATOM 732 CD1 PHE A 47 6.686 11.644 11.948 1.00 0.00 C ATOM 733 CD2 PHE A 47 8.910 10.940 12.601 1.00 0.00 C ATOM 734 CE1 PHE A 47 6.222 11.372 13.241 1.00 0.00 C ATOM 735 CE2 PHE A 47 8.449 10.671 13.894 1.00 0.00 C ATOM 736 CZ PHE A 47 7.105 10.887 14.215 1.00 0.00 C ATOM 0 H PHE A 47 6.710 13.333 9.441 1.00 0.00 H new ATOM 0 HA PHE A 47 9.218 13.619 10.941 1.00 0.00 H new ATOM 0 HB2 PHE A 47 7.799 11.343 9.502 1.00 0.00 H new ATOM 0 HB3 PHE A 47 9.456 11.191 10.051 1.00 0.00 H new ATOM 0 HD1 PHE A 47 6.006 12.020 11.197 1.00 0.00 H new ATOM 0 HD2 PHE A 47 9.947 10.770 12.351 1.00 0.00 H new ATOM 0 HE1 PHE A 47 5.183 11.536 13.488 1.00 0.00 H new ATOM 0 HE2 PHE A 47 9.130 10.297 14.644 1.00 0.00 H new ATOM 0 HZ PHE A 47 6.748 10.680 15.213 1.00 0.00 H new ATOM 746 N GLN A 48 10.863 13.698 9.053 1.00 0.00 N ATOM 747 CA GLN A 48 11.790 13.971 7.958 1.00 0.00 C ATOM 748 C GLN A 48 13.185 13.466 8.307 1.00 0.00 C ATOM 749 O GLN A 48 13.555 13.394 9.479 1.00 0.00 O ATOM 750 CB GLN A 48 11.840 15.476 7.681 1.00 0.00 C ATOM 751 CG GLN A 48 12.770 15.746 6.497 1.00 0.00 C ATOM 752 CD GLN A 48 12.712 17.221 6.112 1.00 0.00 C ATOM 753 OE1 GLN A 48 12.752 18.092 6.982 1.00 0.00 O ATOM 754 NE2 GLN A 48 12.625 17.555 4.855 1.00 0.00 N ATOM 0 H GLN A 48 11.293 13.683 9.978 1.00 0.00 H new ATOM 0 HA GLN A 48 11.440 13.452 7.066 1.00 0.00 H new ATOM 0 HB2 GLN A 48 10.839 15.850 7.464 1.00 0.00 H new ATOM 0 HB3 GLN A 48 12.194 16.008 8.564 1.00 0.00 H new ATOM 0 HG2 GLN A 48 13.792 15.470 6.757 1.00 0.00 H new ATOM 0 HG3 GLN A 48 12.479 15.128 5.647 1.00 0.00 H new ATOM 0 HE21 GLN A 48 12.592 16.832 4.136 1.00 0.00 H new ATOM 0 HE22 GLN A 48 12.590 18.539 4.590 1.00 0.00 H new ATOM 763 N SER A 49 13.957 13.120 7.279 1.00 0.00 N ATOM 764 CA SER A 49 15.318 12.622 7.477 1.00 0.00 C ATOM 765 C SER A 49 16.327 13.756 7.342 1.00 0.00 C ATOM 766 O SER A 49 16.026 14.804 6.768 1.00 0.00 O ATOM 767 CB SER A 49 15.628 11.537 6.447 1.00 0.00 C ATOM 768 OG SER A 49 14.775 10.423 6.672 1.00 0.00 O ATOM 0 H SER A 49 13.665 13.175 6.303 1.00 0.00 H new ATOM 0 HA SER A 49 15.391 12.203 8.481 1.00 0.00 H new ATOM 0 HB2 SER A 49 15.483 11.924 5.438 1.00 0.00 H new ATOM 0 HB3 SER A 49 16.672 11.233 6.524 1.00 0.00 H new ATOM 0 HG SER A 49 14.969 9.724 6.013 1.00 0.00 H new ATOM 774 N SER A 50 17.524 13.543 7.879 1.00 0.00 N ATOM 775 CA SER A 50 18.576 