USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 255 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 Single : A 2 HIS : no HD1:sc= -0.396 X(o=-0.4,f=-0.83) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= -0.645 K(o=-0.64,f=-2!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0.0128 USER MOD Single : A 21 THR OG1 : rot 117:sc= -0.182! USER MOD Single : A 22 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0143) USER MOD Single : A 24 GLN : amide:sc= -5.2! C(o=-5.2!,f=-7.2!) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 160:sc= -2.13! (180deg=-3.5!) USER MOD Single : A 36 LYS NZ :NH3+ -179:sc= -4.62! (180deg=-4.68!) USER MOD ----------------------------------------------------------------- ATOM 15 N HIS A 2 8.879 4.369 -1.071 1.00 0.00 N ATOM 16 CA HIS A 2 7.607 4.131 -0.397 1.00 0.00 C ATOM 17 C HIS A 2 6.547 5.123 -0.873 1.00 0.00 C ATOM 18 O HIS A 2 6.684 6.333 -0.686 1.00 0.00 O ATOM 19 CB HIS A 2 7.796 4.224 1.125 1.00 0.00 C ATOM 20 CG HIS A 2 6.606 4.753 1.869 1.00 0.00 C ATOM 21 ND1 HIS A 2 6.550 6.034 2.378 1.00 0.00 N ATOM 22 CD2 HIS A 2 5.427 4.169 2.196 1.00 0.00 C ATOM 23 CE1 HIS A 2 5.391 6.214 2.986 1.00 0.00 C ATOM 24 NE2 HIS A 2 4.692 5.099 2.890 1.00 0.00 N ATOM 0 HA HIS A 2 7.261 3.128 -0.646 1.00 0.00 H new ATOM 0 HB2 HIS A 2 8.038 3.233 1.509 1.00 0.00 H new ATOM 0 HB3 HIS A 2 8.653 4.865 1.333 1.00 0.00 H new ATOM 0 HD2 HIS A 2 5.123 3.161 1.956 1.00 0.00 H new ATOM 0 HE1 HIS A 2 5.070 7.120 3.478 1.00 0.00 H new ATOM 0 HE2 HIS A 2 3.757 4.951 3.270 1.00 0.00 H new ATOM 33 N TYR A 3 5.490 4.600 -1.489 1.00 0.00 N ATOM 34 CA TYR A 3 4.404 5.435 -1.991 1.00 0.00 C ATOM 35 C TYR A 3 3.683 6.127 -0.839 1.00 0.00 C ATOM 36 O TYR A 3 3.724 5.660 0.298 1.00 0.00 O ATOM 37 CB TYR A 3 3.413 4.592 -2.796 1.00 0.00 C ATOM 38 CG TYR A 3 2.796 5.332 -3.962 1.00 0.00 C ATOM 39 CD1 TYR A 3 3.438 5.387 -5.192 1.00 0.00 C ATOM 40 CD2 TYR A 3 1.572 5.974 -3.831 1.00 0.00 C ATOM 41 CE1 TYR A 3 2.878 6.061 -6.260 1.00 0.00 C ATOM 42 CE2 TYR A 3 1.004 6.650 -4.893 1.00 0.00 C ATOM 43 CZ TYR A 3 1.661 6.691 -6.105 1.00 0.00 C ATOM 44 OH TYR A 3 1.099 7.363 -7.166 1.00 0.00 O ATOM 0 H TYR A 3 5.363 3.601 -1.652 1.00 0.00 H new ATOM 0 HA TYR A 3 4.832 6.197 -2.643 1.00 0.00 H new ATOM 0 HB2 TYR A 3 3.923 3.704 -3.169 1.00 0.00 H new ATOM 0 HB3 TYR A 3 2.619 4.248 -2.133 1.00 0.00 H new ATOM 0 HD1 TYR A 3 4.391 4.895 -5.316 1.00 0.00 H new ATOM 0 HD2 TYR A 3 1.055 5.944 -2.883 1.00 0.00 H new ATOM 0 HE1 TYR A 3 3.390 6.094 -7.210 1.00 0.00 H new ATOM 0 HE2 TYR A 3 0.051 7.144 -4.775 1.00 0.00 H new ATOM 0 HH TYR A 3 0.242 7.750 -6.891 1.00 0.00 H new ATOM 54 N ASN A 4 3.029 7.244 -1.136 1.00 0.00 N ATOM 55 CA ASN A 4 2.311 7.994 -0.113 1.00 0.00 C ATOM 56 C ASN A 4 1.043 7.266 0.321 1.00 0.00 C ATOM 57 O ASN A 4 -0.054 7.549 -0.161 1.00 0.00 O ATOM 58 CB ASN A 4 1.972 9.399 -0.615 1.00 0.00 C ATOM 59 CG ASN A 4 1.256 9.383 -1.951 1.00 0.00 C ATOM 60 OD1 ASN A 4 1.873 9.189 -2.998 1.00 0.00 O ATOM 61 ND2 ASN A 4 -0.055 9.587 -1.919 1.00 0.00 N ATOM 0 H ASN A 4 2.981 7.648 -2.071 1.00 0.00 H new ATOM 0 HA ASN A 4 2.964 8.080 0.756 1.00 0.00 H new ATOM 0 HB2 ASN A 4 1.347 9.903 0.122 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.890 9.980 -0.706 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.592 9.587 -2.786 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -0.525 9.744 -1.027 1.00 0.00 H new ATOM 68 N CYS A 5 1.210 6.333 1.250 1.00 0.00 N ATOM 69 CA CYS A 5 0.092 5.558 1.779 1.00 0.00 C ATOM 70 C CYS A 5 -0.381 6.158 3.095 1.00 0.00 C ATOM 71 O CYS A 5 -1.500 6.661 3.203 1.00 0.00 O ATOM 72 CB CYS A 5 0.513 4.108 2.007 1.00 0.00 C ATOM 73 SG CYS A 5 -0.476 2.895 1.077 1.00 0.00 S ATOM 0 H CYS A 5 2.115 6.093 1.656 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.721 5.585 1.054 