USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=10 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 Set 1.1: A 24 GLN : amide:sc= -5.48! K(o=-15!,f=-9.5) USER MOD Set 1.2: A 36 LYS NZ :NH3+ -124:sc= -9.7! (180deg=-9.71!) USER MOD Set 2.1: A 7 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 2 HIS : no HD1:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= 0.162 K(o=0.16,f=-1.3!) USER MOD Single : A 11 GLN : amide:sc= -0.285 K(o=-0.29,f=-2!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 88:sc= -1.16! USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 139:sc= -2.34! (180deg=-4.13!) USER MOD ----------------------------------------------------------------- ATOM 15 N HIS A 2 -7.774 6.653 0.444 1.00 0.00 N ATOM 16 CA HIS A 2 -6.512 6.110 -0.046 1.00 0.00 C ATOM 17 C HIS A 2 -5.332 6.932 0.465 1.00 0.00 C ATOM 18 O HIS A 2 -5.126 8.070 0.042 1.00 0.00 O ATOM 19 CB HIS A 2 -6.513 6.074 -1.580 1.00 0.00 C ATOM 20 CG HIS A 2 -5.147 5.980 -2.195 1.00 0.00 C ATOM 21 ND1 HIS A 2 -4.618 6.966 -3.003 1.00 0.00 N ATOM 22 CD2 HIS A 2 -4.202 5.010 -2.123 1.00 0.00 C ATOM 23 CE1 HIS A 2 -3.411 6.606 -3.402 1.00 0.00 C ATOM 24 NE2 HIS A 2 -3.135 5.425 -2.881 1.00 0.00 N ATOM 0 HA HIS A 2 -6.406 5.093 0.331 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -7.108 5.223 -1.912 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -7.006 6.972 -1.953 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -4.275 4.084 -1.572 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -2.761 7.180 -4.045 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -2.269 4.905 -3.019 1.00 0.00 H new ATOM 33 N TYR A 3 -4.562 6.344 1.376 1.00 0.00 N ATOM 34 CA TYR A 3 -3.398 7.011 1.946 1.00 0.00 C ATOM 35 C TYR A 3 -2.451 7.476 0.847 1.00 0.00 C ATOM 36 O TYR A 3 -2.528 7.006 -0.289 1.00 0.00 O ATOM 37 CB TYR A 3 -2.668 6.061 2.895 1.00 0.00 C ATOM 38 CG TYR A 3 -1.858 6.765 3.957 1.00 0.00 C ATOM 39 CD1 TYR A 3 -2.480 7.383 5.033 1.00 0.00 C ATOM 40 CD2 TYR A 3 -0.472 6.807 3.886 1.00 0.00 C ATOM 41 CE1 TYR A 3 -1.744 8.026 6.009 1.00 0.00 C ATOM 42 CE2 TYR A 3 0.272 7.448 4.857 1.00 0.00 C ATOM 43 CZ TYR A 3 -0.368 8.055 5.917 1.00 0.00 C ATOM 44 OH TYR A 3 0.370 8.693 6.888 1.00 0.00 O ATOM 0 H TYR A 3 -4.725 5.404 1.736 1.00 0.00 H new ATOM 0 HA TYR A 3 -3.738 7.885 2.501 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -3.399 5.413 3.379 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -2.007 5.418 2.314 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -3.557 7.361 5.108 1.00 0.00 H new ATOM 0 HD2 TYR A 3 0.032 6.331 3.058 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -2.243 8.503 6.839 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.349 7.474 4.787 1.00 0.00 H new ATOM 0 HH TYR A 3 1.324 8.620 6.675 1.00 0.00 H new ATOM 54 N ASN A 4 -1.557 8.400 1.186 1.00 0.00 N ATOM 55 CA ASN A 4 -0.598 8.917 0.218 1.00 0.00 C ATOM 56 C ASN A 4 0.464 7.873 -0.091 1.00 0.00 C ATOM 57 O ASN A 4 1.571 7.911 0.446 1.00 0.00 O ATOM 58 CB ASN A 4 0.057 10.200 0.733 1.00 0.00 C ATOM 59 CG ASN A 4 -0.902 11.057 1.536 1.00 0.00 C ATOM 60 OD1 ASN A 4 -1.140 10.804 2.717 1.00 0.00 O ATOM 61 ND2 ASN A 4 -1.458 12.080 0.896 1.00 0.00 N ATOM 0 H ASN A 4 -1.477 8.804 2.119 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.137 9.150 -0.700 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.916 9.943 1.353 