14.555 7.817 1.00 0.00 C ATOM 776 C SER A 50 19.377 14.422 6.526 1.00 0.00 C ATOM 777 O SER A 50 20.227 15.259 6.225 1.00 0.00 O ATOM 778 CB SER A 50 19.511 14.405 9.013 1.00 0.00 C ATOM 779 OG SER A 50 18.782 14.643 10.211 1.00 0.00 O ATOM 0 H SER A 50 17.790 12.684 8.360 1.00 0.00 H new ATOM 0 HA SER A 50 18.108 15.539 7.839 1.00 0.00 H new ATOM 0 HB2 SER A 50 19.943 13.404 9.029 1.00 0.00 H new ATOM 0 HB3 SER A 50 20.340 15.108 8.932 1.00 0.00 H new ATOM 0 HG SER A 50 19.379 14.546 10.982 1.00 0.00 H new ATOM 785 N GLU A 51 19.101 13.359 5.769 1.00 0.00 N ATOM 786 CA GLU A 51 19.798 13.107 4.507 1.00 0.00 C ATOM 787 C GLU A 51 18.824 13.192 3.342 1.00 0.00 C ATOM 788 O GLU A 51 17.627 12.943 3.490 1.00 0.00 O ATOM 789 CB GLU A 51 20.453 11.724 4.534 1.00 0.00 C ATOM 790 CG GLU A 51 21.549 11.681 5.611 1.00 0.00 C ATOM 791 CD GLU A 51 20.932 11.451 6.989 1.00 0.00 C ATOM 792 OE1 GLU A 51 19.716 11.427 7.074 1.00 0.00 O ATOM 793 OE2 GLU A 51 21.685 11.303 7.937 1.00 0.00 O1- ATOM 0 H GLU A 51 18.399 12.658 6.008 1.00 0.00 H new ATOM 0 HA GLU A 51 20.571 13.865 4.379 1.00 0.00 H new ATOM 0 HB2 GLU A 51 19.702 10.961 4.738 1.00 0.00 H new ATOM 0 HB3 GLU A 51 20.882 11.497 3.558 1.00 0.00 H new ATOM 0 HG2 GLU A 51 22.258 10.885 5.386 1.00 0.00 H new ATOM 0 HG3 GLU A 51 22.108 12.617 5.607 1.00 0.00 H new ATOM 800 N PHE A 52 19.358 13.561 2.184 1.00 0.00 N ATOM 801 CA PHE A 52 18.563 13.709 0.969 1.00 0.00 C ATOM 802 C PHE A 52 18.787 12.530 0.060 1.00 0.00 C ATOM 803 O PHE A 52 19.914 12.098 -0.178 1.00 0.00 O ATOM 804 CB PHE A 52 18.920 15.013 0.223 1.00 0.00 C ATOM 805 CG PHE A 52 20.356 15.354 0.489 1.00 0.00 C ATOM 806 CD1 PHE A 52 20.710 15.750 1.764 1.00 0.00 C ATOM 807 CD2 PHE A 52 21.312 15.287 -0.523 1.00 0.00 C ATOM 808 CE1 PHE A 52 22.040 16.087 2.056 1.00 0.00 C ATOM 809 CE2 PHE A 52 22.646 15.625 -0.249 1.00 0.00 C ATOM 810 CZ PHE A 52 23.012 16.025 1.045 1.00 0.00 C ATOM 0 H PHE A 52 20.350 13.765 2.060 1.00 0.00 H new ATOM 0 HA PHE A 52 17.513 13.754 1.258 1.00 0.00 H new ATOM 0 HB2 PHE A 52 18.755 14.891 -0.847 1.00 0.00 H new ATOM 0 HB3 PHE A 52 18.273 15.825 0.555 1.00 0.00 H new ATOM 0 HD1 PHE A 52 19.960 15.800 2.539 1.00 0.00 H new ATOM 0 HD2 PHE A 52 21.026 14.975 -1.517 1.00 0.00 H new ATOM 0 HE1 PHE A 52 22.315 16.393 3.055 1.00 0.00 H new ATOM 0 HE2 PHE A 52 23.389 15.577 -1.032 1.00 0.00 H new ATOM 