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.561 3.997 1.729 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.440 3.882 3.071 1.00 0.00 H new ATOM 78 N VAL A 6 0.497 6.099 4.090 1.00 0.00 N ATOM 79 CA VAL A 6 0.214 6.632 5.419 1.00 0.00 C ATOM 80 C VAL A 6 -0.227 8.094 5.351 1.00 0.00 C ATOM 81 O VAL A 6 -0.815 8.619 6.297 1.00 0.00 O ATOM 82 CB VAL A 6 1.453 6.520 6.330 1.00 0.00 C ATOM 83 CG1 VAL A 6 2.586 7.383 5.798 1.00 0.00 C ATOM 84 CG2 VAL A 6 1.108 6.900 7.763 1.00 0.00 C ATOM 0 H VAL A 6 1.423 5.681 3.999 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.599 6.037 5.836 1.00 0.00 H new ATOM 0 HB VAL A 6 1.785 5.482 6.329 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.452 7.291 6.454 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.854 7.053 4.794 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.265 8.424 5.764 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.998 6.813 8.387 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.745 7.927 7.790 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.334 6.232 8.140 1.00 0.00 H new ATOM 94 N SER A 7 0.073 8.742 4.227 1.00 0.00 N ATOM 95 CA SER A 7 -0.278 10.147 4.021 1.00 0.00 C ATOM 96 C SER A 7 -1.688 10.452 4.523 1.00 0.00 C ATOM 97 O SER A 7 -1.899 11.422 5.252 1.00 0.00 O ATOM 98 CB SER A 7 -0.164 10.510 2.540 1.00 0.00 C ATOM 99 OG SER A 7 -0.870 11.705 2.252 1.00 0.00 O ATOM 0 H SER A 7 0.561 8.314 3.440 1.00 0.00 H new ATOM 0 HA SER A 7 0.424 10.751 4.597 1.00 0.00 H new ATOM 0 HB2 SER A 7 0.886 10.630 2.272 1.00 0.00 H new ATOM 0 HB3 SER A 7 -0.557 9.696 1.931 1.00 0.00 H new ATOM 0 HG SER A 7 -0.780 11.916 1.299 1.00 0.00 H new ATOM 105 N SER A 8 -2.647 9.620 4.131 1.00 0.00 N ATOM 106 CA SER A 8 -4.033 9.805 4.547 1.00 0.00 C ATOM 107 C SER A 8 -4.469 8.688 5.491 1.00 0.00 C ATOM 108 O SER A 8 -5.415 8.847 6.263 1.00 0.00 O ATOM 109 CB SER A 8 -4.954 9.847 3.325 1.00 0.00 C ATOM 110 OG SER A 8 -6.194 9.217 3.597 1.00 0.00 O ATOM 0 H SER A 8 -2.491 8.813 3.527 1.00 0.00 H new ATOM 0 HA SER A 8 -4.105 10.754 5.078 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.126 10.882 3.031 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.469 9.353 2.483 1.00 0.00 H new ATOM 0 HG SER A 8 -6.764 9.259 2.801 1.00 0.00 H new ATOM 116 N GLY A 9 -3.771 7.559 5.421 1.00 0.00 N ATOM 117 CA GLY A 9 -4.095 6.428 6.270 1.00 0.00 C ATOM 118 C GLY A 9 -4.149 5.126 5.496 1.00 0.00 C ATOM 119 O GLY A 9 -5.142 4.401 5.554 1.00 0.00 O ATOM 0 H GLY A 9 -2.985 7.407 4.789 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.351 6.347 7.063 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.057 6.602 6.752 1.00 0.00 H new ATOM 123 N GLY A 10 -3.077 4.833 4.765 1.00 0.00 N ATOM 124 CA GLY A 10 -3.023 3.614 3.980 1.00 0.00 C ATOM 125 C GLY A 10 -2.444 2.446 4.753 1.00 0.00 C ATOM 126 O GLY A 10 -2.104 2.576 5.929 1.00 0.00 O ATOM 0 H GLY A 10 -2.245 5.419 4.703 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.028 3.359 3.643 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.422 3.788 3.088 1.00 0.00 H new ATOM 130 N GLN A 11 -2.335 1.301 4.088 1.00 0.00 N ATOM 131 CA GLN A 11 -1.796 0.098 4.709 1.00 0.00 C ATOM 132 C GLN A 11 -1.092 -0.772 3.674 1.00 0.00 C ATOM 133 O GLN A 11 -1.553 -0.898 2.539 1.00 0.00 O ATOM 134 CB GLN A 11 -2.916 -0.697 5.383 1.00 0.00 C ATOM 135 CG GLN A 11 -2.705 -0.902 6.874 1.00 0.00 C ATOM 136 CD GLN A 11 -3.993 -1.226 7.603 1.00 0.00 C ATOM 137 OE1 GLN A 11 -4.442 -0.467 8.462 1.00 0.00 O ATOM 138 NE2 GLN A 11 -4.596 -2.359 7.263 1.00 0.00 N ATOM 0 H GLN A 11 -2.614 1.181 3.114 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.069 0.399 5.464 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.862 -0.179 5.226 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.001 -1.670 4.899 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.990 -1.710 7.029 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.265 -0.001 7.303 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.188 -2.958 6.545 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.467 -2.630 7.719 1.00 0.00 H new ATOM 147 N CYS A 12 0.026 -1.369 4.072 1.00 0.00 N ATOM 148 CA CYS A 12 0.794 -2.226 3.178 1.00 0.00 C ATOM 149 C CYS A 12 0.379 -3.685 3.333 1.00 0.00 C ATOM 150 O CYS A 12 0.390 -4.230 4.437 1.00 0.00 O ATOM 151 CB CYS A 12 2.291 -2.080 3.455 1.00 0.00 C ATOM 152 SG CYS A 12 2.753 -0.499 4.239 1.00 0.00 S ATOM 0 H CYS A 12 0.420 -1.275 5.008 1.00 0.00 H new ATOM 0 HA CYS A 12 0.589 -1.914 2.154 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.612 -2.899 4.098 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.835 -2.180 2.516 1.00 0.00 H new ATOM 157 N LEU A 13 0.016 -4.311 2.219 1.00 0.00 N ATOM 158 CA LEU A 13 -0.400 -5.708 2.229 1.00 0.00 C ATOM 159 C LEU A 13 0.457 -6.534 1.277 1.00 0.00 C ATOM 160 O LEU A 13 1.025 -6.007 0.321 1.00 0.00 O ATOM 161 CB LEU A 13 -1.876 -5.826 1.843 1.00 0.00 C ATOM 162 CG LEU A 13 -2.863 -5.510 2.968 1.00 0.00 C ATOM 163 CD1 LEU A 13 -3.584 -4.200 2.693 1.00 0.00 C ATOM 164 CD2 LEU A 13 -3.861 -6.647 3.136 1.00 0.00 C ATOM 0 H LEU A 13 0.001 -3.873 1.298 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.266 -6.096 3.239 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.073 -5.154 1.007 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.064 -6.839 1.488 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.304 -5.404 3.898 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.282 -3.992 3.504 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.856 -3.392 2.624 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.132 -4.276 1.754 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.556 -6.406 3.941 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.415 -6.785 2.207 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.328 -7.566 3.380 1.00 0.00 H new ATOM 176 N TYR A 14 0.548 -7.831 1.546 1.00 0.00 N ATOM 177 CA TYR A 14 1.340 -8.730 0.715 1.00 0.00 C ATOM 178 C TYR A 14 0.555 -9.170 -0.514 1.00 0.00 C ATOM 179 O TYR A 14 1.129 -9.416 -1.575 1.00 0.00 O ATOM 180 CB TYR A 14 1.775 -9.951 1.525 1.00 0.00 C ATOM 181 CG TYR A 14 2.618 -9.604 2.730 1.00 0.00 C ATOM 182 CD1 TYR A 14 3.949 -9.233 2.587 1.00 0.00 C ATOM 183 CD2 TYR A 14 2.082 -9.644 4.011 1.00 0.00 C ATOM 184 CE1 TYR A 14 4.722 -8.913 3.687 1.00 0.00 C ATOM 185 CE2 TYR A 14 2.848 -9.325 5.115 1.00 0.00 C ATOM 186 CZ TYR A 14 4.167 -8.961 4.948 1.00 0.00 C ATOM 187 OH TYR A 14 4.932 -8.642 6.046 1.00 0.00 O ATOM 0 H TYR A 14 0.083 -8.284 2.333 1.00 0.00 H new ATOM 0 HA TYR A 14 2.226 -8.191 0.380 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.889 -10.493 1.855 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.338 -10.624 0.879 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.387 -9.194 1.600 1.00 0.00 H new ATOM 0 HD2 TYR A 14 1.049 -9.929 4.146 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.756 -8.627 3.559 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.416 -9.361 6.104 1.00 0.00 H new ATOM 0 HH TYR A 14 4.390 -8.725 6.858 1.00 0.00 H new ATOM 197 N SER A 15 -0.762 -9.266 -0.363 1.00 0.00 N ATOM 198 CA SER A 15 -1.629 -9.675 -1.461 1.00 0.00 C ATOM 199 C SER A 15 -2.368 -8.475 -2.043 1.00 0.00 C ATOM 200 O SER A 15 -2.308 -7.372 -1.498 1.00 0.00 O ATOM 201 CB SER A 15 -2.634 -10.723 -0.980 1.00 0.00 C ATOM 202 OG SER A 15 -2.626 -10.828 0.433 1.00 0.00 O ATOM 0 H SER A 15 -1.252 -9.066 0.509 1.00 0.00 H new ATOM 0 HA SER A 15 -1.006 -10.111 -2.242 1.00 0.00 H new ATOM 0 HB2 SER A 15 -3.634 -10.456 -1.322 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.394 -11.691 -1.421 1.00 0.00 H new ATOM 0 HG SER A 15 -3.278 -11.503 0.715 1.00 0.00 H new ATOM 208 N ALA A 