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 -127:sc= 0.0407 USER MOD Set 1.2: A 58 SER OG : rot -173:sc= 0.461 USER MOD Set 2.1: A 39 ASN : amide:sc= -2.59! C(o=-4.8!,f=-7.1!) USER MOD Set 2.2: A 48 GLN : amide:sc= -2.17! C(o=-4.8!,f=-5.3!) USER MOD Set 3.1: A 25 ASN : amide:sc= -1.49 K(o=-3.3,f=-2) USER MOD Set 3.2: A 38 CYS SG : rot 70:sc= -1.78 USER MOD Set 4.1: A 12 TYR OH : rot 180:sc= 0 USER MOD Set 4.2: A 16 HIS : no HE2:sc= -4.23! C(o=-4.2!,f=-5.4!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -0.28 X(o=-0.28,f=-0.42) USER MOD Single : A 10 GLN : amide:sc= -0.105 X(o=-0.11,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 17 ASN : amide:sc= -2.24 K(o=-2.2,f=-0.43) USER MOD Single : A 23 TYR OH : rot 150:sc= -1.96! USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.0383 USER MOD Single : A 43 CYS SG : rot -48:sc= 0.144! USER MOD Single : A 45 GLN : amide:sc= -0.306 K(o=-0.31,f=-1.3) USER MOD Single : A 46 THR OG1 : rot 61:sc= 1.16 USER MOD Single : A 49 SER OG : rot -161:sc= 1.03 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ -161:sc= -0.0627 (180deg=-0.444) USER MOD Single : A 61 HIS : no HD1:sc= -1.88 K(o=-1.9,f=-2.5!) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 SER OG : rot -61:sc= 0.728 USER MOD ----------------------------------------------------------------- ATOM 49 N VAL A 4 7.383 -0.359 0.134 1.00 0.00 N ATOM 50 CA VAL A 4 6.455 -1.122 0.954 1.00 0.00 C ATOM 51 C VAL A 4 5.939 -0.277 2.112 1.00 0.00 C ATOM 52 O VAL A 4 4.880 -0.556 2.669 1.00 0.00 O ATOM 53 CB VAL A 4 7.170 -2.345 1.504 1.00 0.00 C ATOM 54 CG1 VAL A 4 7.493 -3.310 0.360 1.00 0.00 C ATOM 55 CG2 VAL A 4 8.473 -1.923 2.202 1.00 0.00 C ATOM 0 HA VAL A 4 5.607 -1.424 0.339 1.00 0.00 H new ATOM 0 HB VAL A 4 6.521 -2.840 2.227 1.00 0.00 H new ATOM 0 HG11 VAL A 4 8.006 -4.186 0.757 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.568 -3.620 -0.126 1.00 0.00 H new ATOM 0 HG13 VAL A 4 8.135 -2.812 -0.366 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.979 -2.806 2.593 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.123 -1.420 1.486 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.243 -1.244 3.023 1.00 0.00 H new ATOM 65 N TYR A 5 6.697 0.753 2.477 1.00 0.00 N ATOM 66 CA TYR A 5 6.306 1.621 3.583 1.00 0.00 C ATOM 67 C TYR A 5 4.968 2.293 3.291 1.00 0.00 C ATOM 68 O TYR A 5 4.117 2.417 4.173 1.00 0.00 O ATOM 69 CB TYR A 5 7.374 2.692 3.798 1.00 0.00 C ATOM 70 CG TYR A 5 8.736 2.043 3.870 1.00 0.00 C ATOM 71 CD1 TYR A 5 9.440 1.765 2.695 1.00 0.00 C ATOM 72 CD2 TYR A 5 9.291 1.724 5.107 1.00 0.00 C ATOM 73 CE1 TYR A 5 10.703 1.164 2.763 1.00 0.00 C ATOM 74 CE2 TYR A 5 10.553 1.121 5.179 1.00 0.00 C ATOM 75 CZ TYR A 5 11.258 0.839 4.005 1.00 0.00 C ATOM 76 OH TYR A 5 12.503 0.247 4.069 1.00 0.00 O ATOM 0 H TYR A 5 7.577 1.005 2.028 1.00 0.00 H new ATOM 0 HA TYR A 5 6.206 1.013 4.482 1.00 0.00 H new ATOM 0 HB2 TYR A 5 7.347 3.415 2.983 1.00 0.00 H new ATOM 0 HB3 TYR A 5 7.173 3.241 4.718 1.00 0.00 H new ATOM 0 HD1 TYR A 5 9.010 2.013 1.736 1.00 0.00 H new ATOM 0 HD2 TYR A 5 8.746 1.942 6.014 1.00 0.00 H new ATOM 0 HE1 TYR A 5 11.249 0.951 1.856 1.00 0.00 H new ATOM 0 HE2 TYR A 5 10.981 0.874 6.139 1.00 0.00 H new ATOM 0 HH TYR A 5 12.742 0.088 5.006 1.00 0.00 H new ATOM 86 N LYS A 6 4.787 2.727 2.048 1.00 0.00 N ATOM 87 CA LYS A 6 3.547 3.384 1.650 1.00 0.00 C ATOM 88 C LYS A 6 2.355 2.463 1.883 1.00 0.00 C ATOM 89 O LYS A 6 1.296 2.901 2.333 1.00 0.00 O ATOM 90 CB LYS A 6 3.615 3.775 0.172 1.00 0.00 C ATOM 91 CG LYS A 6 2.359 4.559 -0.211 1.00 0.00 C ATOM 92 CD LYS A 6 2.460 5.009 -1.670 1.00 0.00 C ATOM 93 CE LYS A 6 1.210 5.806 -2.045 1.00 0.00 C ATOM 94 NZ LYS A 6 1.314 6.256 -3.462 1.00 0.00 N1+ ATOM 0 H LYS A 6 5.478 2.637 1.303 1.00 0.00 H new ATOM 0 HA LYS A 6 3.421 4.281 2.256 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.503 4.379 -0.014 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.701 2.882 -0.447 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.474 3.938 -0.072 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.246 5.426 0.440 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.351 5.621 -1.812 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.561 4.142 -2.323 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.320 5.191 -1.912 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.104 6.667 -1.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.464 6.798 -3.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.155 6.857 -3.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.396 5.427 -4.084 1.00 0.00 H new ATOM 108 N GLY A 7 2.532 1.183 1.573 1.00 0.00 N ATOM 109 CA GLY A 7 1.465 0.208 1.756 1.00 0.00 C ATOM 110 C GLY A 7 1.217 -0.064 3.237 1.00 0.00 C ATOM 111 O GLY A 7 0.120 -0.459 3.629 1.00 0.00 O ATOM 0 H GLY A 7 3.399 0.799 1.196 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.549 0.575 1.292 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.727 -0.722 1.251 1.00 0.00 H new ATOM 115 N GLN A 8 2.243 0.150 4.056 1.00 0.00 N ATOM 116 CA GLN A 8 2.124 -0.076 5.494 1.00 0.00 C ATOM 117 C GLN A 8 1.373 1.061 6.172 1.00 0.00 C ATOM 118 O GLN A 8 0.451 0.838 6.954 1.00 0.00 O ATOM 119 CB GLN A 8 3.518 -0.214 6.115 1.00 0.00 C ATOM 120 CG GLN A 8 4.152 -1.534 5.667 1.00 0.00 C ATOM 121 CD GLN A 8 3.400 -2.713 6.276 1.00 0.00 C ATOM 122 OE1 GLN A 8 3.192 -2.756 7.488 1.00 0.00 O ATOM 123 NE2 GLN A 8 2.977 -3.674 5.503 1.00 0.00 N ATOM 0 H GLN A 8 3.160 0.477 3.752 1.00 0.00 H new ATOM 0 HA GLN A 8 1.560 -0.996 5.646 1.00 0.00 H new ATOM 0 HB2 GLN A 8 4.146 0.624 5.813 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.447 -0.183 7.202 1.00 0.00 H new ATOM 0 HG2 GLN A 8 4.133 -1.604 4.579 1.00 0.00 H new ATOM 0 HG3 GLN A 8 5.198 -1.565 5.971 1.00 0.00 H new ATOM 0 HE21 GLN A 8 3.151 -3.635 4.499 1.00 0.00 H new ATOM 0 HE22 GLN A 8 2.472 -4.465 5.903 1.00 0.00 H new ATOM 132 N LEU A 9 1.779 2.282 5.864 1.00 0.00 N ATOM 133 CA LEU A 9 1.146 3.456 6.454 1.00 0.00 C ATOM 134 C LEU A 9 -0.306 3.526 6.054 1.00 0.00 C ATOM 135 O LEU A 9 -1.166 3.844 6.871 1.00 0.00 O ATOM 136 CB LEU A 9 1.877 4.734 6.011 1.00 0.00 C ATOM 137 CG LEU A 9 1.290 5.957 6.739 1.00 0.00 C ATOM 138 CD1 LEU A 9 1.533 5.852 8.259 1.00 0.00 C ATOM 139 CD2 LEU A 9 1.944 7.232 6.190 1.00 0.00 C ATOM 0 H LEU A 9 2.538 2.488 5.214 1.00 0.00 H new ATOM 0 HA LEU A 9 1.207 3.374 7.539 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.942 4.648 6.229 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.781 4.862 4.933 1.00 0.00 H new ATOM 0 HG LEU A 9 0.214 5.992 6.567 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.111 6.725 8.756 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.055 4.950 8.642 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.604 5.806 8.454 