0 HZ PHE A 52 24.038 16.284 1.262 1.00 0.00 H new ATOM 820 N PHE A 53 17.689 12.020 -0.434 1.00 0.00 N ATOM 821 CA PHE A 53 17.723 10.865 -1.340 1.00 0.00 C ATOM 822 C PHE A 53 17.926 11.318 -2.797 1.00 0.00 C ATOM 823 O PHE A 53 17.456 12.389 -3.185 1.00 0.00 O ATOM 824 CB PHE A 53 16.433 10.035 -1.232 1.00 0.00 C ATOM 825 CG PHE A 53 15.905 10.143 0.165 1.00 0.00 C ATOM 826 CD1 PHE A 53 15.136 11.243 0.529 1.00 0.00 C ATOM 827 CD2 PHE A 53 16.179 9.147 1.089 1.00 0.00 C ATOM 828 CE1 PHE A 53 14.638 11.355 1.825 1.00 0.00 C ATOM 829 CE2 PHE A 53 15.689 9.257 2.383 1.00 0.00 C ATOM 830 CZ PHE A 53 14.917 10.358 2.756 1.00 0.00 C ATOM 0 H PHE A 53 16.754 12.374 -0.234 1.00 0.00 H new ATOM 0 HA PHE A 53 18.565 10.241 -1.041 1.00 0.00 H new ATOM 0 HB2 PHE A 53 15.691 10.396 -1.945 1.00 0.00 H new ATOM 0 HB3 PHE A 53 16.633 8.993 -1.480 1.00 0.00 H new ATOM 0 HD1 PHE A 53 14.924 12.014 -0.197 1.00 0.00 H new ATOM 0 HD2 PHE A 53 16.771 8.290 0.804 1.00 0.00 H new ATOM 0 HE1 PHE A 53 14.040 12.209 2.106 1.00 0.00 H new ATOM 0 HE2 PHE A 53 15.907 8.485 3.106 1.00 0.00 H new ATOM 0 HZ PHE A 53 14.537 10.437 3.764 1.00 0.00 H new ATOM 840 N PRO A 54 18.608 10.532 -3.609 1.00 0.00 N ATOM 841 CA PRO A 54 18.859 10.872 -5.046 1.00 0.00 C ATOM 842 C PRO A 54 17.624 10.661 -5.924 1.00 0.00 C ATOM 843 O PRO A 54 17.643 10.965 -7.115 1.00 0.00 O ATOM 844 CB PRO A 54 19.996 9.920 -5.443 1.00 0.00 C ATOM 845 CG PRO A 54 19.824 8.722 -4.562 1.00 0.00 C ATOM 846 CD PRO A 54 19.221 9.235 -3.251 1.00 0.00 C ATOM 0 HA PRO A 54 19.109 11.924 -5.182 1.00 0.00 H new ATOM 0 HB2 PRO A 54 19.933 9.647 -6.496 1.00 0.00 H new ATOM 0 HB3 PRO A 54 20.970 10.384 -5.292 1.00 0.00 H new ATOM 0 HG2 PRO A 54 19.169 7.987 -5.029 1.00 0.00 H new ATOM 0 HG3 PRO A 54 20.780 8.230 -4.384 1.00 0.00 H new ATOM 0 HD2 PRO A 54 18.479 8.541 -2.857 1.00 0.00 H new ATOM 0 HD3 PRO A 54 19.985 9.355 -2.483 1.00 0.00 H new ATOM 854 N THR A 55 16.560 10.119 -5.336 1.00 0.00 N ATOM 855 CA THR A 55 15.323 9.856 -6.078 1.00 0.00 C ATOM 856 C THR A 55 14.104 10.304 -5.283 1.00 0.00 C ATOM 857 O THR A 55 14.148 10.413 -4.056 1.00 0.00 O ATOM 858 CB THR A 55 15.228 8.350 -6.390 1.00 0.00 C ATOM 859 OG1 THR A 55 15.811 7.625 -5.323 1.00 0.00 O ATOM 860 CG2 THR A 55 15.975 8.021 -7.682 1.00 0.00 C ATOM 0 H THR A 55 16.526 9.853 -4.352 1.00 0.00 H new ATOM 0 HA THR A 55 15.344 10.424 -7.008 1.00 0.00 H new ATOM 0 HB THR A 55 14.179 8.078 -6.511 1.00 0.00 H new ATOM 0 HG1 THR A 55 16.560 7.091 -5.661 1.00 0.00 H new ATOM 0 HG21 THR A 55 15.897 6.953 -7.886 1.00 0.00 H new ATOM 0 HG22 THR A 55 15.537 8.581 -8.508 1.00 0.00 H new ATOM 0 HG23 THR A 55 17.025 8.294 -7.575 1.00 0.00 H new ATOM 868 N LEU A 56 13.026 10.591 -6.006 1.00 0.00 N ATOM 869 CA LEU A 56 11.803 11.056 -5.367 1.00 0.00 C ATOM 870 C LEU A 56 11.160 9.959 -4.519 1.00 0.00 C ATOM 871 O LEU A 56 11.045 10.100 -3.300 1.00 0.00 O ATOM 872 CB LEU A 56 10.808 11.541 -6.438 1.00 0.00 C ATOM 873 CG LEU A 56 10.217 12.895 -6.033 1.00 0.00 C ATOM 874 CD1 LEU A 56 9.403 13.441 -7.185 1.00 0.00 C ATOM 875 CD2 LEU A 56 9.320 12.719 -4.802 1.00 0.00 C ATOM 0 H LEU A 56 12.975 10.511 -7.022 1.00 0.00 H new ATOM 0 HA LEU A 56 12.062 11.882 -4.705 1.00 0.00 H new ATOM 0 HB2 LEU A 56 11.312 11.629 -7.401 1.00 0.00 H new ATOM 0 HB3 LEU A 56 10.010 10.809 -6.562 1.00 0.00 H new ATOM 0 HG LEU A 56 11.021 13.590 -5.790 1.00 0.00 H new ATOM 0 HD11 LEU A 56 8.978 14.405 -6.906 1.00 0.00 H new ATOM 0 HD12 LEU A 56 10.045 13.566 -8.057 1.00 0.00 H new ATOM 0 HD13 LEU A 56 8.598 12.746 -7.424 1.00 0.00 H new ATOM 0 HD21 LEU A 56 8.901 13.684 -4.516 1.00 0.00 H new ATOM 0 HD22 LEU A 56 8.511 12.027 -5.037 1.00 0.00 H new ATOM 0 HD23 LEU A 56 9.909 12.320 -3.976 1.00 0.00 H new ATOM 887 N LYS A 57 10.715 8.888 -5.164 1.00 0.00 N ATOM 888 CA LYS A 57 10.049 7.809 -4.451 1.00 0.00 C ATOM 889 C LYS A 57 10.904 7.323 -3.296 1.00 0.00 C ATOM 890 O LYS A 57 10.389 6.932 -2.250 1.00 0.00 O ATOM 891 CB LYS A 57 9.793 6.658 -5.423 1.00 0.00 C ATOM 892 CG LYS A 57 11.068 6.390 -6.236 1.00 0.00 C ATOM 893 CD LYS A 57 10.880 5.145 -7.109 1.00 0.00 C ATOM 894 CE LYS A 57 9.933 5.447 -8.276 1.00 0.00 C ATOM 895 NZ LYS A 57 10.081 4.393 -9.319 1.00 0.00 N1+ ATOM 0 H LYS A 57 10.803 8.745 -6.170 1.00 0.00 H new ATOM 0 HA LYS A 57 9.105 8.176 -4.048 1.00 0.00 H new ATOM 0 HB2 LYS A 57 9.502 5.762 -4.875 1.00 0.00 H new ATOM 0 HB3 LYS A 57 8.968 6.906 -6.090 1.00 0.00 H new ATOM 0 HG2 LYS A 57 11.298 7.252 -6.862 1.00 0.00 H new ATOM 0 HG3 LYS A 57 11.915 6.249 -5.564 1.00 0.00 H new ATOM 0 HD2 LYS A 57 11.845 4.813 -7.492 1.00 0.00 H new ATOM 0 HD3 LYS A 57 10.478 4.329 -6.508 1.00 0.00 H new ATOM 0 HE2 LYS A 57 8.902 5.482 -7.923 1.00 0.00 H new ATOM 0 HE3 LYS A 57 10.159 6.426 -8.