16 -3.061 -8.699 -3.155 1.00 0.00 N ATOM 209 CA ALA A 16 -3.813 -7.640 -3.818 1.00 0.00 C ATOM 210 C ALA A 16 -4.792 -6.976 -2.860 1.00 0.00 C ATOM 211 O ALA A 16 -5.298 -7.609 -1.933 1.00 0.00 O ATOM 212 CB ALA A 16 -4.550 -8.197 -5.026 1.00 0.00 C ATOM 0 H ALA A 16 -3.117 -9.607 -3.617 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.105 -6.881 -4.153 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.108 -7.397 -5.513 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.831 -8.618 -5.729 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.240 -8.976 -4.703 1.00 0.00 H new ATOM 218 N CYS A 17 -5.049 -5.693 -3.096 1.00 0.00 N ATOM 219 CA CYS A 17 -5.968 -4.920 -2.265 1.00 0.00 C ATOM 220 C CYS A 17 -7.253 -5.704 -1.991 1.00 0.00 C ATOM 221 O CYS A 17 -7.934 -6.135 -2.922 1.00 0.00 O ATOM 222 CB CYS A 17 -6.300 -3.591 -2.946 1.00 0.00 C ATOM 223 SG CYS A 17 -6.042 -2.128 -1.892 1.00 0.00 S ATOM 0 H CYS A 17 -4.631 -5.163 -3.861 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.479 -4.722 -1.311 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.688 -3.492 -3.842 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.340 -3.612 -3.271 1.00 0.00 H new ATOM 228 N PRO A 18 -7.598 -5.910 -0.704 1.00 0.00 N ATOM 229 CA PRO A 18 -8.790 -6.649 -0.314 1.00 0.00 C ATOM 230 C PRO A 18 -10.016 -5.753 -0.148 1.00 0.00 C ATOM 231 O PRO A 18 -10.927 -5.777 -0.975 1.00 0.00 O ATOM 232 CB PRO A 18 -8.383 -7.264 1.026 1.00 0.00 C ATOM 233 CG PRO A 18 -7.291 -6.389 1.572 1.00 0.00 C ATOM 234 CD PRO A 18 -6.853 -5.448 0.473 1.00 0.00 C ATOM 0 HA PRO A 18 -9.087 -7.377 -1.068 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -9.230 -7.302 1.710 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.033 -8.288 0.895 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.649 -5.827 2.435 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.451 -6.995 1.912 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.091 -4.412 0.715 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.776 -5.498 0.310 1.00 0.00 H new ATOM 242 N ILE A 19 -10.034 -4.971 0.931 1.00 0.00 N ATOM 243 CA ILE A 19 -11.146 -4.069 1.218 1.00 0.00 C ATOM 244 C ILE A 19 -11.406 -3.103 0.053 1.00 0.00 C ATOM 245 O ILE A 19 -10.839 -3.254 -1.030 1.00 0.00 O ATOM 246 CB ILE A 19 -10.893 -3.287 2.525 1.00 0.00 C ATOM 247 CG1 ILE A 19 -12.217 -2.920 3.198 1.00 0.00 C ATOM 248 CG2 ILE A 19 -10.051 -2.045 2.273 1.00 0.00 C ATOM 249 CD1 ILE A 19 -12.730 -3.984 4.144 1.00 0.00 C ATOM 0 H ILE A 19 -9.286 -4.945 1.624 1.00 0.00 H new ATOM 0 HA ILE A 19 -12.039 -4.681 1.346 1.00 0.00 H new ATOM 0 HB ILE A 19 -10.332 -3.935 3.199 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -12.089 -1.987 3.748 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -12.967 -2.737 2.429 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -9.891 -1.517 3.213 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -9.089 -2.337 1.853 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -10.569 -1.390 1.573 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -13.672 -3.656 4.584 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -12.890 -4.912 3.595 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -11.998 -4.151 4.935 1.00 0.00 H new ATOM 261 N PHE A 20 -12.272 -2.116 0.276 1.00 0.00 N ATOM 262 CA PHE A 20 -12.614 -1.140 -0.759 1.00 0.00 C ATOM 263 C PHE A 20 -11.460 -0.177 -1.051 1.00 0.00 C ATOM 264 O PHE A 20 -11.679 0.924 -1.559 1.00 0.00 O ATOM 265 CB PHE A 20 -13.857 -0.346 -0.346 1.00 0.00 C ATOM 266 CG PHE A 20 -13.889 0.008 1.114 1.00 0.00 C ATOM 267 CD1 PHE A 20 -13.098 1.031 1.611 1.00 0.00 C ATOM 268 CD2 PHE A 20 -14.710 -0.685 1.989 1.00 0.00 C ATOM 269 CE1 PHE A 20 -13.124 1.357 2.954 1.00 0.00 C ATOM 270 CE2 PHE A 20 -14.741 -0.364 3.333 1.00 0.00 C ATOM 271 CZ PHE A 20 -13.947 0.658 3.816 1.00 