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.532 8.102 6.702 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.020 7.189 6.356 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.745 7.312 5.121 1.00 0.00 H new ATOM 151 N GLN A 10 -0.578 3.242 4.799 1.00 0.00 N ATOM 152 CA GLN A 10 -1.940 3.303 4.327 1.00 0.00 C ATOM 153 C GLN A 10 -2.803 2.264 5.034 1.00 0.00 C ATOM 154 O GLN A 10 -3.938 2.541 5.422 1.00 0.00 O ATOM 155 CB GLN A 10 -1.977 3.071 2.812 1.00 0.00 C ATOM 156 CG GLN A 10 -3.403 3.257 2.284 1.00 0.00 C ATOM 157 CD GLN A 10 -3.404 3.191 0.758 1.00 0.00 C ATOM 158 OE1 GLN A 10 -4.133 2.394 0.170 1.00 0.00 O ATOM 159 NE2 GLN A 10 -2.612 3.978 0.080 1.00 0.00 N ATOM 0 H GLN A 10 0.113 2.971 4.099 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.340 4.292 4.550 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -1.303 3.767 2.313 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -1.624 2.066 2.582 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.055 2.484 2.691 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -3.801 4.216 2.616 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -2.008 4.638 0.569 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -2.598 3.932 -0.939 1.00 0.00 H new ATOM 168 N ALA A 11 -2.256 1.067 5.195 1.00 0.00 N ATOM 169 CA ALA A 11 -2.978 -0.009 5.857 1.00 0.00 C ATOM 170 C ALA A 11 -3.141 0.296 7.341 1.00 0.00 C ATOM 171 O ALA A 11 -4.169 -0.019 7.940 1.00 0.00 O ATOM 172 CB ALA A 11 -2.224 -1.330 5.681 1.00 0.00 C ATOM 0 H ALA A 11 -1.319 0.818 4.878 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.966 -0.095 5.404 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.771 -2.130 6.179 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.134 -1.559 4.619 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.230 -1.243 6.119 1.00 0.00 H new ATOM 178 N TYR A 12 -2.116 0.907 7.930 1.00 0.00 N ATOM 179 CA TYR A 12 -2.153 1.245 9.348 1.00 0.00 C ATOM 180 C TYR A 12 -3.289 2.218 9.643 1.00 0.00 C ATOM 181 O TYR A 12 -4.096 1.987 10.542 1.00 0.00 O ATOM 182 CB TYR A 12 -0.823 1.874 9.768 1.00 0.00 C ATOM 183 CG TYR A 12 -0.893 2.279 11.222 1.00 0.00 C ATOM 184 CD1 TYR A 12 -0.690 1.321 12.222 1.00 0.00 C ATOM 185 CD2 TYR A 12 -1.158 3.608 11.569 1.00 0.00 C ATOM 186 CE1 TYR A 12 -0.755 1.690 13.569 1.00 0.00 C ATOM 187 CE2 TYR A 12 -1.223 3.978 12.919 1.00 0.00 C ATOM 188 CZ TYR A 12 -1.021 3.020 13.918 1.00 0.00 C ATOM 189 OH TYR A 12 -1.085 3.385 15.247 1.00 0.00 O ATOM 0 H TYR A 12 -1.257 1.176 7.451 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.321 0.328 9.914 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.009 1.165 9.616 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.608 2.744 9.147 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.483 0.296 11.953 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.312 4.348 10.798 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.600 0.950 14.340 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.429 5.003 13.188 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.277 4.344 15.314 1.00 0.00 H new ATOM 199 N ALA A 13 -3.349 3.305 8.877 1.00 0.00 N ATOM 200 CA ALA A 13 -4.393 4.299 9.067 1.00 0.00 C ATOM 201 C ALA A 13 -5.768 3.657 8.929 1.00 0.00 C ATOM 202 O ALA A 13 -6.653 3.869 9.758 1.00 0.00 O ATOM 203 CB ALA A 13 -4.238 5.422 8.025 1.00 0.00 C ATOM 0 H ALA A 13 -2.691 3.516 8.126 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.300 4.718 10.069 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -5.022 6.165 8.171 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.263 5.896 8.143 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.318 5.002 7.022 1.00 0.00 H new ATOM 209 N LEU A 14 -5.943 2.879 7.870 1.00 0.00 N ATOM 210 CA LEU A 14 -7.220 2.226 7.630 1.00 0.00 C ATOM 211 C LEU A 14 -7.544 1.254 8.759 1.00 0.00 C ATOM 212 O LEU A 14 -8.674 1.209 9.245 1.00 0.00 O ATOM 213 CB LEU A 14 -7.179 1.465 6.297 1.00 0.00 C ATOM 214 CG LEU A 14 -8.538 0.785 6.028 1.00 0.00 C ATOM 215 CD1 LEU A 14 -9.627 1.844 5.790 1.00 0.00 C ATOM 216 CD2 LEU A 14 -8.413 -0.117 4.797 1.00 0.00 C ATOM 0 H LEU A 14 -5.225 2.687 7.171 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.995 2.992 7.588 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.941 2.152 5.485 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.388 0.715 6.322 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.819 0.188 6.895 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -10.580 1.350 5.602 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.716 2.479 6.671 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.358 2.455 4.928 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.370 -0.601 4.602 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.127 0.483 3.934 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.653 -0.877 4.978 1.00 0.00 H new ATOM 228 N GLN A 15 -6.552 0.471 9.160 1.00 0.00 N ATOM 229 CA GLN A 15 -6.751 -0.507 10.219 1.00 0.00 C ATOM 230 C GLN A 15 -7.059 0.186 11.541 1.00 0.00 C ATOM 231 O GLN A 15 -7.892 -0.281 12.320 1.00 0.00 O ATOM 232 CB GLN A 15 -5.499 -1.371 10.372 1.00 0.00 C ATOM 233 CG GLN A 15 -5.750 -2.452 11.426 1.00 0.00 C ATOM 234 CD GLN A 15 -4.559 -3.402 11.489 1.00 0.00 C ATOM 235 OE1 GLN A 15 -3.411 -2.960 11.540 1.00 0.00 O ATOM 236 NE2 GLN A 15 -4.765 -4.692 11.483 1.00 0.00 N ATOM 0 H GLN A 15 -5.609 0.493 8.772 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.598 -1.138 9.950 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -5.243 -1.831 9.418 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -4.651 -0.752 10.665 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.911 -1.991 12.401 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -6.656 -3.007 11.182 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.717 -5.056 11.441 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.974 -5.335 11.521 1.00 0.00 H new ATOM 245 N HIS A 16 -6.378 1.302 11.789 1.00 0.00 N ATOM 246 CA HIS A 16 -6.575 2.063 13.021 1.00 0.00 C ATOM 247 C HIS A 16 -7.616 3.158 12.815 1.00 0.00 C ATOM 248 O HIS A 16 -7.943 3.895 13.745 1.00 0.00 O ATOM 249 CB HIS A 16 -5.249 2.689 13.463 1.00 0.00 C ATOM 250 CG HIS A 16 -4.331 1.609 13.969 1.00 0.00 C ATOM 251 ND1 HIS A 16 -3.714 0.705 13.119 1.00 0.00 N ATOM 252 CD2 HIS A 16 -3.915 1.277 15.235 1.00 0.00 C ATOM 253 CE1 HIS A 16 -2.969 -0.121 13.877 1.00 0.00 C ATOM 254 NE2 HIS A 16 -3.054 0.184 15.174 1.00 0.00 N ATOM 0 H HIS A 16 -5.686 1.700 11.154 1.00 0.00 H new ATOM 0 HA HIS A 16 -6.932 1.383 13.795 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -4.785 3.214 12.628 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -5.426 3.428 14.245 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -3.807 0.672 12.104 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.211 