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 9.439 4.596 -10.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 11.062 4.380 -9.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 9.845 3.466 -8.911 1.00 0.00 H new ATOM 909 N SER A 58 12.213 7.363 -3.477 1.00 0.00 N ATOM 910 CA SER A 58 13.115 6.929 -2.428 1.00 0.00 C ATOM 911 C SER A 58 12.861 7.728 -1.158 1.00 0.00 C ATOM 912 O SER A 58 12.975 7.204 -0.052 1.00 0.00 O ATOM 913 CB SER A 58 14.559 7.108 -2.881 1.00 0.00 C ATOM 914 OG SER A 58 14.861 6.111 -3.851 1.00 0.00 O ATOM 0 H SER A 58 12.669 7.687 -4.330 1.00 0.00 H new ATOM 0 HA SER A 58 12.937 5.874 -2.219 1.00 0.00 H new ATOM 0 HB2 SER A 58 14.701 8.102 -3.304 1.00 0.00 H new ATOM 0 HB3 SER A 58 15.235 7.024 -2.030 1.00 0.00 H new ATOM 0 HG SER A 58 15.353 6.517 -4.595 1.00 0.00 H new ATOM 920 N ALA A 59 12.516 9.001 -1.323 1.00 0.00 N ATOM 921 CA ALA A 59 12.245 9.859 -0.176 1.00 0.00 C ATOM 922 C ALA A 59 10.929 9.479 0.502 1.00 0.00 C ATOM 923 O ALA A 59 10.839 9.454 1.731 1.00 0.00 O ATOM 924 CB ALA A 59 12.191 11.314 -0.633 1.00 0.00 C ATOM 0 H ALA A 59 12.418 9.457 -2.230 1.00 0.00 H new ATOM 0 HA ALA A 59 13.048 9.728 0.550 1.00 0.00 H new ATOM 0 HB1 ALA A 59 11.988 11.957 0.223 1.00 0.00 H new ATOM 0 HB2 ALA A 59 13.147 11.592 -1.077 1.00 0.00 H new ATOM 0 HB3 ALA A 59 11.399 11.434 -1.372 1.00 0.00 H new ATOM 930 N GLU A 60 9.915 9.181 -0.303 1.00 0.00 N ATOM 931 CA GLU A 60 8.607 8.800 0.230 1.00 0.00 C ATOM 932 C GLU A 60 8.719 7.517 1.044 1.00 0.00 C ATOM 933 O GLU A 60 8.100 7.386 2.098 1.00 0.00 O ATOM 934 CB GLU A 60 7.624 8.595 -0.921 1.00 0.00 C ATOM 935 CG GLU A 60 7.325 9.941 -1.583 1.00 0.00 C ATOM 936 CD GLU A 60 6.437 9.736 -2.803 1.00 0.00 C ATOM 937 OE1 GLU A 60 6.122 8.594 -3.097 1.00 0.00 O ATOM 938 OE2 GLU A 60 6.082 10.724 -3.427 1.00 0.00 O1- ATOM 0 H GLU A 60 9.970 9.195 -1.321 1.00 0.00 H new ATOM 0 HA GLU A 60 8.246 9.597 0.880 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.043 7.903 -1.652 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.702 8.147 -0.550 1.00 0.00 H new ATOM 0 HG2 GLU A 60 6.832 10.604 -0.872 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.256 10.425 -1.878 1.00 0.00 H new ATOM 945 N HIS A 61 9.517 6.573 0.553 1.00 0.00 N ATOM 946 CA HIS A 61 9.702 5.307 1.254 1.00 0.00 C ATOM 947 C HIS A 61 10.388 5.537 2.606 1.00 0.00 C ATOM 