0.00 C ATOM 0 H PHE A 20 -12.750 -1.970 1.165 1.00 0.00 H new ATOM 0 HA PHE A 20 -12.818 -1.698 -1.673 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -13.904 0.570 -0.934 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -14.746 -0.927 -0.590 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -12.453 1.580 0.941 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -15.333 -1.485 1.617 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -12.502 2.157 3.329 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -15.385 -0.912 4.005 1.00 0.00 H new ATOM 0 HZ PHE A 20 -13.970 0.910 4.866 1.00 0.00 H new ATOM 281 N THR A 21 -10.235 -0.595 -0.744 1.00 0.00 N ATOM 282 CA THR A 21 -9.062 0.237 -0.992 1.00 0.00 C ATOM 283 C THR A 21 -8.618 0.121 -2.448 1.00 0.00 C ATOM 284 O THR A 21 -9.362 -0.382 -3.291 1.00 0.00 O ATOM 285 CB THR A 21 -7.889 -0.155 -0.073 1.00 0.00 C ATOM 286 OG1 THR A 21 -7.945 -1.555 0.221 1.00 0.00 O ATOM 287 CG2 THR A 21 -7.925 0.640 1.223 1.00 0.00 C ATOM 0 H THR A 21 -10.029 -1.502 -0.325 1.00 0.00 H new ATOM 0 HA THR A 21 -9.346 1.267 -0.778 1.00 0.00 H new ATOM 0 HB THR A 21 -6.959 0.072 -0.594 1.00 0.00 H new ATOM 0 HG1 THR A 21 -7.151 -1.998 -0.144 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.087 0.345 1.854 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.853 1.704 0.999 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.861 0.441 1.746 1.00 0.00 H new ATOM 295 N LYS A 22 -7.406 0.586 -2.743 1.00 0.00 N ATOM 296 CA LYS A 22 -6.879 0.525 -4.102 1.00 0.00 C ATOM 297 C LYS A 22 -5.363 0.694 -4.112 1.00 0.00 C ATOM 298 O LYS A 22 -4.841 1.738 -3.720 1.00 0.00 O ATOM 299 CB LYS A 22 -7.527 1.602 -4.975 1.00 0.00 C ATOM 300 CG LYS A 22 -7.097 1.543 -6.432 1.00 0.00 C ATOM 301 CD LYS A 22 -7.337 2.866 -7.141 1.00 0.00 C ATOM 302 CE LYS A 22 -6.575 2.940 -8.455 1.00 0.00 C ATOM 303 NZ LYS A 22 -7.036 1.907 -9.424 1.00 0.00 N ATOM 0 H LYS A 22 -6.774 1.007 -2.062 1.00 0.00 H new ATOM 0 HA LYS A 22 -7.119 -0.457 -4.509 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.611 1.499 -4.920 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.279 2.583 -4.571 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -6.039 1.285 -6.490 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.646 0.751 -6.942 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.403 2.991 -7.330 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.030 3.688 -6.494 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.702 3.930 -8.893 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.510 2.809 -8.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.552 2.045 -10.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.815 0.961 -9.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.063 1.994 -9.561 1.00 0.00 H new ATOM 317 N ILE A 23 -4.663 -0.340 -4.569 1.00 0.00 N ATOM 318 CA ILE A 23 -3.207 -0.309 -4.638 1.00 0.00 C ATOM 319 C ILE A 23 -2.734 0.702 -5.678 1.00 0.00 C ATOM 320 O ILE A 23 -3.270 0.772 -6.783 1.00 0.00 O ATOM 321 CB ILE A 23 -2.629 -1.705 -4.972 1.00 0.00 C ATOM 322 CG1 ILE A 23 -1.195 -1.588 -5.505 1.00 0.00 C ATOM 323 CG2 ILE A 23 -3.520 -2.423 -5.978 1.00 0.00 C ATOM 324 CD1 ILE A 23 -0.601 -2.907 -5.955 1.00 0.00 C ATOM 0 H ILE A 23 -5.082 -1.210 -4.897 1.00 0.00 H new ATOM 0 HA ILE A 23 -2.843 -0.008 -3.656 1.00 0.00 H new ATOM 0 HB ILE A 23 -2.602 -2.293 -4.054 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -1.184 -0.891 -6.343 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.562 -1.161 -4.727 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -3.099 -3.403 -6.202 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -4.519 -2.544 -5.558 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -3.580 -1.836 -6.894 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.414 -2.744 -6.319 