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.435 10.776 -0.112 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -2.111 12.693 1.384 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -1.232 12.253 -0.084 1.00 0.00 H new ATOM 68 N CYS A 5 0.108 6.941 -0.963 1.00 0.00 N ATOM 69 CA CYS A 5 1.010 5.873 -1.361 1.00 0.00 C ATOM 70 C CYS A 5 1.681 6.207 -2.688 1.00 0.00 C ATOM 71 O CYS A 5 2.879 6.488 -2.735 1.00 0.00 O ATOM 72 CB CYS A 5 0.242 4.558 -1.467 1.00 0.00 C ATOM 73 SG CYS A 5 -1.066 4.372 -0.216 1.00 0.00 S ATOM 0 H CYS A 5 -0.808 6.904 -1.411 1.00 0.00 H new ATOM 0 HA CYS A 5 1.787 5.768 -0.604 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.204 4.487 -2.459 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.944 3.729 -1.372 1.00 0.00 H new ATOM 78 N VAL A 6 0.896 6.186 -3.762 1.00 0.00 N ATOM 79 CA VAL A 6 1.403 6.503 -5.093 1.00 0.00 C ATOM 80 C VAL A 6 2.082 7.873 -5.113 1.00 0.00 C ATOM 81 O VAL A 6 2.777 8.217 -6.069 1.00 0.00 O ATOM 82 CB VAL A 6 0.275 6.469 -6.148 1.00 0.00 C ATOM 83 CG1 VAL A 6 -0.492 7.785 -6.173 1.00 0.00 C ATOM 84 CG2 VAL A 6 0.841 6.148 -7.523 1.00 0.00 C ATOM 0 H VAL A 6 -0.096 5.952 -3.736 1.00 0.00 H new ATOM 0 HA VAL A 6 2.139 5.740 -5.344 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.425 5.681 -5.871 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -1.280 7.733 -6.925 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.936 7.966 -5.194 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.190 8.599 -6.418 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.032 6.128 -8.254 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.566 6.911 -7.805 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.330 5.174 -7.497 1.00 0.00 H new ATOM 94 N SER A 7 1.861 8.648 -4.049 1.00 0.00 N ATOM 95 CA SER A 7 2.434 9.987 -3.921 1.00 0.00 C ATOM 96 C SER A 7 3.887 10.020 -4.386 1.00 0.00 C ATOM 97 O SER A 7 4.267 10.853 -5.210 1.00 0.00 O ATOM 98 CB SER A 7 2.342 10.461 -2.469 1.00 0.00 C ATOM 99 OG SER A 7 3.423 11.316 -2.140 1.00 0.00 O ATOM 0 H SER A 7 1.283 8.366 -3.257 1.00 0.00 H new ATOM 0 HA SER A 7 1.860 10.658 -4.560 1.00 0.00 H new ATOM 0 HB2 SER A 7 1.399 10.986 -2.314 1.00 0.00 H new ATOM 0 HB3 SER A 7 2.340 9.599 -1.802 1.00 0.00 H new ATOM 0 HG SER A 7 3.339 11.606 -1.208 1.00 0.00 H new ATOM 105 N SER A 8 4.695 9.108 -3.855 1.00 0.00 N ATOM 106 CA SER A 8 6.106 9.034 -4.218 1.00 0.00 C ATOM 107 C SER A 8 6.368 7.841 -5.130 1.00 0.00 C ATOM 108 O SER A 8 7.453 7.705 -5.696 1.00 0.00 O ATOM 109 CB SER A 8 6.973 8.930 -2.962 1.00 0.00 C ATOM 110 OG SER A 8 6.430 9.700 -1.903 1.00 0.00 O ATOM 0 H SER A 8 4.397 8.411 -3.173 1.00 0.00 H new ATOM 0 HA SER A 8 6.367 9.946 -4.756 1.00 0.00 H new ATOM 0 HB2 SER A 8 7.051 7.887 -2.655 1.00 0.00 H new ATOM 0 HB3 SER A 8 7.984 9.273 -3.184 1.00 0.00 H new ATOM 0 HG SER A 8 7.001 9.616 -1.111 1.00 0.00 H new ATOM 116 N GLY A 9 5.365 6.979 -5.268 1.00 0.00 N ATOM 117 CA GLY A 9 5.502 5.806 -6.111 1.00 0.00 C ATOM 118 C GLY A 9 5.184 4.523 -5.371 1.00 0.00 C ATOM 119 O GLY A 9 5.848 3.505 -5.565 1.00 0.00 O ATOM 0 H GLY A 9 4.458 7.073 -4.810 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.839 5.900 -6.971 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.520 5.757 -6.498 1.00 0.00 H new ATOM 123 N GLY A 10 4.165 4.574 -4.518 1.00 0.00 N ATOM 124 CA GLY A 10 3.774 3.402 -3.756 1.00 0.00 C ATOM 125 C GLY A 10 2.878 2.469 -4.547 1.00 0.00 C