948 O HIS A 61 9.931 5.055 3.644 1.00 0.00 O ATOM 949 CB HIS A 61 10.538 4.342 0.363 1.00 0.00 C ATOM 950 CG HIS A 61 11.859 4.011 1.023 1.00 0.00 C ATOM 951 ND1 HIS A 61 11.928 3.317 2.219 1.00 0.00 N ATOM 952 CD2 HIS A 61 13.157 4.329 0.703 1.00 0.00 C ATOM 953 CE1 HIS A 61 13.220 3.240 2.575 1.00 0.00 C ATOM 954 NE2 HIS A 61 14.014 3.840 1.686 1.00 0.00 N ATOM 0 H HIS A 61 10.041 6.659 -0.318 1.00 0.00 H new ATOM 0 HA HIS A 61 8.729 4.855 1.448 1.00 0.00 H new ATOM 0 HB2 HIS A 61 9.976 3.425 0.185 1.00 0.00 H new ATOM 0 HB3 HIS A 61 10.717 4.801 -0.609 1.00 0.00 H new ATOM 0 HD1 HIS A 61 11.138 2.933 2.737 1.00 0.00 H new ATOM 0 HD2 HIS A 61 13.465 4.875 -0.176 1.00 0.00 H new ATOM 0 HE1 HIS A 61 13.574 2.752 3.471 1.00 0.00 H new ATOM 962 N ALA A 62 11.502 6.258 2.567 1.00 0.00 N ATOM 963 CA ALA A 62 12.268 6.530 3.774 1.00 0.00 C ATOM 964 C ALA A 62 11.471 7.403 4.727 1.00 0.00 C ATOM 965 O ALA A 62 11.559 7.252 5.945 1.00 0.00 O ATOM 966 CB ALA A 62 13.589 7.215 3.418 1.00 0.00 C ATOM 0 H ALA A 62 11.893 6.663 1.716 1.00 0.00 H new ATOM 0 HA ALA A 62 12.481 5.582 4.267 1.00 0.00 H new ATOM 0 HB1 ALA A 62 14.153 7.413 4.329 1.00 0.00 H new ATOM 0 HB2 ALA A 62 14.171 6.565 2.765 1.00 0.00 H new ATOM 0 HB3 ALA A 62 13.385 8.155 2.906 1.00 0.00 H new ATOM 972 N ALA A 63 10.698 8.323 4.163 1.00 0.00 N ATOM 973 CA ALA A 63 9.889 9.225 4.971 1.00 0.00 C ATOM 974 C ALA A 63 8.922 8.436 5.845 1.00 0.00 C ATOM 975 O ALA A 63 8.819 8.676 7.047 1.00 0.00 O ATOM 976 CB ALA A 63 9.099 10.167 4.066 1.00 0.00 C ATOM 0 H ALA A 63 10.615 8.463 3.156 1.00 0.00 H new ATOM 0 HA ALA A 63 10.554 9.805 5.611 1.00 0.00 H new ATOM 0 HB1 ALA A 63 8.496 10.839 4.677 1.00 0.00 H new ATOM 0 HB2 ALA A 63 9.789 10.751 3.458 1.00 0.00 H new ATOM 0 HB3 ALA A 63 8.446 9.585 3.416 1.00 0.00 H new ATOM 982 N ALA A 64 8.212 7.496 5.238 1.00 0.00 N ATOM 983 CA ALA A 64 7.258 6.678 5.975 1.00 0.00 C ATOM 984 C ALA A 64 7.982 5.745 6.947 1.00 0.00 C ATOM 985 O ALA A 64 7.462 5.430 8.008 1.00 0.00 O ATOM 986 CB ALA A 64 6.398 5.861 5.010 1.00 0.00 C ATOM 0 H ALA A 64 8.277 7.281 4.243 1.00 0.00 H new ATOM 0 HA ALA A 64 6.612 7.343 6.548 1.00 0.00 H new ATOM 0 HB1 ALA A 64 5.691 5.255 5.577 1.00 0.00 H new ATOM 0 HB2 ALA A 64 5.852 6.535 4.350 1.00 0.00 H new ATOM 0 HB3 ALA A 64 7.038 5.210 4.415 1.00 0.00 H new ATOM 992 N LYS A 65 9.177 5.294 6.571 1.00 