1.786 16.140 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -2.374 -0.932 13.484 1.00 0.00 H new ATOM 262 N ASN A 17 -8.135 3.257 11.594 1.00 0.00 N ATOM 263 CA ASN A 17 -9.145 4.265 11.287 1.00 0.00 C ATOM 264 C ASN A 17 -8.631 5.658 11.629 1.00 0.00 C ATOM 265 O ASN A 17 -9.156 6.319 12.525 1.00 0.00 O ATOM 266 CB ASN A 17 -10.425 3.987 12.077 1.00 0.00 C ATOM 267 CG ASN A 17 -11.000 2.634 11.678 1.00 0.00 C ATOM 268 OD1 ASN A 17 -11.700 1.998 12.467 1.00 0.00 O ATOM 269 ND2 ASN A 17 -10.746 2.151 10.492 1.00 0.00 N ATOM 0 H ASN A 17 -7.877 2.659 10.809 1.00 0.00 H new ATOM 0 HA ASN A 17 -9.361 4.218 10.220 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -10.212 4.000 13.146 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -11.157 4.772 11.888 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -11.127 1.246 10.218 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -10.166 2.679 9.840 1.00 0.00 H new ATOM 276 N LEU A 18 -7.598 6.098 10.913 1.00 0.00 N ATOM 277 CA LEU A 18 -7.005 7.418 11.145 1.00 0.00 C ATOM 278 C LEU A 18 -7.054 8.252 9.870 1.00 0.00 C ATOM 279 O LEU A 18 -6.998 7.719 8.759 1.00 0.00 O ATOM 280 CB LEU A 18 -5.550 7.261 11.594 1.00 0.00 C ATOM 281 CG LEU A 18 -5.496 6.374 12.845 1.00 0.00 C ATOM 282 CD1 LEU A 18 -4.034 6.145 13.241 1.00 0.00 C ATOM 283 CD2 LEU A 18 -6.254 7.048 14.008 1.00 0.00 C ATOM 0 H LEU A 18 -7.153 5.562 10.168 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.575 7.924 11.924 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -4.957 6.817 10.794 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.116 8.238 11.808 1.00 0.00 H new ATOM 0 HG LEU A 18 -5.969 5.417 12.627 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.992 5.515 14.130 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.508 5.653 12.423 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.560 7.103 13.453 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -6.209 6.409 14.890 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.794 8.010 14.233 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.295 7.201 13.724 1.00 0.00 H new ATOM 295 N GLU A 19 -7.160 9.570 10.041 1.00 0.00 N ATOM 296 CA GLU A 19 -7.220 10.486 8.915 1.00 0.00 C ATOM 297 C GLU A 19 -6.237 10.073 7.840 1.00 0.00 C ATOM 298 O GLU A 19 -5.211 9.448 8.115 1.00 0.00 O ATOM 299 CB GLU A 19 -6.901 11.908 9.371 1.00 0.00 C ATOM 300 CG GLU A 19 -7.945 12.387 10.393 1.00 0.00 C ATOM 301 CD GLU A 19 -7.598 11.878 11.792 1.00 0.00 C ATOM 302 OE1 GLU A 19 -6.656 11.113 11.907 1.00 0.00 O ATOM 303 OE2 GLU A 19 -8.295 12.248 12.724 1.00 0.00 O1- ATOM 0 H GLU A 19 -7.206 10.023 10.954 1.00 0.00 H new ATOM 0 HA GLU A 19 -8.230 10.455 8.507 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -5.906 11.940 9.815 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -6.889 12.579 8.512 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.987 13.476 10.396 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.934 12.031 10.105 1.00 0.00 H new ATOM 310 N LEU A 20 -6.577 10.411 6.615 1.00 0.00 N ATOM 311 CA LEU A 20 -5.734 10.048 5.491 1.00 0.00 C ATOM 312 C LEU A 20 -4.349 10.689 5.617 1.00 0.00 C ATOM 313 O LEU A 20 -4.233 11.860 5.984 1.00 0.00 O ATOM 314 CB LEU A 20 -6.393 10.457 4.163 1.00 0.00 C ATOM 315 CG LEU A 20 -7.467 9.425 3.761 1.00 0.00 C ATOM 316 CD1 LEU A 20 -6.820 8.104 3.289 1.00 0.00 C ATOM 317 CD2 LEU A 20 -8.397 9.152 4.957 1.00 0.00 C ATOM 0 H LEU A 20 -7.420 10.930 6.371 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.612 8.965 5.499 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.845 11.444 4.262 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.637 10.530 3.381 1.00 0.00 H new ATOM 0 HG LEU A 20 -8.045 9.836 2.933 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -7.600 7.395 3.012 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.184 8.299 2.426 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -6.219 7.685 4.096 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -9.154 8.423 4.670 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.813 8.760 5.790 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -8.883 10.080 5.259 1.00 0.00 H new ATOM 329 N PRO A 21 -3.301 9.949 5.319 1.00 0.00 N ATOM 330 CA PRO A 21 -1.913 10.474 5.408 1.00 0.00 C ATOM 331 C PRO A 21 -1.606 11.466 4.295 1.00 0.00 C ATOM 332 O PRO A 21 -2.209 11.427 3.221 1.00 0.00 O ATOM 333 CB PRO A 21 -1.037 9.216 5.286 1.00 0.00 C ATOM 334 CG PRO A 21 -1.857 8.250 4.493 1.00 0.00 C ATOM 335 CD PRO A 21 -3.313 8.541 4.856 1.00 0.00 C ATOM 0 HA PRO A 21 -1.741 11.026 6.332 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -0.095 9.438 4.785 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -0.789 8.811 6.267 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -1.688 8.379 3.424 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.592 7.221 4.736 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.971 8.410 3.997 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -3.670 7.869 5.636 1.00 0.00 H new ATOM 343 N VAL A 22 -0.656 12.350 4.565 1.00 0.00 N ATOM 344 CA VAL A 22 -0.242 13.357 3.589 1.00 0.00 C ATOM 345 C VAL A 22 1.285 13.419 3.496 1.00 0.00 C ATOM 346 O VAL A 22 1.988 13.429 4.507 1.00 0.00 O ATOM 347 CB VAL A 22 -0.799 14.735 3.981 1.00 0.00 C ATOM 348 CG1 VAL A 22 -0.198 15.821 3.081 1.00 0.00 C ATOM 349 CG2 VAL A 22 -2.324 14.739 3.832 1.00 0.00 C ATOM 0 H VAL A 22 -0.155 12.393 5.452 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.640 13.076 2.614 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.533 14.940 5.018 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.599 16.793 3.367 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.886 15.828 3.194 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.453 15.615 2.042 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.714 15.718 4.111 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.589 14.524 2.797 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.755 13.978 4.482 1.00 0.00 H new ATOM 359 N TYR A 23 1.779 13.463 2.262 1.00 0.00 N ATOM 360 CA TYR A 23 3.211 13.538 1.994 1.00 0.00 C ATOM 361 C TYR A 23 3.582 14.890 1.393 1.00 0.00 C ATOM 362 O TYR A 23 2.777 15.531 0.717 1.00 0.00 O ATOM 363 CB TYR A 23 3.606 12.437 1.038 1.00 0.00 C ATOM 364 CG TYR A 23 3.520 11.112 1.753 1.00 0.00 C ATOM 365 CD1 TYR A 23 2.281 10.572 2.093 1.00 0.00 C ATOM 366 CD2 TYR A 23 4.687 10.430 2.072 1.00 0.00 C ATOM 367 CE1 TYR A 23 2.215 9.342 2.749 1.00 0.00 C ATOM 368 CE2 TYR A 23 4.633 9.199 2.729 1.00 0.00 C ATOM 369 CZ TYR A 23 3.393 8.648 3.069 1.00 0.00 C ATOM 370 OH TYR A 23 3.331 7.428 3.718 1.00 0.00 O ATOM 0 H TYR A 23 1.200 13.448 1.423 1.00 0.00 H new ATOM 0 HA TYR A 23 3.744 13.419 2.937 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.948 