ATOM 126 O GLY A 10 2.413 2.817 -5.633 1.00 0.00 O ATOM 0 H GLY A 10 3.603 5.407 -4.341 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.667 2.863 -3.441 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.256 3.717 -2.850 1.00 0.00 H new ATOM 130 N GLN A 11 2.636 1.281 -4.001 1.00 0.00 N ATOM 131 CA GLN A 11 1.789 0.294 -4.662 1.00 0.00 C ATOM 132 C GLN A 11 0.958 -0.480 -3.645 1.00 0.00 C ATOM 133 O GLN A 11 1.345 -0.612 -2.484 1.00 0.00 O ATOM 134 CB GLN A 11 2.642 -0.675 -5.483 1.00 0.00 C ATOM 135 CG GLN A 11 1.886 -1.328 -6.629 1.00 0.00 C ATOM 136 CD GLN A 11 2.640 -1.255 -7.943 1.00 0.00 C ATOM 137 OE1 GLN A 11 3.476 -0.374 -8.144 1.00 0.00 O ATOM 138 NE2 GLN A 11 2.347 -2.184 -8.846 1.00 0.00 N ATOM 0 H GLN A 11 3.014 0.979 -3.103 1.00 0.00 H new ATOM 0 HA GLN A 11 1.111 0.825 -5.330 1.00 0.00 H new ATOM 0 HB2 GLN A 11 3.502 -0.139 -5.884 1.00 0.00 H new ATOM 0 HB3 GLN A 11 3.030 -1.452 -4.825 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.692 -2.372 -6.383 1.00 0.00 H new ATOM 0 HG3 GLN A 11 0.917 -0.842 -6.743 1.00 0.00 H new ATOM 0 HE21 GLN A 11 1.647 -2.896 -8.637 1.00 0.00 H new ATOM 0 HE22 GLN A 11 2.822 -2.186 -9.749 1.00 0.00 H new ATOM 147 N CYS A 12 -0.186 -0.989 -4.090 1.00 0.00 N ATOM 148 CA CYS A 12 -1.076 -1.751 -3.222 1.00 0.00 C ATOM 149 C CYS A 12 -1.086 -3.226 -3.611 1.00 0.00 C ATOM 150 O CYS A 12 -1.133 -3.566 -4.794 1.00 0.00 O ATOM 151 CB CYS A 12 -2.495 -1.181 -3.289 1.00 0.00 C ATOM 152 SG CYS A 12 -2.560 0.622 -3.556 1.00 0.00 S ATOM 0 H CYS A 12 -0.519 -0.887 -5.049 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.706 -1.669 -2.200 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.037 -1.677 -4.095 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.015 -1.419 -2.361 1.00 0.00 H new ATOM 157 N LEU A 13 -1.042 -4.099 -2.608 1.00 0.00 N ATOM 158 CA LEU A 13 -1.046 -5.539 -2.843 1.00 0.00 C ATOM 159 C LEU A 13 -1.977 -6.247 -1.864 1.00 0.00 C ATOM 160 O LEU A 13 -2.204 -5.768 -0.754 1.00 0.00 O ATOM 161 CB LEU A 13 0.371 -6.101 -2.716 1.00 0.00 C ATOM 162 CG LEU A 13 1.159 -6.173 -4.026 1.00 0.00 C ATOM 163 CD1 LEU A 13 2.053 -4.953 -4.179 1.00 0.00 C ATOM 164 CD2 LEU A 13 1.982 -7.451 -4.083 1.00 0.00 C ATOM 0 H LEU A 13 -1.003 -3.833 -1.624 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.410 -5.716 -3.855 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.927 -5.486 -2.008 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.311 -7.103 -2.290 1.00 0.00 H new ATOM 0 HG LEU A 13 0.450 -6.184 -4.854 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.605 -5.022 -5.116 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.440 -4.051 -4.184 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.755 -4.910 -3.346 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.536 -7.486 -5.021 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.682 -7.471 -3.248 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.319 -8.314 -4.021 1.00 0.00 H new ATOM 176 N TYR A 14 -2.516 -7.387 -2.285 1.00 0.00 N ATOM 177 CA TYR A 14 -3.427 -8.159 -1.446 1.00 0.00 C ATOM 178 C TYR A 14 -2.671 -8.907 -0.353 1.00 0.00 C ATOM 179 O TYR A 14 -3.270 -9.398 0.604 1.00 0.00 O ATOM 180 CB TYR A 14 -4.222 -9.148 -2.299 1.00 0.00 C ATOM 181 CG TYR A 14 -5.316 -8.498 -3.114 1.00 0.00 C ATOM 182 CD1 TYR A 14 -6.546 -8.193 -2.543 1.00 0.00 C ATOM 183 CD2 TYR A 14 -5.120 -8.186 -4.454 1.00 0.00 C ATOM 184 