0.00 N ATOM 993 CA LYS A 65 9.947 4.384 7.417 1.00 0.00 C ATOM 994 C LYS A 65 10.150 4.963 8.815 1.00 0.00 C ATOM 995 O LYS A 65 9.972 4.272 9.815 1.00 0.00 O ATOM 996 CB LYS A 65 11.307 4.139 6.772 1.00 0.00 C ATOM 997 CG LYS A 65 12.068 3.082 7.573 1.00 0.00 C ATOM 998 CD LYS A 65 13.395 2.754 6.876 1.00 0.00 C ATOM 999 CE LYS A 65 14.416 3.876 7.119 1.00 0.00 C ATOM 1000 NZ LYS A 65 15.765 3.420 6.682 1.00 0.00 N1+ ATOM 0 H LYS A 65 9.631 5.542 5.692 1.00 0.00 H new ATOM 0 HA LYS A 65 9.394 3.450 7.513 1.00 0.00 H new ATOM 0 HB2 LYS A 65 11.178 3.807 5.742 1.00 0.00 H new ATOM 0 HB3 LYS A 65 11.878 5.067 6.739 1.00 0.00 H new ATOM 0 HG2 LYS A 65 12.258 3.445 8.583 1.00 0.00 H new ATOM 0 HG3 LYS A 65 11.464 2.180 7.667 1.00 0.00 H new ATOM 0 HD2 LYS A 65 13.787 1.809 7.251 1.00 0.00 H new ATOM 0 HD3 LYS A 65 13.230 2.628 5.806 1.00 0.00 H new ATOM 0 HE2 LYS A 65 14.127 4.771 6.569 1.00 0.00 H new ATOM 0 HE3 LYS A 65 14.435 4.143 8.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 16.458 4.178 6.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 16.039 2.577 7.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 15.741 3.186 5.669 1.00 0.00 H new ATOM 1014 N ILE A 66 10.525 6.229 8.884 1.00 0.00 N ATOM 1015 CA ILE A 66 10.736 6.875 10.169 1.00 0.00 C ATOM 1016 C ILE A 66 9.399 7.162 10.851 1.00 0.00 C ATOM 1017 O ILE A 66 9.294 7.133 12.076 1.00 0.00 O ATOM 1018 CB ILE A 66 11.525 8.169 9.970 1.00 0.00 C ATOM 1019 CG1 ILE A 66 10.870 9.008 8.872 1.00 0.00 C ATOM 1020 CG2 ILE A 66 12.960 7.836 9.571 1.00 0.00 C ATOM 1021 CD1 ILE A 66 11.555 10.373 8.781 1.00 0.00 C ATOM 0 H ILE A 66 10.689 6.826 8.073 1.00 0.00 H new ATOM 0 HA ILE A 66 11.307 6.206 10.813 1.00 0.00 H new ATOM 0 HB ILE A 66 11.530 8.735 10.901 1.00 0.00 H new ATOM 0 HG12 ILE A 66 10.942 8.491 7.915 1.00 0.00 H new ATOM 0 HG13 ILE A 66 9.809 9.137 9.085 1.00 0.00 H new ATOM 0 HG21 ILE A 66 13.522 8.759 9.429 1.00 0.00 H new ATOM 0 HG22 ILE A 66 13.428 7.243 10.357 1.00 0.00 H new ATOM 0 HG23 ILE A 66 12.956 7.267 8.641 1.00 0.00 H new ATOM 0 HD11 ILE A 66 11.083 10.965 7.997 1.00 0.00 H new ATOM 0 HD12 ILE A 66 11.460 10.892 9.735 1.00 0.00 H new ATOM 0 HD13 ILE A 66 12.611 10.235 8.546 1.00 0.00 H new ATOM 1033 N ALA A 67 8.381 7.460 10.048 1.00 0.00 N ATOM 1034 CA ALA A 67 7.057 7.771 10.590 1.00 0.00 C ATOM 1035 C ALA A 67 6.389 6.534 11.191 1.00 