12.439 0.169 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.619 12.602 0.672 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.374 11.104 1.849 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.644 10.855 1.810 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.255 8.923 3.011 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.545 8.674 2.974 1.00 0.00 H new ATOM 0 HH TYR A 23 4.099 6.878 3.456 1.00 0.00 H new ATOM 380 N ALA A 24 4.821 15.299 1.635 1.00 0.00 N ATOM 381 CA ALA A 24 5.333 16.567 1.106 1.00 0.00 C ATOM 382 C ALA A 24 6.362 16.276 0.030 1.00 0.00 C ATOM 383 O ALA A 24 7.102 15.298 0.123 1.00 0.00 O ATOM 384 CB ALA A 24 5.972 17.408 2.226 1.00 0.00 C ATOM 0 H ALA A 24 5.494 14.774 2.194 1.00 0.00 H new ATOM 0 HA ALA A 24 4.504 17.135 0.684 1.00 0.00 H new ATOM 0 HB1 ALA A 24 6.345 18.344 1.810 1.00 0.00 H new ATOM 0 HB2 ALA A 24 5.226 17.622 2.991 1.00 0.00 H new ATOM 0 HB3 ALA A 24 6.799 16.854 2.671 1.00 0.00 H new ATOM 390 N ASN A 25 6.400 17.120 -1.000 1.00 0.00 N ATOM 391 CA ASN A 25 7.344 16.935 -2.106 1.00 0.00 C ATOM 392 C ASN A 25 8.157 18.199 -2.359 1.00 0.00 C ATOM 393 O ASN A 25 7.605 19.254 -2.673 1.00 0.00 O ATOM 394 CB ASN A 25 6.576 16.584 -3.380 1.00 0.00 C ATOM 395 CG ASN A 25 5.754 15.320 -3.165 1.00 0.00 C ATOM 396 OD1 ASN A 25 4.726 15.131 -3.818 1.00 0.00 O ATOM 397 ND2 ASN A 25 6.143 14.444 -2.284 1.00 0.00 N ATOM 0 H ASN A 25 5.793 17.934 -1.094 1.00 0.00 H new ATOM 0 HA ASN A 25 8.025 16.129 -1.834 1.00 0.00 H new ATOM 0 HB2 ASN A 25 5.921 17.410 -3.658 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.273 16.438 -4.205 1.00 0.00 H new ATOM 0 HD21 ASN A 25 5.596 13.597 -2.132 1.00 0.00 H new ATOM 0 HD22 ASN A 25 6.995 14.605 -1.746 1.00 0.00 H new ATOM 404 N GLU A 26 9.476 18.079 -2.240 1.00 0.00 N ATOM 405 CA GLU A 26 10.372 19.214 -2.486 1.00 0.00 C ATOM 406 C GLU A 26 11.527 18.766 -3.371 1.00 0.00 C ATOM 407 O GLU A 26 12.199 17.779 -3.074 1.00 0.00 O ATOM 408 CB GLU A 26 10.909 19.768 -1.170 1.00 0.00 C ATOM 409 CG GLU A 26 9.740 20.285 -0.330 1.00 0.00 C ATOM 410 CD GLU A 26 10.248 20.790 1.014 1.00 0.00 C ATOM 411 OE1 GLU A 26 11.444 20.713 1.236 1.00 0.00 O ATOM 412 OE2 GLU A 26 9.435 21.245 1.799 1.00 0.00 O1- ATOM 0 H GLU A 26 9.950 17.215 -1.977 1.00 0.00 H new ATOM 0 HA GLU A 26 9.813 20.003 -2.989 1.00 0.00 H new ATOM 0 HB2 GLU A 26 11.448 18.991 -0.627 1.00 0.00 H new ATOM 0 HB3 GLU A 26 11.619 20.573 -1.362 1.00 0.00 H new ATOM 0 HG2 GLU A 26 9.228 21.088 -0.860 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.011 19.489 -0.177 1.00 0.00 H new ATOM 419 N ARG A 27 11.758 19.492 -4.467 1.00 0.00 N ATOM 420 CA ARG A 27 12.832 19.149 -5.395 1.00 0.00 C ATOM 421 C ARG A 27 13.664 20.374 -5.715 1.00 0.00 C ATOM 422 O ARG A 27 13.157 21.353 -6.263 1.00 0.00 O ATOM 423 CB ARG A 27 12.235 18.602 -6.695 1.00 0.00 C ATOM 424 CG ARG A 27 13.355 18.127 -7.626 1.00 0.00 C ATOM 425 CD ARG A 27 12.764 17.735 -8.979 1.00 0.00 C ATOM 426 NE ARG A 27 11.640 16.827 -8.801 1.00 0.00 N ATOM 427 CZ ARG A 27 10.848 16.511 -9.820 1.00 0.00 C ATOM 428 NH1 ARG A 27 11.079 17.012 -11.004 1.00 0.00 N ATOM 429 NH2 ARG A 27 9.841 15.705 -9.636 1.00 0.00 N1+ ATOM 0 H ARG A 27 11.218 20.316 -4.731 1.00 0.00 H new ATOM 0 HA ARG A 27 13.465 18.395 -4.928 1.00 0.00 H new ATOM 0 HB2 ARG A 27 11.559 17.776 -6.475 1.00 0.00 H new ATOM 0 HB3 ARG A 27 11.645 19.375 -7.187 1.00 0.00 H new ATOM 0 HG2 ARG A 27 14.094 18.918 -7.756 1.00 0.00 H new ATOM 0 HG3 ARG A 27 13.873 17.276 -7.184 1.00 0.00 H new ATOM 0 HD2 ARG A 27 12.437 18.628 -9.512 1.00 0.00 H new ATOM 0 HD3 ARG A 27 13.529 17.260 -9.593 1.00 0.00 H new ATOM 0 HE ARG A 27 11.458 16.427 -7.880 1.00 0.00 H new ATOM 0 HH11 ARG A 27 11.866 17.645 -11.145 1.00 0.00 H new ATOM 0 HH12 ARG A 27 10.472 16.770 -11.787 1.00 0.00 H new ATOM 0 HH21 ARG A 27 9.661 15.317 -8.710 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.233 15.462 -10.418 1.00 0.00 H new ATOM 534 N ARG A 35 18.243 16.957 -5.321 1.00 0.00 N ATOM 535 CA ARG A 35 17.915 16.581 -3.947 1.00 0.00 C ATOM 536 C ARG A 35 16.415 16.483 -3.784 1.00 0.00 C ATOM 537 O ARG A 35 15.690 17.424 -4.114 1.00 0.00 O ATOM 538 CB ARG A 35 18.465 17.623 -2.978 1.00 0.00 C ATOM 539 CG ARG A 35 19.976 17.745 -3.183 1.00 0.00 C ATOM 540 CD ARG A 35 20.547 18.744 -2.177 1.00 0.00 C ATOM 541 NE ARG A 35 19.994 20.072 -2.418 1.00 0.00 N ATOM 542 CZ ARG A 35 20.515 20.881 -3.336 1.00 0.00 C ATOM 543 NH1 ARG A 35 21.539 20.492 -4.043 1.00 0.00 N ATOM 544 NH2 ARG A 35 19.997 22.064 -3.530 1.00 0.00 N1+ ATOM 0 HA ARG A 35 18.365 15.613 -3.729 1.00 0.00 H new ATOM 0 HB2 ARG A 35 17.983 18.586 -3.147 1.00 0.00 H new ATOM 0 HB3 ARG A 35 18.247 17.334 -1.950 1.00 0.00 H new ATOM 0 HG2 ARG A 35 20.451 16.772 -3.055 1.00 0.00 H new ATOM 0 HG3 ARG A 35 20.191 18.074 -4.200 1.00 0.00 H new ATOM 0 HD2 ARG A 35 20.313 18.423 -1.162 1.00 0.00 H new ATOM 0 HD3 ARG A 35 21.633 18.774 -2.259 1.00 0.00 H new ATOM 0 HE ARG A 35 19.192 20.386 -1.872 1.00 0.00 H new ATOM 0 HH11 ARG A 35 21.941 19.567 -3.892 1.00 0.00 H new ATOM 0 HH12 ARG A 35 21.938 21.113 -4.747 1.00 0.00 H new ATOM 0 HH21 ARG A 35 19.194 22.366 -2.978 1.00 0.00 H new ATOM 0 HH22 ARG A 35 20.395 22.686 -4.234 1.00 0.00 H new ATOM 558 N PHE A 36 15.932 15.345 -3.265 1.00 0.00 N ATOM 559 CA PHE A 36 14.491 15.180 -3.069 1.00 0.00 C ATOM 560 C PHE A 36 14.153 15.077 -1.599 1.00 0.00 C ATOM 561 O PHE A 36 14.371 14.047 -0.979 1.00 0.00 O ATOM 562 CB PHE A 36 14.037 13.898 -3.747 1.00 0.00 C ATOM 563 CG PHE A 36 14.398 13.956 -5.200 1.00 0.00 C ATOM 564 CD1 PHE A 36 13.574 14.638 -6.080 1.00 0.00 C ATOM 565 CD2 PHE A 36 15.555 13.337 -5.661 1.00 0.00 C ATOM 566 CE1 PHE A 36 13.894 14.697 -7.439 1.00 0.00 C ATOM 567 CE2 PHE A 36 15.886 13.391 -7.008 1.00 0.00 C ATOM 568 CZ PHE A 36 15.055 14.068 -7.908 1.00 0.00 C ATOM 0 H PHE A 36 16.502 14.548 -2.981 1.00 0.00 H new ATOM 0 HA PHE A 36 13.989 16.048 -3.495 1.00 0.00 H new ATOM 0 HB2 PHE A 36 14.510 13.036 -3.276 1.00 0.00 H new ATOM 0 HB3 PHE A 36 12.960 13.773 -3.632 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.682 15.125 -5.715 1.00 0.00 H new ATOM 0 HD2 PHE A 36 16.198 12.813 -4.969 1.00 0.00 H new ATOM 0 HE1 PHE A 36 13.249 15.225 -8.125 1.00 0.00 H new ATOM 0 HE2 PHE A 36 16.786 12.910 -7.362 1.00 0.00 H new ATOM 0 HZ PHE A 36 15.307 14.105 -8.958 1.00 0.00 H new ATOM 578 N ARG A 37 13.622 16.153 -1.036 1.00 0.00 N ATOM 579 CA ARG A 37 13.262 16.162 0.382 1.00 0.00 C ATOM 580 C ARG A 37 11.757 16.042 0.537 1.00 0.00 C ATOM 581 O ARG A 37 11.013 16.989 0.294 1.00 0.00 O ATOM 582 CB ARG A 37 13.737 17.475 1.029 1.00 0.00 C ATOM 583 CG ARG A 37 15.273 17.550 1.040 1.00 0.00 C ATOM 584 CD ARG A 37 15.843 16.719 2.198 1.00 0.00 C ATOM 585 NE ARG A 37 17.257 17.003 2.375 1.00 0.00 N ATOM 586 CZ ARG A 