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -0.578 -3.601 -5.115 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -1.210 -3.326 -6.756 1.00 0.00 H new ATOM 336 N GLN A 24 -1.726 1.484 -5.310 1.00 0.00 N ATOM 337 CA GLN A 24 -1.174 2.496 -6.203 1.00 0.00 C ATOM 338 C GLN A 24 0.266 2.161 -6.578 1.00 0.00 C ATOM 339 O GLN A 24 0.665 2.295 -7.735 1.00 0.00 O ATOM 340 CB GLN A 24 -1.235 3.871 -5.538 1.00 0.00 C ATOM 341 CG GLN A 24 -2.144 4.859 -6.253 1.00 0.00 C ATOM 342 CD GLN A 24 -3.455 4.239 -6.695 1.00 0.00 C ATOM 343 OE1 GLN A 24 -3.593 3.798 -7.837 1.00 0.00 O ATOM 344 NE2 GLN A 24 -4.429 4.202 -5.792 1.00 0.00 N ATOM 0 H GLN A 24 -1.273 1.437 -4.397 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.772 2.512 -7.114 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.580 3.752 -4.511 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.228 4.286 -5.491 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.350 5.700 -5.591 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.625 5.259 -7.124 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.272 4.579 -4.857 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.333 3.797 -6.034 1.00 0.00 H new ATOM 353 N GLY A 25 1.039 1.723 -5.590 1.00 0.00 N ATOM 354 CA GLY A 25 2.426 1.372 -5.829 1.00 0.00 C ATOM 355 C GLY A 25 2.947 0.363 -4.825 1.00 0.00 C ATOM 356 O GLY A 25 2.304 -0.656 -4.569 1.00 0.00 O ATOM 0 H GLY A 25 0.728 1.605 -4.626 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.527 0.965 -6.835 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.039 2.273 -5.787 1.00 0.00 H new ATOM 360 N THR A 26 4.112 0.646 -4.253 1.00 0.00 N ATOM 361 CA THR A 26 4.715 -0.245 -3.270 1.00 0.00 C ATOM 362 C THR A 26 4.962 0.477 -1.951 1.00 0.00 C ATOM 363 O THR A 26 5.352 1.645 -1.934 1.00 0.00 O ATOM 364 CB THR A 26 6.044 -0.831 -3.781 1.00 0.00 C ATOM 365 OG1 THR A 26 6.850 0.206 -4.353 1.00 0.00 O ATOM 366 CG2 THR A 26 5.792 -1.914 -4.819 1.00 0.00 C ATOM 0 H THR A 26 4.657 1.485 -4.453 1.00 0.00 H new ATOM 0 HA THR A 26 4.009 -1.059 -3.107 1.00 0.00 H new ATOM 0 HB THR A 26 6.570 -1.274 -2.935 1.00 0.00 H new ATOM 0 HG1 THR A 26 7.694 -0.175 -4.674 1.00 0.00 H new ATOM 0 HG21 THR A 26 6.745 -2.314 -5.166 1.00 0.00 H new ATOM 0 HG22 THR A 26 5.203 -2.715 -4.373 1.00 0.00 H new ATOM 0 HG23 THR A 26 5.248 -1.490 -5.663 1.00 0.00 H new ATOM 374 N CYS A 27 4.729 -0.227 -0.849 1.00 0.00 N ATOM 375 CA CYS A 27 4.921 0.342 0.479 1.00 0.00 C ATOM 376 C CYS A 27 6.385 0.259 0.905 1.00 0.00 C ATOM 377 O CYS A 27 7.172 1.164 0.628 1.00 0.00 O ATOM 378 CB CYS A 27 4.034 -0.384 1.492 1.00 0.00 C ATOM 379 SG CYS A 27 3.188 0.716 2.671 1.00 0.00 S ATOM 0 H CYS A 27 4.406 -1.195 -0.850 1.00 0.00 H new ATOM 0 HA CYS A 27 4.638 1.394 0.445 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.285 -0.963 0.952 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.645 -1.094 2.050 1.00 0.00 H new ATOM 384 N TYR A 28 6.742 -0.832 1.581 1.00 0.00 N ATOM 385 CA TYR A 28 8.110 -1.036 2.047 1.00 0.00 C ATOM 386 C TYR A 28 9.092 -1.078 0.877 1.00 0.00 C ATOM 387 O TYR A 28 8.746 -0.733 -0.253 1.00 0.00 O ATOM 388 CB TYR A 28 8.208 -2.332 2.857 1.00 0.00 C ATOM 389 CG TYR A 28 7.172 -2.448 3.954 1.00 0.00 C ATOM 390 CD1 TYR A 28 7.040 -1.459 4.922 1.00 0.00 C ATOM 391 CD2 TYR A 28 6.328 -3.549 4.023 1.00 0.00 C ATOM 392 CE1 TYR A 28 6.096 -1.565 5.926 1.00 0.00 C ATOM 393 CE2 TYR A 28 5.381 -3.662 5.023 1.00 0.00 C ATOM 394 CZ TYR A 28 5.269 -2.668 5.972 1.00 0.00 C ATOM 395 OH TYR A 28 4.328 -2.777 6.970 1.00 0.00 O ATOM 0 H TYR A 28 6.100 -1.589 1.818 1.00 0.00 H new ATOM 0 HA TYR A 28 8.375 -0.193 2.685 1.00 0.00 H new ATOM 0 HB2 TYR A 28 8.104 -3.181 2.181 1.00 0.00 H new ATOM 0 HB3 TYR A 28 9.202 -2.398 3.300 1.00 0.00 H new ATOM 0 HD1 TYR A 28 7.686 -0.594 4.889 1.00 0.00 H new ATOM 0 HD2 TYR A 28 6.413 -4.330 