CE1 TYR A 14 -7.548 -7.597 -3.284 1.00 0.00 C ATOM 185 CE2 TYR A 14 -6.117 -7.590 -5.201 1.00 0.00 C ATOM 186 CZ TYR A 14 -7.329 -7.297 -4.612 1.00 0.00 C ATOM 187 OH TYR A 14 -8.324 -6.702 -5.353 1.00 0.00 O ATOM 0 H TYR A 14 -2.338 -7.797 -3.202 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.115 -7.461 -0.969 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -3.539 -9.667 -2.971 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.664 -9.903 -1.649 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -6.721 -8.426 -1.503 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.172 -8.413 -4.919 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -8.498 -7.367 -2.825 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -5.948 -7.355 -6.241 1.00 0.00 H new ATOM 0 HH TYR A 14 -8.007 -6.557 -6.269 1.00 0.00 H new ATOM 197 N SER A 15 -1.353 -8.993 -0.500 1.00 0.00 N ATOM 198 CA SER A 15 -0.520 -9.685 0.477 1.00 0.00 C ATOM 199 C SER A 15 0.519 -8.742 1.074 1.00 0.00 C ATOM 200 O SER A 15 0.701 -7.622 0.596 1.00 0.00 O ATOM 201 CB SER A 15 0.175 -10.882 -0.172 1.00 0.00 C ATOM 202 OG SER A 15 0.521 -10.604 -1.518 1.00 0.00 O ATOM 0 H SER A 15 -0.839 -8.593 -1.285 1.00 0.00 H new ATOM 0 HA SER A 15 -1.166 -10.039 1.281 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.072 -11.135 0.392 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.481 -11.752 -0.134 1.00 0.00 H new ATOM 0 HG SER A 15 0.965 -11.385 -1.909 1.00 0.00 H new ATOM 208 N ALA A 16 1.196 -9.205 2.122 1.00 0.00 N ATOM 209 CA ALA A 16 2.219 -8.409 2.789 1.00 0.00 C ATOM 210 C ALA A 16 3.232 -7.869 1.789 1.00 0.00 C ATOM 211 O ALA A 16 3.549 -8.523 0.795 1.00 0.00 O ATOM 212 CB ALA A 16 2.917 -9.237 3.857 1.00 0.00 C ATOM 0 H ALA A 16 1.053 -10.130 2.527 1.00 0.00 H new ATOM 0 HA ALA A 16 1.731 -7.559 3.265 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.679 -8.631 4.347 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.187 -9.569 4.595 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.387 -10.105 3.395 1.00 0.00 H new ATOM 218 N CYS A 17 3.727 -6.666 2.061 1.00 0.00 N ATOM 219 CA CYS A 17 4.701 -6.012 1.193 1.00 0.00 C ATOM 220 C CYS A 17 5.812 -6.972 0.767 1.00 0.00 C ATOM 221 O CYS A 17 6.256 -7.809 1.553 1.00 0.00 O ATOM 222 CB CYS A 17 5.303 -4.801 1.901 1.00 0.00 C ATOM 223 SG CYS A 17 5.657 -3.405 0.791 1.00 0.00 S ATOM 0 H CYS A 17 3.467 -6.120 2.883 1.00 0.00 H new ATOM 0 HA CYS A 17 4.178 -5.686 0.294 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.617 -4.469 2.680 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.226 -5.103 2.396 1.00 0.00 H new ATOM 228 N PRO A 18 6.272 -6.865 -0.495 1.00 0.00 N ATOM 229 CA PRO A 18 7.321 -7.718 -1.034 1.00 0.00 C ATOM 230 C PRO A 18 8.722 -7.135 -0.845 1.00 0.00 C ATOM 231 O PRO A 18 9.481 -7.596 0.008 1.00 0.00 O ATOM 232 CB PRO A 18 6.961 -7.794 -2.519 1.00 0.00 C ATOM 233 CG PRO A 18 6.185 -6.544 -2.820 1.00 0.00 C ATOM 234 CD PRO A 18 5.800 -5.908 -1.505 1.00 0.00 C ATOM 0 HA PRO A 18 7.363 -8.685 -0.532 1.00 0.00 H new ATOM 0 HB2 PRO A 18 7.858 -7.855 -3.136 1.00 0.00 H new ATOM 0 HB3 PRO A 18 6.367 -8.683 -2.732 1.00 0.00 H new ATOM 0 HG2 PRO A 18 6.786 -5.856 -3.415 1.00 0.00 H new ATOM 0 HG3 PRO A 18 5.296 -6.779 -3.405 1.00 0.00 H new ATOM 0 HD2 PRO A 18 6.270 -4.932 -1.381 1.00 0.00 H new ATOM 0 HD3 PRO A 18 4.723 -5.754 -1.436 1.00 0.00 H new ATOM 242 N ILE A 19 9.063 -6.130 -1.653 