0.00 C ATOM 1036 O ALA A 67 5.897 6.561 12.322 1.00 0.00 O ATOM 1037 CB ALA A 67 6.167 8.332 9.485 1.00 0.00 C ATOM 0 H ALA A 67 8.443 7.493 9.030 1.00 0.00 H new ATOM 0 HA ALA A 67 7.188 8.509 11.382 1.00 0.00 H new ATOM 0 HB1 ALA A 67 5.183 8.562 9.892 1.00 0.00 H new ATOM 0 HB2 ALA A 67 6.615 9.241 9.083 1.00 0.00 H new ATOM 0 HB3 ALA A 67 6.067 7.594 8.689 1.00 0.00 H new ATOM 1043 N VAL A 68 6.372 5.452 10.422 1.00 0.00 N ATOM 1044 CA VAL A 68 5.762 4.209 10.872 1.00 0.00 C ATOM 1045 C VAL A 68 6.520 3.648 12.069 1.00 0.00 C ATOM 1046 O VAL A 68 5.939 2.999 12.937 1.00 0.00 O ATOM 1047 CB VAL A 68 5.751 3.178 9.735 1.00 0.00 C ATOM 1048 CG1 VAL A 68 7.177 2.714 9.437 1.00 0.00 C ATOM 1049 CG2 VAL A 68 4.900 1.977 10.146 1.00 0.00 C ATOM 0 H VAL A 68 6.773 5.411 9.485 1.00 0.00 H new ATOM 0 HA VAL A 68 4.735 4.419 11.171 1.00 0.00 H new ATOM 0 HB VAL A 68 5.330 3.637 8.840 1.00 0.00 H new ATOM 0 HG11 VAL A 68 7.160 1.983 8.629 1.00 0.00 H new ATOM 0 HG12 VAL A 68 7.783 3.570 9.139 1.00 0.00 H new ATOM 0 HG13 VAL A 68 7.606 2.259 10.330 1.00 0.00 H new ATOM 0 HG21 VAL A 68 4.891 1.244 9.339 1.00 0.00 H new ATOM 0 HG22 VAL A 68 5.320 1.524 11.044 1.00 0.00 H new ATOM 0 HG23 VAL A 68 3.881 2.306 10.349 1.00 0.00 H new ATOM 1059 N ALA A 69 7.824 3.906 12.109 1.00 0.00 N ATOM 1060 CA ALA A 69 8.654 3.427 13.207 1.00 0.00 C ATOM 1061 C ALA A 69 8.317 4.165 14.501 1.00 0.00 C ATOM 1062 O ALA A 69 8.444 3.616 15.594 1.00 0.00 O ATOM 1063 CB ALA A 69 10.134 3.621 12.869 1.00 0.00 C ATOM 0 H ALA A 69 8.325 4.440 11.399 1.00 0.00 H new ATOM 0 HA ALA A 69 8.454 2.365 13.351 1.00 0.00 H new ATOM 0 HB1 ALA A 69 10.746 3.260 13.695 1.00 0.00 H new ATOM 0 HB2 ALA A 69 10.377 3.061 11.966 1.00 0.00 H new ATOM 0 HB3 ALA A 69 10.334 4.680 12.705 1.00 0.00 H new ATOM 1069 N SER A 70 7.886 5.416 14.365 1.00 0.00 N ATOM 1070 CA SER A 70 7.528 6.225 15.526 1.00 0.00 C ATOM 1071 C SER A 70 6.266 5.686 16.194 1.00 0.00 C ATOM 1072 O SER A 70 6.181 5.609 17.419 1.00 0.00 O ATOM 1073 CB SER A 70 7.312 7.678 15.104 1.00 0.00 C ATOM 1074 OG SER A 70 6.693 8.388 16.170 1.00 0.00 O ATOM 0 H SER A 70 7.777 5.889 13.468 1.00 0.00 H new ATOM 0 HA SER A 70 8.347 6.176 16.244 1.00 0.00 H new ATOM 0 HB2 SER A 70 8.265 8.140 14.848 1.00 0.00 H new ATOM 0 HB3 SER A 70 6.688 7.721 14.212 1.00 0.00 H new ATOM 0 HG SER A 70 5.916 8.878 15.829 1.00 0.00 H new