37 17.929 16.480 3.391 1.00 0.00 C ATOM 587 NH1 ARG A 37 17.321 15.698 4.242 1.00 0.00 N ATOM 588 NH2 ARG A 37 19.192 16.750 3.542 1.00 0.00 N1+ ATOM 0 H ARG A 37 13.431 17.025 -1.530 1.00 0.00 H new ATOM 0 HA ARG A 37 13.743 15.316 0.874 1.00 0.00 H new ATOM 0 HB2 ARG A 37 13.330 18.325 0.481 1.00 0.00 H new ATOM 0 HB3 ARG A 37 13.357 17.542 2.048 1.00 0.00 H new ATOM 0 HG2 ARG A 37 15.668 17.183 0.093 1.00 0.00 H new ATOM 0 HG3 ARG A 37 15.592 18.588 1.138 1.00 0.00 H new ATOM 0 HD2 ARG A 37 15.302 16.945 3.117 1.00 0.00 H new ATOM 0 HD3 ARG A 37 15.701 15.657 1.997 1.00 0.00 H new ATOM 0 HE ARG A 37 17.737 17.611 1.711 1.00 0.00 H new ATOM 0 HH11 ARG A 37 16.329 15.490 4.125 1.00 0.00 H new ATOM 0 HH12 ARG A 37 17.838 15.295 5.024 1.00 0.00 H new ATOM 0 HH21 ARG A 37 19.665 17.364 2.879 1.00 0.00 H new ATOM 0 HH22 ARG A 37 19.710 16.348 4.324 1.00 0.00 H new ATOM 602 N CYS A 38 11.308 14.862 0.940 1.00 0.00 N ATOM 603 CA CYS A 38 9.881 14.615 1.125 1.00 0.00 C ATOM 604 C CYS A 38 9.576 14.364 2.588 1.00 0.00 C ATOM 605 O CYS A 38 10.277 13.610 3.262 1.00 0.00 O ATOM 606 CB CYS A 38 9.447 13.408 0.301 1.00 0.00 C ATOM 607 SG CYS A 38 9.809 13.714 -1.448 1.00 0.00 S ATOM 0 H CYS A 38 11.907 14.062 1.145 1.00 0.00 H new ATOM 0 HA CYS A 38 9.332 15.496 0.792 1.00 0.00 H new ATOM 0 HB2 CYS A 38 9.970 12.514 0.641 1.00 0.00 H new ATOM 0 HB3 CYS A 38 8.381 13.225 0.437 1.00 0.00 H new ATOM 0 HG CYS A 38 11.096 13.698 -1.634 1.00 0.00 H new ATOM 613 N ASN A 39 8.524 15.009 3.074 1.00 0.00 N ATOM 614 CA ASN A 39 8.116 14.860 4.475 1.00 0.00 C ATOM 615 C ASN A 39 6.809 14.088 4.566 1.00 0.00 C ATOM 616 O ASN A 39 6.047 14.032 3.605 1.00 0.00 O ATOM 617 CB ASN A 39 7.936 16.230 5.130 1.00 0.00 C ATOM 618 CG ASN A 39 9.223 17.031 5.003 1.00 0.00 C ATOM 619 OD1 ASN A 39 10.302 16.454 4.863 1.00 0.00 O ATOM 620 ND2 ASN A 39 9.176 18.334 5.042 1.00 0.00 N ATOM 0 H ASN A 39 7.937 15.638 2.527 1.00 0.00 H new ATOM 0 HA ASN A 39 8.899 14.311 4.998 1.00 0.00 H new ATOM 0 HB2 ASN A 39 7.114 16.766 4.655 1.00 0.00 H new ATOM 0 HB3 ASN A 39 7.673 16.110 6.181 1.00 0.00 H new ATOM 0 HD21 ASN A 39 10.035 18.878 4.956 1.00 0.00 H new ATOM 0 HD22 ASN A 39 8.281 18.809 5.158 1.00 0.00 H new ATOM 627 N VAL A 40 6.554 13.491 5.728 1.00 0.00 N ATOM 628 CA VAL A 40 5.325 12.720 5.935 1.00 0.00 C ATOM 629 C VAL A 40 4.547 13.283 7.114 1.00 0.00 C ATOM 630 O VAL A 40 5.042 13.334 8.237 1.00 0.00 O ATOM 631 CB VAL A 40 5.663 11.243 6.193 1.00 0.00 C ATOM 632 CG1 VAL A 40 6.771 11.137 7.251 1.00 0.00 C ATOM 633 CG2 VAL A 40 4.415 10.496 6.684 1.00 0.00 C ATOM 0 H VAL A 40 7.175 13.524 6.536 1.00 0.00 H new ATOM 0 HA VAL A 40 4.712 12.792 5.036 1.00 0.00 H new ATOM 0 HB VAL A 40 6.008 10.794 5.262 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.005 10.087 7.429 1.00 0.00 H new ATOM 0 HG12 VAL A 40 7.663 11.653 6.896 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.432 11.595 8.180 1.00 0.00 H new ATOM 0 HG21 VAL A 40 4.664 9.450 6.864 1.00 0.00 H new ATOM 0 HG22 VAL A 40 4.060 10.949 7.610 1.00 0.00 H new ATOM 0 HG23 VAL A 40 3.633 10.557 5.927 1.00 0.00 H new ATOM 643 N THR A 41 3.317 13.704 6.847 1.00 0.00 N ATOM 644 CA THR A 41 2.461 14.259 7.901 1.00 0.00 C ATOM 645 C THR A 41 1.427 13.232 8.342 1.00 0.00 C ATOM 646 O THR A 41 0.610 12.776 7.541 1.00 0.00 O ATOM 647 CB THR A 41 1.747 15.510 7.394 1.00 0.00 C ATOM 648 OG1 THR A 41 2.708 16.517 7.118 1.00 0.00 O ATOM 649 CG2 THR A 41 0.768 16.012 8.460 1.00 0.00 C ATOM 0 H THR A 41 2.889 13.675 5.922 1.00 0.00 H new ATOM 0 HA THR A 41 3.091 14.520 8.752 1.00 0.00 H new ATOM 0 HB THR A 41 1.195 15.272 6.485 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.254 17.321 6.791 1.00 0.00 H new ATOM 0 HG21 THR A 41 0.260 16.905 8.096 1.00 0.00 H new ATOM 0 HG22 THR A 41 0.032 15.237 8.672 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.315 16.252 9.372 1.00 0.00 H new ATOM 657 N PHE A 42 1.461 12.869 9.624 1.00 0.00 N ATOM 658 CA PHE A 42 0.517 11.889 10.160 1.00 0.00 C ATOM 659 C PHE A 42 0.127 12.260 11.589 1.00 0.00 C ATOM 660 O PHE A 42 0.971 12.671 12.383 1.00 0.00 O ATOM 661 CB PHE A 42 1.152 10.482 10.138 1.00 0.00 C ATOM 662 CG PHE A 42 0.070 9.430 10.032 1.00 0.00 C ATOM 663 CD1 PHE A 42 -0.742 9.410 8.901 1.00 0.00 C ATOM 664 CD2 PHE A 42 -0.129 8.491 11.053 1.00 0.00 C ATOM 665 CE1 PHE A 42 -1.756 8.461 8.776 1.00 0.00 C ATOM 666 CE2 PHE A 42 -1.145 7.533 10.927 1.00 0.00 C ATOM 667 CZ PHE A 42 -1.957 7.519 9.790 1.00 0.00 C ATOM 0 H PHE A 42 2.126 13.235 10.305 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.379 11.887 9.539 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.838 10.396 9.295 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.738 10.324 11.044 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -0.585 10.134 8.115 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.497 8.505 11.933 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.385 8.453 7.898 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -1.300 6.805 11.710 1.00 0.00 H new ATOM 0 HZ PHE A 42 -2.740 6.781 9.694 1.00 0.00 H new ATOM 677 N CYS A 43 -1.154 12.117 11.912 1.00 0.00 N ATOM 678 CA CYS A 43 -1.634 12.437 13.249 1.00 0.00 C ATOM 679 C CYS A 43 -1.013 13.735 13.754 1.00 0.00 C ATOM 680 O CYS A 43 -0.777 13.897 14.951 1.00 0.00 O ATOM 681 CB CYS A 43 -1.297 11.297 14.213 1.00 0.00 C ATOM 682 SG CYS A 43 -2.044 11.632 15.826 1.00 0.00 S ATOM 0 H CYS A 43 -1.873 11.784 11.270 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.715 12.565 13.201 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.667 10.351 13.818 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.216 11.199 14.314 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.778 12.854 16.182 1.00 0.00 H new ATOM 688 N GLY A 44 -0.754 14.658 12.834 1.00 0.00 N ATOM 689 CA GLY A 44 -0.165 15.939 13.199 1.00 0.00 C ATOM 690 C GLY A 44 1.320 15.794 13.508 1.00 0.00 C ATOM 691 O GLY A 44 1.868 16.536 14.323 1.00 0.00 O ATOM 0 H GLY A 44 -0.941 14.544 11.838 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.302 16.651 12.385 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.682 16.346 14.068 1.00 0.00 H new ATOM 695 N GLN A 45 1.972 14.831 12.854 1.00 0.00 N ATOM 696 CA GLN A 45 3.402 14.593 13.068 1.00 0.00 C ATOM 697 C GLN A 45 4.148 14.645 11.744 1.00 0.00 C ATOM 698 O GLN A 45 3.885 13.851 10.840 1.00 0.00 O ATOM 699 CB GLN A 45 3.601 13.219 13.709 1.00 0.00 C ATOM 700 CG GLN A 45 2.891 13.182 15.063 1.00 0.00 C ATOM 701 CD GLN A 45 3.538 14.177 16.023 1.00 0.00 C ATOM 702 OE1 GLN A 45 4.750 14.140 16.230 1.00 0.00 O ATOM 703 NE2 GLN A 45 2.798 15.072 16.618 1.00 0.00 N ATOM 0 H GLN A 45 1.536 14.206 12.176 1.00 0.00 H new ATOM 0 HA GLN A 45 3.794 15.367 13.727 1.00 0.00 H new ATOM 0 HB2 GLN A 45 3.205 12.441 13.057 1.00 0.00 