1.00 0.00 N ATOM 243 CA ILE A 19 10.376 -5.493 -1.582 1.00 0.00 C ATOM 244 C ILE A 19 10.678 -4.959 -0.175 1.00 0.00 C ATOM 245 O ILE A 19 9.900 -5.162 0.758 1.00 0.00 O ATOM 246 CB ILE A 19 10.504 -4.366 -2.629 1.00 0.00 C ATOM 247 CG1 ILE A 19 11.961 -4.203 -3.070 1.00 0.00 C ATOM 248 CG2 ILE A 19 9.954 -3.050 -2.101 1.00 0.00 C ATOM 249 CD1 ILE A 19 12.111 -3.750 -4.506 1.00 0.00 C ATOM 0 H ILE A 19 8.446 -5.740 -2.365 1.00 0.00 H new ATOM 0 HA ILE A 19 11.116 -6.261 -1.809 1.00 0.00 H new ATOM 0 HB ILE A 19 9.908 -4.650 -3.496 1.00 0.00 H new ATOM 0 HG12 ILE A 19 12.451 -3.481 -2.417 1.00 0.00 H new ATOM 0 HG13 ILE A 19 12.480 -5.153 -2.941 1.00 0.00 H new ATOM 0 HG21 ILE A 19 10.060 -2.279 -2.864 1.00 0.00 H new ATOM 0 HG22 ILE A 19 8.900 -3.170 -1.851 1.00 0.00 H new ATOM 0 HG23 ILE A 19 10.507 -2.756 -1.209 1.00 0.00 H new ATOM 0 HD11 ILE A 19 13.169 -3.656 -4.749 1.00 0.00 H new ATOM 0 HD12 ILE A 19 11.650 -4.483 -5.169 1.00 0.00 H new ATOM 0 HD13 ILE A 19 11.622 -2.785 -4.636 1.00 0.00 H new ATOM 261 N PHE A 20 11.823 -4.296 -0.028 1.00 0.00 N ATOM 262 CA PHE A 20 12.247 -3.755 1.263 1.00 0.00 C ATOM 263 C PHE A 20 11.468 -2.497 1.659 1.00 0.00 C ATOM 264 O PHE A 20 12.008 -1.620 2.334 1.00 0.00 O ATOM 265 CB PHE A 20 13.746 -3.443 1.232 1.00 0.00 C ATOM 266 CG PHE A 20 14.191 -2.756 -0.030 1.00 0.00 C ATOM 267 CD1 PHE A 20 13.808 -1.450 -0.296 1.00 0.00 C ATOM 268 CD2 PHE A 20 14.989 -3.416 -0.950 1.00 0.00 C ATOM 269 CE1 PHE A 20 14.213 -0.817 -1.455 1.00 0.00 C ATOM 270 CE2 PHE A 20 15.397 -2.788 -2.111 1.00 0.00 C ATOM 271 CZ PHE A 20 15.008 -1.487 -2.364 1.00 0.00 C ATOM 0 H PHE A 20 12.477 -4.120 -0.791 1.00 0.00 H new ATOM 0 HA PHE A 20 12.037 -4.518 2.013 1.00 0.00 H new ATOM 0 HB2 PHE A 20 13.996 -2.813 2.086 1.00 0.00 H new ATOM 0 HB3 PHE A 20 14.305 -4.372 1.347 1.00 0.00 H new ATOM 0 HD1 PHE A 20 13.186 -0.922 0.411 1.00 0.00 H new ATOM 0 HD2 PHE A 20 15.296 -4.433 -0.757 1.00 0.00 H new ATOM 0 HE1 PHE A 20 13.908 0.201 -1.650 1.00 0.00 H new ATOM 0 HE2 PHE A 20 16.019 -3.314 -2.820 1.00 0.00 H new ATOM 0 HZ PHE A 20 15.325 -0.994 -3.271 1.00 0.00 H new ATOM 281 N THR A 21 10.202 -2.411 1.258 1.00 0.00 N ATOM 282 CA THR A 21 9.378 -1.256 1.602 1.00 0.00 C ATOM 283 C THR A 21 8.874 -1.369 3.038 1.00 0.00 C ATOM 284 O THR A 21 9.520 -2.003 3.873 1.00 0.00 O ATOM 285 CB THR A 21 8.179 -1.106 0.649 1.00 0.00 C ATOM 286 OG1 THR A 21 8.038 -2.282 -0.151 1.00 0.00 O ATOM 287 CG2 THR A 21 8.358 0.106 -0.251 1.00 0.00 C ATOM 0 H THR A 21 9.728 -3.121 0.699 1.00 0.00 H new ATOM 0 HA THR A 21 10.006 -0.371 1.503 1.00 0.00 H new ATOM 0 HB THR A 21 7.280 -0.967 1.249 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.482 -2.935 0.323 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.500 0.194 -0.917 1.00 0.00 H new ATOM 0 HG22 THR A 21 8.437 1.005 0.361 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.266 -0.011 -0.843 1.00 0.00 H new ATOM 295 N LYS A 22 7.727 -0.757 3.333 1.00 0.00 N ATOM 296 CA LYS A 22 7.177 -0.815 4.684 1.00 0.00 C ATOM 297 C LYS A 22 5.717 -0.374 4.717 1.00 0.00 C ATOM 298 O LYS A 22 5.423 0.814 4.838 1.00 0.00 O ATOM 299 CB LYS A 22 8.014 0.055 5.629 1.00 0.00 C ATOM 300 CG LYS A 22 7.366 0.291 6.984 1.00 0.00 C ATOM 301 CD LYS A 22 8.253 1.136 7.884 1.00 0.00 C ATOM 302 CE LYS A 22 7.451 1.798 8.992 1.00 0.00 C ATOM 303 NZ LYS A 22 7.557 1.052 10.275 1.00 0.00 N ATOM 0 H LYS A 22 7.169 -0.224 