3.282 1.00 0.00 H new ATOM 0 HE1 TYR A 28 6.006 -0.788 6.671 1.00 0.00 H new ATOM 0 HE2 TYR A 28 4.732 -4.524 5.061 1.00 0.00 H new ATOM 0 HH TYR A 28 3.827 -3.612 6.858 1.00 0.00 H new ATOM 405 N ARG A 29 10.321 -1.503 1.162 1.00 0.00 N ATOM 406 CA ARG A 29 11.362 -1.593 0.142 1.00 0.00 C ATOM 407 C ARG A 29 10.869 -2.350 -1.088 1.00 0.00 C ATOM 408 O ARG A 29 11.233 -2.021 -2.217 1.00 0.00 O ATOM 409 CB ARG A 29 12.606 -2.279 0.711 1.00 0.00 C ATOM 410 CG ARG A 29 13.901 -1.560 0.374 1.00 0.00 C ATOM 411 CD ARG A 29 15.105 -2.474 0.526 1.00 0.00 C ATOM 412 NE ARG A 29 16.346 -1.809 0.139 1.00 0.00 N ATOM 413 CZ ARG A 29 16.688 -1.559 -1.121 1.00 0.00 C ATOM 414 NH1 ARG A 29 15.891 -1.929 -2.115 1.00 0.00 N ATOM 415 NH2 ARG A 29 17.829 -0.939 -1.390 1.00 0.00 N ATOM 0 H ARG A 29 10.620 -1.791 2.094 1.00 0.00 H new ATOM 0 HA ARG A 29 11.618 -0.578 -0.162 1.00 0.00 H new ATOM 0 HB2 ARG A 29 12.509 -2.349 1.794 1.00 0.00 H new ATOM 0 HB3 ARG A 29 12.656 -3.299 0.329 1.00 0.00 H new ATOM 0 HG2 ARG A 29 13.854 -1.186 -0.649 1.00 0.00 H new ATOM 0 HG3 ARG A 29 14.017 -0.694 1.025 1.00 0.00 H new ATOM 0 HD2 ARG A 29 15.179 -2.807 1.561 1.00 0.00 H new ATOM 0 HD3 ARG A 29 14.964 -3.365 -0.086 1.00 0.00 H new ATOM 0 HE ARG A 29 16.987 -1.520 0.878 1.00 0.00 H new ATOM 0 HH11 ARG A 29 15.013 -2.407 -1.914 1.00 0.00 H new ATOM 0 HH12 ARG A 29 16.157 -1.736 -3.081 1.00 0.00 H new ATOM 0 HH21 ARG A 29 18.446 -0.653 -0.630 1.00 0.00 H new ATOM 0 HH22 ARG A 29 18.090 -0.748 -2.357 1.00 0.00 H new ATOM 429 N GLY A 30 10.041 -3.364 -0.861 1.00 0.00 N ATOM 430 CA GLY A 30 9.513 -4.149 -1.961 1.00 0.00 C ATOM 431 C GLY A 30 9.013 -5.510 -1.518 1.00 0.00 C ATOM 432 O GLY A 30 9.281 -6.520 -2.169 1.00 0.00 O ATOM 0 H GLY A 30 9.726 -3.656 0.064 1.00 0.00 H new ATOM 0 HA2 GLY A 30 8.697 -3.602 -2.434 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.289 -4.279 -2.715 1.00 0.00 H new ATOM 436 N LYS A 31 8.281 -5.535 -0.410 1.00 0.00 N ATOM 437 CA LYS A 31 7.736 -6.778 0.121 1.00 0.00 C ATOM 438 C LYS A 31 6.213 -6.717 0.177 1.00 0.00 C ATOM 439 O LYS A 31 5.545 -7.738 0.343 1.00 0.00 O ATOM 440 CB LYS A 31 8.303 -7.052 1.516 1.00 0.00 C ATOM 441 CG LYS A 31 9.822 -7.068 1.562 1.00 0.00 C ATOM 442 CD LYS A 31 10.338 -6.979 2.989 1.00 0.00 C ATOM 443 CE LYS A 31 10.477 -8.356 3.616 1.00 0.00 C ATOM 444 NZ LYS A 31 11.814 -8.551 4.242 1.00 0.00 N ATOM 0 H LYS A 31 8.051 -4.706 0.139 1.00 0.00 H new ATOM 0 HA LYS A 31 8.026 -7.591 -0.544 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.935 -6.292 2.205 1.00 0.00 H new ATOM 0 HB3 LYS A 31 7.927 -8.012 1.870 1.00 0.00 H new ATOM 0 HG2 LYS A 31 10.191 -7.982 1.097 1.00 0.00 H new ATOM 0 HG3 LYS A 31 10.213 -6.234 0.980 1.00 0.00 H new ATOM 0 HD2 LYS A 31 11.304 -6.475 2.997 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.657 -6.373 3.586 1.00 0.00 H new ATOM 0 HE2 LYS A 31 9.701 -8.492 4.369 1.00 0.00 H new ATOM 0 HE3 LYS A 31 10.319 -9.119 2.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.867 -9.503 4.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 12.554 -8.447 3.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 11.956 -7.839 4.987 1.00 0.00 H new ATOM 458 N ALA A 32 5.675 -5.511 0.034 1.00 0.00 N ATOM 459 CA ALA A 32 4.233 -5.301 0.063 1.00 0.00 C ATOM 460 C ALA A 32 3.857 -4.049 -0.715 1.00 0.00 C ATOM 461 O ALA A 32 4.617 -3.082 -0.753 1.00 0.00 O ATOM 462 CB ALA A 32 3.744 -5.203 1.500 1.00 0.00 C ATOM 0 H ALA A 32 6.220 -4.660 -0.104 1.00 0.00 H new ATOM 0 HA ALA A 32 3.750 -6.155 -0.412 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.665 -5.046 1.507 1.00 0.00 H new ATOM 0 HB2 ALA A 32 3.980 -6.127 2.028 1.00 0.00 H new ATOM 0 HB3 ALA A 32 4.236 -4.366 1.995 1.00 0.00 H new ATOM 468 N LYS A 33 2.684 -4.073 -1.337 1.00 0.00 N ATOM 469 CA LYS A 33 2.215 -2.935 -2.117 1.00 0.00 C ATOM 