H new ATOM 0 HB3 GLN A 45 4.664 13.016 13.838 1.00 0.00 H new ATOM 0 HG2 GLN A 45 1.835 13.422 14.935 1.00 0.00 H new ATOM 0 HG3 GLN A 45 2.941 12.177 15.481 1.00 0.00 H new ATOM 0 HE21 GLN A 45 1.793 15.100 16.444 1.00 0.00 H new ATOM 0 HE22 GLN A 45 3.224 15.743 17.257 1.00 0.00 H new ATOM 712 N THR A 46 5.091 15.584 11.639 1.00 0.00 N ATOM 713 CA THR A 46 5.886 15.738 10.420 1.00 0.00 C ATOM 714 C THR A 46 7.322 15.303 10.661 1.00 0.00 C ATOM 715 O THR A 46 8.124 16.048 11.229 1.00 0.00 O ATOM 716 CB THR A 46 5.870 17.202 9.968 1.00 0.00 C ATOM 717 OG1 THR A 46 6.652 17.977 10.864 1.00 0.00 O ATOM 718 CG2 THR A 46 4.433 17.723 9.960 1.00 0.00 C ATOM 0 H THR A 46 5.322 16.246 12.380 1.00 0.00 H new ATOM 0 HA THR A 46 5.450 15.109 9.644 1.00 0.00 H new ATOM 0 HB THR A 46 6.284 17.277 8.962 1.00 0.00 H new ATOM 0 HG1 THR A 46 7.577 17.654 10.854 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.425 18.764 9.638 1.00 0.00 H new ATOM 0 HG22 THR A 46 3.833 17.126 9.273 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.014 17.650 10.964 1.00 0.00 H new ATOM 726 N PHE A 47 7.638 14.089 10.220 1.00 0.00 N ATOM 727 CA PHE A 47 8.984 13.526 10.377 1.00 0.00 C ATOM 728 C PHE A 47 9.702 13.485 9.036 1.00 0.00 C ATOM 729 O PHE A 47 9.091 13.240 7.992 1.00 0.00 O ATOM 730 CB PHE A 47 8.903 12.111 10.976 1.00 0.00 C ATOM 731 CG PHE A 47 8.752 12.202 12.482 1.00 0.00 C ATOM 732 CD1 PHE A 47 7.652 12.870 13.036 1.00 0.00 C ATOM 733 CD2 PHE A 47 9.713 11.621 13.322 1.00 0.00 C ATOM 734 CE1 PHE A 47 7.517 12.951 14.431 1.00 0.00 C ATOM 735 CE2 PHE A 47 9.576 11.704 14.710 1.00 0.00 C ATOM 736 CZ PHE A 47 8.479 12.366 15.264 1.00 0.00 C ATOM 0 H PHE A 47 6.979 13.470 9.748 1.00 0.00 H new ATOM 0 HA PHE A 47 9.549 14.164 11.056 1.00 0.00 H new ATOM 0 HB2 PHE A 47 8.058 11.572 10.548 1.00 0.00 H new ATOM 0 HB3 PHE A 47 9.801 11.547 10.724 1.00 0.00 H new ATOM 0 HD1 PHE A 47 6.911 13.321 12.392 1.00 0.00 H new ATOM 0 HD2 PHE A 47 10.562 11.108 12.895 1.00 0.00 H new ATOM 0 HE1 PHE A 47 6.671 13.465 14.862 1.00 0.00 H new ATOM 0 HE2 PHE A 47 10.318 11.256 15.354 1.00 0.00 H new ATOM 0 HZ PHE A 47 8.372 12.427 16.337 1.00 0.00 H new ATOM 746 N GLN A 48 11.005 13.744 9.079 1.00 0.00 N ATOM 747 CA GLN A 48 11.821 13.748 7.872 1.00 0.00 C ATOM 748 C GLN A 48 13.273 13.420 8.200 1.00 0.00 C ATOM 749 O GLN A 48 13.738 13.653 9.315 1.00 0.00 O ATOM 750 CB GLN A 48 11.741 15.116 7.197 1.00 0.00 C ATOM 751 CG GLN A 48 12.144 16.204 8.194 1.00 0.00 C ATOM 752 CD GLN A 48 12.064 17.574 7.531 1.00 0.00 C ATOM 753 OE1 GLN A 48 11.633 17.686 6.384 1.00 0.00 O ATOM 754 NE2 GLN A 48 12.453 18.631 8.190 1.00 0.00 N ATOM 0 H GLN A 48 11.517 13.953 9.936 1.00 0.00 H new ATOM 0 HA GLN A 48 11.438 12.985 7.194 1.00 0.00 H new ATOM 0 HB2 GLN A 48 12.399 15.143 6.328 1.00 0.00 H new ATOM 0 HB3 GLN A 48 10.728 15.296 6.836 1.00 0.00 H new ATOM 0 HG2 GLN A 48 11.488 16.173 9.064 1.00 0.00 H new ATOM 0 HG3 GLN A 48 13.157 16.023 8.553 1.00 0.00 H new ATOM 0 HE21 GLN A 48 12.810 18.536 9.141 1.00 0.00 H new ATOM 0 HE22 GLN A 48 12.400 19.552 7.754 1.00 0.00 H new ATOM 763 N SER A 49 13.984 12.876 7.215 1.00 0.00 N ATOM 764 CA SER A 49 15.388 12.519 7.402 1.00 0.00 C ATOM 765 C SER A 49 16.277 13.743 7.215 1.00 0.00 C ATOM 766 O SER A 49 15.857 14.746 6.636 1.00 0.00 O ATOM 767 CB SER A 49 15.789 11.436 6.401 1.00 0.00 C ATOM 768 OG SER A 49 16.131 12.047 5.163 1.00 0.00 O ATOM 0 H SER A 49 13.615 12.674 6.286 1.00 0.00 H new ATOM 0 HA SER A 49 15.517 12.140 8.416 1.00 0.00 H new ATOM 0 HB2 SER A 49 16.635 10.865 6.784 1.00 0.00 H new ATOM 0 HB3 SER A 49 14.968 10.733 6.259 1.00 0.00 H new ATOM 0 HG SER A 49 16.098 11.378 4.448 1.00 0.00 H new ATOM 774 N SER A 50 17.510 13.653 7.706 1.00 0.00 N ATOM 775 CA SER A 50 18.464 14.757 7.587 1.00 0.00 C ATOM 776 C SER A 50 19.306 14.604 6.325 1.00 0.00 C ATOM 777 O SER A 50 20.133 15.462 6.013 1.00 0.00 O ATOM 778 CB SER A 50 19.378 14.791 8.810 1.00 0.00 C ATOM 779 OG SER A 50 20.188 13.622 8.825 1.00 0.00 O ATOM 0 H SER A 50 17.873 12.831 8.189 1.00 0.00 H new ATOM 0 HA SER A 50 17.904 15.690 7.526 1.00 0.00 H new ATOM 0 HB2 SER A 50 20.006 15.682 8.784 1.00 0.00 H new ATOM 0 HB3 SER A 50 18.783 14.847 9.721 1.00 0.00 H new ATOM 0 HG SER A 50 20.777 13.642 9.608 1.00 0.00 H new ATOM 785 N GLU A 51 19.092 13.503 5.602 1.00 0.00 N ATOM 786 CA GLU A 51 19.831 13.234 4.368 1.00 0.00 C ATOM 787 C GLU A 51 18.911 13.370 3.163 1.00 0.00 C ATOM 788 O GLU A 51 17.696 13.192 3.271 1.00 0.00 O ATOM 789 CB GLU A 51 20.430 11.828 4.406 1.00 0.00 C ATOM 790 CG GLU A 51 21.234 11.582 3.128 1.00 0.00 C ATOM 791 CD GLU A 51 21.961 10.247 3.219 1.00 0.00 C ATOM 792 OE1 GLU A 51 21.620 9.470 4.093 1.00 0.00 O ATOM 793 OE2 GLU A 51 22.853 10.027 2.416 1.00 0.00 O1- ATOM 0 H GLU A 51 18.413 12.784 5.850 1.00 0.00 H new ATOM 0 HA GLU A 51 20.638 13.961 4.282 1.00 0.00 H new ATOM 0 HB2 GLU A 51 21.073 11.718 5.280 1.00 0.00 H new ATOM 0 HB3 GLU A 51 19.637 11.086 4.498 1.00 0.00 H new ATOM 0 HG2 GLU A 51 20.569 11.585 2.264 1.00 0.00 H new ATOM 0 HG3 GLU A 51 21.953 12.388 2.980 1.00 0.00 H new ATOM 800 N PHE A 52 19.501 13.699 2.016 1.00 0.00 N ATOM 801 CA PHE A 52 18.751 13.882 0.780 1.00 0.00 C ATOM 802 C PHE A 52 18.907 12.673 -0.097 1.00 0.00 C ATOM 803 O PHE A 52 20.018 12.267 -0.452 1.00 0.00 O ATOM 804 CB PHE A 52 19.238 15.124 0.017 1.00 0.00 C ATOM 805 CG PHE A 52 20.740 15.178 0.058 1.00 0.00 C ATOM 806 CD1 PHE A 52 21.358 15.445 1.262 1.00 0.00 C ATOM 807 CD2 PHE A 52 21.501 14.966 -1.091 1.00 0.00 C ATOM 808 CE1 PHE A 52 22.760 15.509 1.344 1.00 0.00 C ATOM 809 CE2 PHE A 52 22.897 15.030 -1.026 1.00 0.00 C ATOM 810 CZ PHE A 52 23.531 15.301 0.193 1.00 0.00 C ATOM 0 H PHE A 52 20.506 13.845 1.919 1.00 0.00 H new ATOM 0 HA PHE A 52 17.702 14.019 1.041 1.00 0.00 H new ATOM 0 HB2 PHE A 52 18.892 15.088 -1.016 1.00 0.00 H new ATOM 0 HB3 PHE A 52 18.818 16.026 0.463 1.00 0.00 H new ATOM 0 HD1 PHE A 52 20.761 15.606 2.147 1.00 0.00 H new ATOM 0 HD2 PHE A 52 21.013 14.753 -2.031 1.00 0.00 H new ATOM 0 HE1 PHE A 52 23.240 15.717 2.289 1.00 0.00 H new ATOM 0 HE2 PHE A 52 23.486 14.870 -1.917 1.00 0.00 H new ATOM 0 HZ PHE A 52 24.609 15.349 0.245 1.00 0.00 H new ATOM 820 N PHE A 53 17.779 12.104 -0.428 1.00 0.00 N ATOM 821 CA PHE A 53 17.757 10.910 -1.278 1.00 0.00 C ATOM 822 C PHE A 53 17.963 11.288 -2.753 1.00 0.00 C ATOM 823 O PHE A 53 17.562 12.376 -3.173 1.00 0.00 O ATOM 824 CB PHE A 53 16.433 10.143 -1.123 1.00 0.00 C ATOM 825 CG PHE A 53 15.955 10.279 0.288 1.00 0.00 C ATOM 826 CD1 PHE A 53 15.300 11.440 0.684 1.00 0.00 C ATOM 827 CD2 PHE A 53 16.166 9.250 1.199 1.00 0.00 C ATOM 828 CE1 PHE A 53 14.848 11.578 1.994 1.00 0.00 C ATOM 829 CE2 PHE A 53 15.720 9.389 2.505 1.00 0.00 C ATOM 830 CZ PHE A 53 15.062 10.551 2.908 1.00 0.00 C ATOM 0 H PHE A 53 16.860 