2.666 1.00 0.00 H new ATOM 0 HA LYS A 22 7.217 -1.852 5.017 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.985 -0.418 5.779 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.199 1.018 5.153 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.405 0.787 6.848 1.00 0.00 H new ATOM 0 HG3 LYS A 22 7.165 -0.667 7.464 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.032 0.510 8.321 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.754 1.900 7.290 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.804 2.819 9.136 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.404 1.862 8.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.996 1.536 11.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.196 0.085 10.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.553 1.013 10.573 1.00 0.00 H new ATOM 317 N ILE A 23 4.809 -1.342 4.625 1.00 0.00 N ATOM 318 CA ILE A 23 3.377 -1.060 4.660 1.00 0.00 C ATOM 319 C ILE A 23 3.038 -0.151 5.838 1.00 0.00 C ATOM 320 O ILE A 23 3.474 -0.394 6.964 1.00 0.00 O ATOM 321 CB ILE A 23 2.551 -2.365 4.759 1.00 0.00 C ATOM 322 CG1 ILE A 23 1.220 -2.118 5.484 1.00 0.00 C ATOM 323 CG2 ILE A 23 3.355 -3.454 5.460 1.00 0.00 C ATOM 324 CD1 ILE A 23 0.434 -3.378 5.782 1.00 0.00 C ATOM 0 H ILE A 23 5.040 -2.330 4.525 1.00 0.00 H new ATOM 0 HA ILE A 23 3.119 -0.555 3.729 1.00 0.00 H new ATOM 0 HB ILE A 23 2.324 -2.703 3.748 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.420 -1.598 6.421 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.605 -1.455 4.876 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.759 -4.364 5.521 1.00 0.00 H new ATOM 0 HG22 ILE A 23 4.266 -3.654 4.896 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.616 -3.123 6.465 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -0.492 -3.117 6.295 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.200 -3.890 4.849 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.027 -4.035 6.418 1.00 0.00 H new ATOM 336 N GLN A 24 2.269 0.900 5.573 1.00 0.00 N ATOM 337 CA GLN A 24 1.893 1.842 6.621 1.00 0.00 C ATOM 338 C GLN A 24 0.377 1.925 6.789 1.00 0.00 C ATOM 339 O GLN A 24 -0.121 2.683 7.622 1.00 0.00 O ATOM 340 CB GLN A 24 2.484 3.223 6.317 1.00 0.00 C ATOM 341 CG GLN A 24 1.573 4.138 5.510 1.00 0.00 C ATOM 342 CD GLN A 24 1.084 3.501 4.224 1.00 0.00 C ATOM 343 OE1 GLN A 24 -0.066 3.072 4.128 1.00 0.00 O ATOM 344 NE2 GLN A 24 1.957 3.439 3.227 1.00 0.00 N ATOM 0 H GLN A 24 1.896 1.120 4.649 1.00 0.00 H new ATOM 0 HA GLN A 24 2.301 1.480 7.565 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.729 3.714 7.259 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.420 3.092 5.773 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.714 4.417 6.120 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.108 5.058 5.273 1.00 0.00 H new ATOM 0 HE21 GLN A 24 2.900 3.807 3.351 1.00 0.00 H new ATOM 0 HE22 GLN A 24 1.685 3.023 2.336 1.00 0.00 H new ATOM 353 N GLY A 25 -0.354 1.145 5.998 1.00 0.00 N ATOM 354 CA GLY A 25 -1.802 1.158 6.088 1.00 0.00 C ATOM 355 C GLY A 25 -2.465 0.271 5.053 1.00 0.00 C ATOM 356 O GLY A 25 -1.937 -0.783 4.698 1.00 0.00 O ATOM 0 H GLY A 25 0.029 0.507 5.300 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.102 0.832 7.084 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.160 2.180 5.966 1.00 0.00 H new ATOM 360 N THR A 26 -3.629 0.699 4.574 1.00 0.00 N ATOM 361 CA THR A 26 -4.373 -0.062 