470 C LYS A 33 1.371 -1.999 -1.261 1.00 0.00 C ATOM 471 O LYS A 33 0.655 -2.437 -0.360 1.00 0.00 O ATOM 472 CB LYS A 33 1.410 -3.409 -3.330 1.00 0.00 C ATOM 473 CG LYS A 33 0.777 -4.784 -3.159 1.00 0.00 C ATOM 474 CD LYS A 33 -0.320 -4.774 -2.104 1.00 0.00 C ATOM 475 CE LYS A 33 -1.417 -3.778 -2.443 1.00 0.00 C ATOM 476 NZ LYS A 33 -2.522 -4.412 -3.213 1.00 0.00 N ATOM 0 H LYS A 33 2.042 -4.866 -1.316 1.00 0.00 H new ATOM 0 HA LYS A 33 3.089 -2.386 -2.468 1.00 0.00 H new ATOM 0 HB2 LYS A 33 0.624 -2.683 -3.537 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.064 -3.428 -4.202 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.362 -5.114 -4.111 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.545 -5.505 -2.878 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.749 -5.772 -2.016 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.110 -4.525 -1.134 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.815 -3.349 -1.523 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.995 -2.956 -3.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.379 -3.827 -3.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.247 -4.493 -4.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.714 -5.359 -2.829 1.00 0.00 H new ATOM 490 N CYS A 34 1.467 -0.706 -1.548 1.00 0.00 N ATOM 491 CA CYS A 34 0.719 0.303 -0.805 1.00 0.00 C ATOM 492 C CYS A 34 -0.741 0.343 -1.250 1.00 0.00 C ATOM 493 O CYS A 34 -1.037 0.322 -2.445 1.00 0.00 O ATOM 494 CB CYS A 34 1.364 1.679 -0.990 1.00 0.00 C ATOM 495 SG CYS A 34 0.206 3.074 -0.821 1.00 0.00 S ATOM 0 H CYS A 34 2.056 -0.330 -2.291 1.00 0.00 H new ATOM 0 HA CYS A 34 0.745 0.035 0.251 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.164 1.794 -0.258 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.826 1.722 -1.976 1.00 0.00 H new ATOM 500 N CYS A 35 -1.651 0.404 -0.279 1.00 0.00 N ATOM 501 CA CYS A 35 -3.081 0.450 -0.569 1.00 0.00 C ATOM 502 C CYS A 35 -3.784 1.482 0.310 1.00 0.00 C ATOM 503 O CYS A 35 -3.631 1.478 1.530 1.00 0.00 O ATOM 504 CB CYS A 35 -3.713 -0.929 -0.350 1.00 0.00 C ATOM 505 SG CYS A 35 -4.029 -1.866 -1.881 1.00 0.00 S ATOM 0 H CYS A 35 -1.422 0.423 0.715 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.203 0.741 -1.612 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.058 -1.517 0.293 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.654 -0.803 0.185 1.00 0.00 H new ATOM 510 N LYS A 36 -4.559 2.363 -0.317 1.00 0.00 N ATOM 511 CA LYS A 36 -5.288 3.397 0.413 1.00 0.00 C ATOM 512 C LYS A 36 -6.729 3.491 -0.078 1.00 0.00 C ATOM 513 O LYS A 36 -7.034 2.896 -1.133 1.00 0.00 O ATOM 514 CB LYS A 36 -4.601 4.757 0.262 1.00 0.00 C ATOM 515 CG LYS A 36 -3.160 4.673 -0.215 1.00 0.00 C ATOM 516 CD LYS A 36 -2.998 5.276 -1.601 1.00 0.00 C ATOM 517 CE LYS A 36 -3.230 4.241 -2.690 1.00 0.00 C ATOM 518 NZ LYS A 36 -2.267 3.108 -2.595 1.00 0.00 N ATOM 519 OXT LYS A 36 -7.540 4.160 0.596 1.00 0.00 O ATOM 0 H LYS A 36 -4.698 2.382 -1.327 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.291 3.120 1.467 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.171 5.364 -0.441 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -4.626 5.273 1.222 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -2.511 5.195 0.489 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -2.840 3.631 -0.230 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -3.701 6.100 -1.725 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -1.996 5.694 -1.702 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -4.248 3.859 -2.617 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -3.137 4.715 -3.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -2.448 2.433 -3.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -1.295 3.471 -2.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -2.384 2.628 -1.680 1.00 0.00 H new