12.434 -0.132 1.00 0.00 H new ATOM 0 HA PHE A 53 18.575 10.265 -0.957 1.00 0.00 H new ATOM 0 HB2 PHE A 53 15.687 10.537 -1.813 1.00 0.00 H new ATOM 0 HB3 PHE A 53 16.575 9.092 -1.373 1.00 0.00 H new ATOM 0 HD1 PHE A 53 15.141 12.237 -0.027 1.00 0.00 H new ATOM 0 HD2 PHE A 53 16.674 8.348 0.892 1.00 0.00 H new ATOM 0 HE1 PHE A 53 14.334 12.478 2.299 1.00 0.00 H new ATOM 0 HE2 PHE A 53 15.883 8.592 3.215 1.00 0.00 H new ATOM 0 HZ PHE A 53 14.719 10.653 3.927 1.00 0.00 H new ATOM 840 N PRO A 54 18.573 10.421 -3.541 1.00 0.00 N ATOM 841 CA PRO A 54 18.818 10.684 -4.990 1.00 0.00 C ATOM 842 C PRO A 54 17.563 10.480 -5.838 1.00 0.00 C ATOM 843 O PRO A 54 17.563 10.760 -7.037 1.00 0.00 O ATOM 844 CB PRO A 54 19.916 9.675 -5.365 1.00 0.00 C ATOM 845 CG PRO A 54 19.737 8.524 -4.419 1.00 0.00 C ATOM 846 CD PRO A 54 19.096 9.094 -3.144 1.00 0.00 C ATOM 0 HA PRO A 54 19.108 11.718 -5.174 1.00 0.00 H new ATOM 0 HB2 PRO A 54 19.816 9.352 -6.401 1.00 0.00 H new ATOM 0 HB3 PRO A 54 20.907 10.117 -5.264 1.00 0.00 H new ATOM 0 HG2 PRO A 54 19.102 7.756 -4.861 1.00 0.00 H new ATOM 0 HG3 PRO A 54 20.695 8.056 -4.194 1.00 0.00 H new ATOM 0 HD2 PRO A 54 18.297 8.447 -2.780 1.00 0.00 H new ATOM 0 HD3 PRO A 54 19.827 9.182 -2.340 1.00 0.00 H new ATOM 854 N THR A 55 16.493 9.980 -5.216 1.00 0.00 N ATOM 855 CA THR A 55 15.241 9.731 -5.942 1.00 0.00 C ATOM 856 C THR A 55 14.053 10.212 -5.128 1.00 0.00 C ATOM 857 O THR A 55 14.114 10.286 -3.901 1.00 0.00 O ATOM 858 CB THR A 55 15.076 8.228 -6.217 1.00 0.00 C ATOM 859 OG1 THR A 55 14.316 7.640 -5.173 1.00 0.00 O ATOM 860 CG2 THR A 55 16.443 7.555 -6.255 1.00 0.00 C ATOM 0 H THR A 55 16.465 9.742 -4.225 1.00 0.00 H new ATOM 0 HA THR A 55 15.282 10.276 -6.885 1.00 0.00 H new ATOM 0 HB THR A 55 14.572 8.097 -7.174 1.00 0.00 H new ATOM 0 HG1 THR A 55 14.802 6.871 -4.808 1.00 0.00 H new ATOM 0 HG21 THR A 55 16.319 6.490 -6.450 1.00 0.00 H new ATOM 0 HG22 THR A 55 17.046 8.001 -7.046 1.00 0.00 H new ATOM 0 HG23 THR A 55 16.943 7.692 -5.296 1.00 0.00 H new ATOM 868 N LEU A 56 12.982 10.553 -5.829 1.00 0.00 N ATOM 869 CA LEU A 56 11.786 11.045 -5.166 1.00 0.00 C ATOM 870 C LEU A 56 11.181 9.974 -4.264 1.00 0.00 C ATOM 871 O LEU A 56 11.035 10.172 -3.057 1.00 0.00 O ATOM 872 CB LEU A 56 10.746 11.498 -6.214 1.00 0.00 C ATOM 873 CG LEU A 56 10.223 12.894 -5.864 1.00 0.00 C ATOM 874 CD1 LEU A 56 9.391 13.410 -7.015 1.00 0.00 C ATOM 875 CD2 LEU A 56 9.365 12.826 -4.596 1.00 0.00 C ATOM 0 H LEU A 56 12.917 10.499 -6.845 1.00 0.00 H new ATOM 0 HA LEU A 56 12.068 11.897 -4.547 1.00 0.00 H new ATOM 0 HB2 LEU A 56 11.198 11.508 -7.206 1.00 0.00 H new ATOM 0 HB3 LEU A 56 9.919 10.789 -6.248 1.00 0.00 H new ATOM 0 HG LEU A 56 11.063 13.565 -5.686 1.00 0.00 H new ATOM 0 HD11 LEU A 56 9.014 14.404 -6.775 1.00 0.00 H new ATOM 0 HD12 LEU A 56 10.006 13.462 -7.914 1.00 0.00 H new ATOM 0 HD13 LEU A 56 8.552 12.736 -7.188 1.00 0.00 H new ATOM 0 HD21 LEU A 56 8.996 13.822 -4.352 1.00 0.00 H new ATOM 0 HD22 LEU A 56 8.521 12.157 -4.763 1.00 0.00 H new ATOM 0 HD23 LEU A 56 9.967 12.450 -3.769 1.00 0.00 H new ATOM 887 N LYS A 57 10.798 8.844 -4.856 1.00 0.00 N ATOM 888 CA LYS A 57 10.163 7.780 -4.098 1.00 0.00 C ATOM 889 C LYS A 57 11.026 7.363 -2.922 1.00 0.00 C ATOM 890 O LYS A 57 10.510 7.001 -1.866 1.00 0.00 O ATOM 891 CB LYS A 57 9.937 6.571 -5.010 1.00 0.00 C ATOM 892 CG LYS A 57 8.872 6.893 -6.065 1.00 0.00 C ATOM 893 CD LYS A 57 8.649 5.664 -6.956 1.00 0.00 C ATOM 894 CE LYS A 57 7.632 6.000 -8.051 1.00 0.00 C ATOM 895 NZ LYS A 57 6.323 6.342 -7.426 1.00 0.00 N1+ ATOM 0 H LYS A 57 10.917 8.647 -5.850 1.00 0.00 H new ATOM 0 HA LYS A 57 9.210 8.148 -3.718 1.00 0.00 H new ATOM 0 HB2 LYS A 57 10.872 6.296 -5.499 1.00 0.00 H new ATOM 0 HB3 LYS A 57 9.623 5.713 -4.416 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.939 7.178 -5.580 1.00 0.00 H new ATOM 0 HG3 LYS A 57 9.189 7.742 -6.670 1.00 0.00 H new ATOM 0 HD2 LYS A 57 9.592 5.352 -7.405 1.00 0.00 H new ATOM 0 HD3 LYS A 57 8.290 4.828 -6.356 1.00 0.00 H new ATOM 0 HE2 LYS A 57 7.990 6.837 -8.651 1.00 0.00 H new ATOM 0 HE3 LYS A 57 7.514 5.152 -8.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 5.567 6.255 -8.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 6.135 5.691 -6.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 6.353 7.319 -7.070 1.00 0.00 H new ATOM 909 N SER A 58 12.334 7.416 -3.106 1.00 0.00 N ATOM 910 CA SER A 58 13.246 7.040 -2.040 1.00 0.00 C ATOM 911 C SER A 58 12.981 7.886 -0.796 1.00 0.00 C ATOM 912 O SER A 58 13.101 7.402 0.329 1.00 0.00 O ATOM 913 CB SER A 58 14.688 7.235 -2.495 1.00 0.00 C ATOM 914 OG SER A 58 15.016 6.231 -3.442 1.00 0.00 O ATOM 0 H SER A 58 12.784 7.712 -3.972 1.00 0.00 H new ATOM 0 HA SER A 58 13.085 5.990 -1.797 1.00 0.00 H new ATOM 0 HB2 SER A 58 14.812 8.224 -2.937 1.00 0.00 H new ATOM 0 HB3 SER A 58 15.363 7.181 -1.640 1.00 0.00 H new ATOM 0 HG SER A 58 15.971 6.282 -3.656 1.00 0.00 H new ATOM 920 N ALA A 59 12.630 9.152 -1.000 1.00 0.00 N ATOM 921 CA ALA A 59 12.359 10.045 0.122 1.00 0.00 C ATOM 922 C ALA A 59 11.046 9.685 0.812 1.00 0.00 C ATOM 923 O ALA A 59 10.985 9.583 2.035 1.00 0.00 O ATOM 924 CB ALA A 59 12.288 11.482 -0.380 1.00 0.00 C ATOM 0 H ALA A 59 12.527 9.579 -1.920 1.00 0.00 H new ATOM 0 HA ALA A 59 13.167 9.938 0.846 1.00 0.00 H new ATOM 0 HB1 ALA A 59 12.086 12.150 0.457 1.00 0.00 H new ATOM 0 HB2 ALA A 59 13.238 11.754 -0.840 1.00 0.00 H new ATOM 0 HB3 ALA A 59 11.490 11.571 -1.117 1.00 0.00 H new ATOM 930 N GLU A 60 9.996 9.494 0.018 1.00 0.00 N ATOM 931 CA GLU A 60 8.686 9.148 0.565 1.00 0.00 C ATOM 932 C GLU A 60 8.750 7.807 1.286 1.00 0.00 C ATOM 933 O GLU A 60 8.177 7.643 2.364 1.00 0.00 O ATOM 934 CB GLU A 60 7.660 9.067 -0.566 1.00 0.00 C ATOM 935 CG GLU A 60 7.438 10.461 -1.156 1.00 0.00 C ATOM 936 CD GLU A 60 6.485 10.381 -2.344 1.00 0.00 C ATOM 937 OE1 GLU A 60 6.014 9.292 -2.626 1.00 0.00 O ATOM 938 OE2 GLU A 60 6.241 11.409 -2.955 1.00 0.00 O1- ATOM 0 H GLU A 60 10.025 9.572 -0.999 1.00 0.00 H new ATOM 0 HA GLU A 60 8.389 9.920 1.275 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.010 8.385 -1.340 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.719 8.666 -0.189 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.028 11.125 -0.395 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.390 10.887 -1.472 1.00 0.00 H new ATOM 945 N HIS A 61 9.449 6.846 0.687 1.00 0.00 N ATOM 946 CA HIS A 61 9.576 5.524 1.288 1.00 0.00 C ATOM 947 C HIS A 61 10.379 5.596 2.585 1.00 0.00 C ATOM 948 O HIS A 61 9.991 5.012 3.597 1.00 0.00 O ATOM 949 CB HIS A 61 10.269 4.575 0.310 1.00 0.00 C ATOM 950 CG HIS A 61 9.409 4.398 -0.910 1.00 0.00 C ATOM 951 ND1 HIS A 61 8.025 4.369 -0.840 1.00 0.00 N ATOM 952 CD2 HIS A 61 9.721 4.242 -2.237 1.00 0.00 C ATOM 953 CE1 HIS A 61 7.559 4.203 -2.090 1.00 0.00 C ATOM 954 NE2 