3.578 1.00 0.00 C ATOM 362 C THR A 26 -4.722 0.799 2.371 1.00 0.00 C ATOM 363 O THR A 26 -4.906 2.010 2.487 1.00 0.00 O ATOM 364 CB THR A 26 -5.670 -0.643 4.172 1.00 0.00 C ATOM 365 OG1 THR A 26 -6.227 0.272 5.123 1.00 0.00 O ATOM 366 CG2 THR A 26 -5.404 -1.981 4.845 1.00 0.00 C ATOM 0 H THR A 26 -4.077 1.569 4.860 1.00 0.00 H new ATOM 0 HA THR A 26 -3.727 -0.880 3.259 1.00 0.00 H new ATOM 0 HB THR A 26 -6.379 -0.797 3.358 1.00 0.00 H new ATOM 0 HG1 THR A 26 -7.052 -0.104 5.494 1.00 0.00 H new ATOM 0 HG21 THR A 26 -6.334 -2.372 5.257 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.007 -2.684 4.113 1.00 0.00 H new ATOM 0 HG23 THR A 26 -4.679 -1.847 5.648 1.00 0.00 H new ATOM 374 N CYS A 27 -4.804 0.158 1.212 1.00 0.00 N ATOM 375 CA CYS A 27 -5.124 0.850 -0.031 1.00 0.00 C ATOM 376 C CYS A 27 -6.632 0.886 -0.269 1.00 0.00 C ATOM 377 O CYS A 27 -7.302 1.860 0.078 1.00 0.00 O ATOM 378 CB CYS A 27 -4.426 0.164 -1.206 1.00 0.00 C ATOM 379 SG CYS A 27 -4.321 1.182 -2.712 1.00 0.00 S ATOM 0 H CYS A 27 -4.653 -0.845 1.106 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.768 1.877 0.051 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.418 -0.118 -0.901 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.957 -0.758 -1.441 1.00 0.00 H new ATOM 384 N TYR A 28 -7.155 -0.179 -0.872 1.00 0.00 N ATOM 385 CA TYR A 28 -8.581 -0.280 -1.171 1.00 0.00 C ATOM 386 C TYR A 28 -9.427 -0.238 0.103 1.00 0.00 C ATOM 387 O TYR A 28 -8.986 0.257 1.140 1.00 0.00 O ATOM 388 CB TYR A 28 -8.865 -1.565 -1.955 1.00 0.00 C ATOM 389 CG TYR A 28 -7.919 -1.793 -3.114 1.00 0.00 C ATOM 390 CD1 TYR A 28 -7.539 -0.745 -3.942 1.00 0.00 C ATOM 391 CD2 TYR A 28 -7.405 -3.057 -3.377 1.00 0.00 C ATOM 392 CE1 TYR A 28 -6.674 -0.949 -5.000 1.00 0.00 C ATOM 393 CE2 TYR A 28 -6.539 -3.269 -4.433 1.00 0.00 C ATOM 394 CZ TYR A 28 -6.177 -2.212 -5.241 1.00 0.00 C ATOM 395 OH TYR A 28 -5.314 -2.418 -6.293 1.00 0.00 O ATOM 0 H TYR A 28 -6.608 -0.989 -1.165 1.00 0.00 H new ATOM 0 HA TYR A 28 -8.857 0.581 -1.780 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -8.805 -2.415 -1.276 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -9.887 -1.531 -2.333 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -7.926 0.246 -3.756 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -7.687 -3.887 -2.746 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -6.389 -0.123 -5.635 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -6.148 -4.257 -4.624 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.056 -3.363 -6.324 1.00 0.00 H new ATOM 405 N ARG A 29 -10.650 -0.759 0.010 1.00 0.00 N ATOM 406 CA ARG A 29 -11.569 -0.782 1.144 1.00 0.00 C ATOM 407 C ARG A 29 -10.888 -1.317 2.400 1.00 0.00 C ATOM 408 O ARG A 29 -11.128 -0.826 3.503 1.00 0.00 O ATOM 409 CB ARG A 29 -12.794 -1.636 0.813 1.00 0.00 C ATOM 410 CG ARG A 29 -13.668 -1.047 -0.283 1.00 0.00 C ATOM 411 CD ARG A 29 -14.788 -1.997 -0.673 1.00 0.00 C ATOM 412 NE ARG A 29 -15.540 -1.513 -1.828 1.00 0.00 N ATOM 413 CZ ARG A 29 -16.802 -1.848 -2.080 1.00 0.00 C ATOM 414 NH1 ARG A 29 -17.452 -2.666 -1.263 1.00 0.00 N ATOM 415 NH2 ARG A 29 -17.417 -1.363 -3.151 1.00 0.00 N ATOM 0 H ARG A 29 -11.027 -1.172 -0.843 1.00 0.00 H new ATOM 0 HA ARG A 29 -11.885 0.243 1.339 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -12.463 -2.629 0.508 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -13.393 -1.763 1.715 