HIS A 61 8.551 4.117 -2.981 1.00 0.00 N ATOM 0 H HIS A 61 9.931 6.957 -0.205 1.00 0.00 H new ATOM 0 HA HIS A 61 8.577 5.151 1.515 1.00 0.00 H new ATOM 0 HB2 HIS A 61 11.243 4.975 0.027 1.00 0.00 H new ATOM 0 HB3 HIS A 61 10.446 3.611 0.786 1.00 0.00 H new ATOM 0 HD2 HIS A 61 10.722 4.220 -2.643 1.00 0.00 H new ATOM 0 HE1 HIS A 61 6.511 4.146 -2.343 1.00 0.00 H new ATOM 0 HE2 HIS A 61 8.469 3.988 -3.989 1.00 0.00 H new ATOM 962 N ALA A 62 11.496 6.314 2.547 1.00 0.00 N ATOM 963 CA ALA A 62 12.343 6.454 3.726 1.00 0.00 C ATOM 964 C ALA A 62 11.633 7.265 4.808 1.00 0.00 C ATOM 965 O ALA A 62 11.746 6.969 5.997 1.00 0.00 O ATOM 966 CB ALA A 62 13.656 7.141 3.348 1.00 0.00 C ATOM 0 H ALA A 62 11.834 6.805 1.719 1.00 0.00 H new ATOM 0 HA ALA A 62 12.554 5.458 4.117 1.00 0.00 H new ATOM 0 HB1 ALA A 62 14.282 7.241 4.234 1.00 0.00 H new ATOM 0 HB2 ALA A 62 14.178 6.543 2.601 1.00 0.00 H new ATOM 0 HB3 ALA A 62 13.445 8.129 2.939 1.00 0.00 H new ATOM 972 N ALA A 63 10.902 8.290 4.384 1.00 0.00 N ATOM 973 CA ALA A 63 10.176 9.138 5.323 1.00 0.00 C ATOM 974 C ALA A 63 9.140 8.324 6.088 1.00 0.00 C ATOM 975 O ALA A 63 9.057 8.412 7.313 1.00 0.00 O ATOM 976 CB ALA A 63 9.475 10.266 4.564 1.00 0.00 C ATOM 0 H ALA A 63 10.796 8.553 3.404 1.00 0.00 H new ATOM 0 HA ALA A 63 10.889 9.559 6.032 1.00 0.00 H new ATOM 0 HB1 ALA A 63 8.934 10.897 5.269 1.00 0.00 H new ATOM 0 HB2 ALA A 63 10.217 10.865 4.036 1.00 0.00 H new ATOM 0 HB3 ALA A 63 8.774 9.841 3.846 1.00 0.00 H new ATOM 982 N ALA A 64 8.353 7.528 5.367 1.00 0.00 N ATOM 983 CA ALA A 64 7.331 6.713 6.003 1.00 0.00 C ATOM 984 C ALA A 64 7.960 5.778 7.031 1.00 0.00 C ATOM 985 O ALA A 64 7.396 5.561 8.096 1.00 0.00 O ATOM 986 CB ALA A 64 6.585 5.897 4.946 1.00 0.00 C ATOM 0 H ALA A 64 8.405 7.433 4.353 1.00 0.00 H new ATOM 0 HA ALA A 64 6.627 7.370 6.513 1.00 0.00 H new ATOM 0 HB1 ALA A 64 5.821 5.288 5.429 1.00 0.00 H new ATOM 0 HB2 ALA A 64 6.114 6.572 4.231 1.00 0.00 H new ATOM 0 HB3 ALA A 64 7.288 5.249 4.424 1.00 0.00 H new ATOM 992 N LYS A 65 9.132 5.236 6.709 1.00 0.00 N ATOM 993 CA LYS A 65 9.821 4.338 7.624 1.00 0.00 C ATOM 994 C LYS A 65 10.017 5.017 8.978 1.00 0.00 C ATOM 995 O LYS A 65 9.827 4.404 10.028 1.00 0.00 O ATOM 996 CB LYS A 65 11.181 3.956 7.042 1.00 0.00 C ATOM 997 CG LYS A 65 11.866 2.946 7.964 1.00 0.00 C ATOM 998 CD LYS A 65 13.186 2.495 7.336 1.00 0.00 C ATOM 999 CE LYS A 65 13.861 1.473 8.249 1.00 0.00 C ATOM 1000 NZ LYS A 65 15.137 1.019 7.628 1.00 0.00 N1+ ATOM 0 H LYS A 65 9.619 5.403 5.828 1.00 0.00 H new ATOM 0 HA LYS A 65 9.218 3.440 7.760 1.00 0.00 H new ATOM 0 HB2 LYS A 65 11.055 3.529 6.047 1.00 0.00 H new ATOM 0 HB3 LYS A 65 11.803 4.844 6.932 1.00 0.00 H new ATOM 0 HG2 LYS A 65 12.050 3.395 8.940 1.00 0.00 H new ATOM 0 HG3 LYS A 65 11.216 2.086 8.126 1.00 0.00 H new ATOM 0 HD2 LYS A 65 13.003 2.057 6.355 1.00 0.00 H new ATOM 0 HD3 LYS A 65 13.841 3.353 7.185 1.00 0.00 H new ATOM 0 HE2 LYS A 65 14.057 1.915 9.226 1.00 0.00 H new ATOM 0 HE3 LYS A 65 13.200 0.622 8.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 15.597 0.323 8.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 14.938 0.582 6.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 15.768 1.835 7.495 1.00 0.00 H new ATOM 1014 N ILE A 66 10.413 6.284 8.956 1.00 0.00 N ATOM 1015 CA ILE A 66 10.626 7.019 10.193 1.00 0.00 C ATOM 1016 C ILE A 66 9.296 7.253 10.911 1.00 0.00 C ATOM 1017 O ILE A 66 9.209 7.117 12.130 1.00 0.00 O ATOM 1018 CB ILE A 66 11.288 8.365 9.889 1.00 0.00 C ATOM 1019 CG1 ILE A 66 12.565 8.131 9.087 1.00 0.00 C ATOM 1020 CG2 ILE A 66 11.646 9.074 11.192 1.00 0.00 C ATOM 1021 CD1 ILE A 66 13.146 9.477 8.644 1.00 0.00 C ATOM 0 H ILE A 66 10.591 6.817 8.105 1.00 0.00 H new ATOM 0 HA ILE A 66 11.277 6.431 10.840 1.00 0.00 H new ATOM 0 HB ILE A 66 10.595 8.982 9.317 1.00 0.00 H new ATOM 0 HG12 ILE A 66 13.293 7.591 9.692 1.00 0.00 H new ATOM 0 HG13 ILE A 66 12.351 7.511 8.216 1.00 0.00 H new ATOM 0 HG21 ILE A 66 12.117 10.031 10.968 1.00 0.00 H new ATOM 0 HG22 ILE A 66 10.741 9.243 11.775 1.00 0.00 H new ATOM 0 HG23 ILE A 66 12.337 8.455 11.765 1.00 0.00 H new ATOM 0 HD11 ILE A 66 14.058 9.309 8.071 1.00 0.00 H new ATOM 0 HD12 ILE A 66 12.419 10.000 8.023 1.00 0.00 H new ATOM 0 HD13 ILE A 66 13.375 10.081 9.522 1.00 0.00 H new ATOM 1033 N ALA A 67 8.272 7.623 10.147 1.00 0.00 N ATOM 1034 CA ALA A 67 6.958 7.898 10.726 1.00 0.00 C ATOM 1035 C ALA A 67 6.332 6.640 11.327 1.00 0.00 C ATOM 1036 O ALA A 67 5.861 6.647 12.462 1.00 0.00 O ATOM 1037 CB ALA A 67 6.033 8.460 9.642 1.00 0.00 C ATOM 0 H ALA A 67 8.324 7.739 9.135 1.00 0.00 H new ATOM 0 HA ALA A 67 7.087 8.625 11.528 1.00 0.00 H new ATOM 0 HB1 ALA A 67 5.052 8.666 10.071 1.00 0.00 H new ATOM 0 HB2 ALA A 67 6.456 9.383 9.245 1.00 0.00 H new ATOM 0 HB3 ALA A 67 5.931 7.732 8.837 1.00 0.00 H new ATOM 1043 N VAL A 68 6.330 5.568 10.554 1.00 0.00 N ATOM 1044 CA VAL A 68 5.751 4.308 11.010 1.00 0.00 C ATOM 1045 C VAL A 68 6.577 3.727 12.152 1.00 0.00 C ATOM 1046 O VAL A 68 6.052 3.018 13.009 1.00 0.00 O ATOM 1047 CB VAL A 68 5.687 3.306 9.852 1.00 0.00 C ATOM 1048 CG1 VAL A 68 7.103 2.881 9.455 1.00 0.00 C ATOM 1049 CG2 VAL A 68 4.884 2.080 10.285 1.00 0.00 C ATOM 0 H VAL A 68 6.720 5.540 9.612 1.00 0.00 H new ATOM 0 HA VAL A 68 4.740 4.502 11.369 1.00 0.00 H new ATOM 0 HB VAL A 68 5.202 3.774 8.995 1.00 0.00 H new ATOM 0 HG11 VAL A 68 7.052 2.169 8.632 1.00 0.00 H new ATOM 0 HG12 VAL A 68 7.672 3.757 9.142 1.00 0.00 H new ATOM 0 HG13 VAL A 68 7.595 2.414 10.308 1.00 0.00 H new ATOM 0 HG21 VAL A 68 4.838 1.366 9.462 1.00 0.00 H new ATOM 0 HG22 VAL A 68 5.367 1.613 11.143 1.00 0.00 H new ATOM 0 HG23 VAL A 68 3.874 2.385 10.558 1.00 0.00 H new ATOM 1059 N ALA A 69 7.873 4.026 12.156 1.00 0.00 N ATOM 1060 CA ALA A 69 8.758 3.526 13.200 1.00 0.00 C ATOM 1061 C ALA A 69 8.487 4.233 14.526 1.00 0.00 C ATOM 1062 O ALA A 69 8.725 3.674 15.597 1.00 0.00 O ATOM 1063 CB ALA A 69 10.217 3.732 12.789 1.00 0.00 C ATOM 0 H ALA A 69 8.330 4.607 11.453 1.00 0.00 H new ATOM 0 HA ALA A 69 8.567 2.461 13.332 1.00 0.00 H new ATOM 0 HB1 ALA A 69 10.873 3.356 13.574 1.00 0.00 H new ATOM 0 HB2 ALA A 69 10.414 3.192 11.863 1.00 0.00 H new ATOM 0 HB3 ALA A 69 10.406 4.795 12.637 1.00 0.00 H new ATOM 1069 N SER A 70 7.993 5.466 14.446 1.00 0.00 N ATOM 1070 CA SER A 70 7.697 6.238 15.650 1.00 0.00 C ATOM 1071 C SER A 70 6.438 5.706 16.331 1.00 0.00 C ATOM 1072 O SER A 70 6.356 5.648 17.558 1.00 0.00 O ATOM 1073 CB SER A 70 7.511 7.714 15.295 1.00 0.00 C ATOM 1074 OG SER A 70 6.421 7.851 14.394 1.00 0.00 O ATOM 0 H SER A 70 7.791 5.948 13.570 1.00 0.00 H new ATOM 0 HA SER A 70 8.536 6.139 16.339 1.00 0.00 H new ATOM 0 HB2 SER A 70 7.325 8.296 16.198 1.00 0.00 H new ATOM 0 HB3 SER A 70 8.422 8.108 14.844 1.00 0.00 H new ATOM 0 HG SER A 70 6.612 7.353 13.572 1.00 0.00 H new