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -14.093 -0.102 0.057 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -13.057 -0.825 -1.158 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -14.369 -2.978 -0.898 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -15.465 -2.126 0.172 1.00 0.00 H new ATOM 0 HE ARG A 29 -15.071 -0.882 -2.478 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -16.984 -3.041 -0.438 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -18.420 -2.920 -1.460 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -16.922 -0.733 -3.782 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -18.385 -1.620 -3.344 1.00 0.00 H new ATOM 429 N GLY A 30 -10.038 -2.322 2.225 1.00 0.00 N ATOM 430 CA GLY A 30 -9.335 -2.904 3.354 1.00 0.00 C ATOM 431 C GLY A 30 -8.860 -4.318 3.081 1.00 0.00 C ATOM 432 O GLY A 30 -8.540 -5.061 4.009 1.00 0.00 O ATOM 0 H GLY A 30 -9.823 -2.745 1.322 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -8.478 -2.279 3.605 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -9.992 -2.907 4.224 1.00 0.00 H new ATOM 436 N LYS A 31 -8.813 -4.689 1.806 1.00 0.00 N ATOM 437 CA LYS A 31 -8.371 -6.022 1.414 1.00 0.00 C ATOM 438 C LYS A 31 -6.891 -6.016 1.047 1.00 0.00 C ATOM 439 O LYS A 31 -6.201 -7.026 1.188 1.00 0.00 O ATOM 440 CB LYS A 31 -9.198 -6.531 0.232 1.00 0.00 C ATOM 441 CG LYS A 31 -10.534 -7.133 0.636 1.00 0.00 C ATOM 442 CD LYS A 31 -10.960 -8.235 -0.320 1.00 0.00 C ATOM 443 CE LYS A 31 -11.263 -9.529 0.419 1.00 0.00 C ATOM 444 NZ LYS A 31 -12.037 -10.481 -0.425 1.00 0.00 N ATOM 0 H LYS A 31 -9.076 -4.085 1.027 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.516 -6.690 2.263 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.375 -5.706 -0.458 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -8.620 -7.281 -0.308 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -10.463 -7.534 1.647 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -11.295 -6.353 0.656 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -11.843 -7.916 -0.874 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -10.171 -8.409 -1.051 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -10.329 -9.997 0.731 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -11.826 -9.306 1.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -12.224 -11.350 0.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -12.940 -10.045 -0.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -11.489 -10.714 -1.278 1.00 0.00 H new ATOM 458 N ALA A 32 -6.409 -4.869 0.576 1.00 0.00 N ATOM 459 CA ALA A 32 -5.011 -4.727 0.187 1.00 0.00 C ATOM 460 C ALA A 32 -4.311 -3.678 1.038 1.00 0.00 C ATOM 461 O ALA A 32 -4.931 -2.719 1.498 1.00 0.00 O ATOM 462 CB ALA A 32 -4.908 -4.368 -1.287 1.00 0.00 C ATOM 0 H ALA A 32 -6.968 -4.024 0.455 1.00 0.00 H new ATOM 0 HA ALA A 32 -4.514 -5.683 0.352 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -3.859 -4.265 -1.564 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.366 -5.155 -1.886 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.425 -3.426 -1.469 1.00 0.00 H new ATOM 468 N LYS A 33 -3.015 -3.870 1.244 1.00 0.00 N ATOM 469 CA LYS A 33 -2.218 -2.947 2.039 1.00 0.00 C ATOM 470 C LYS A 33 -1.476 -1.961 1.145 1.00 0.00 C ATOM 471 O LYS A 33 -1.053 -2.305 0.041 1.00 0.00 O ATOM 472 CB LYS A 33 -1.220 -3.722 2.899 1.00 0.00 C ATOM 473 CG LYS A 33 -0.369 -4.702 2.108 1.00 0.00 C ATOM 474 CD LYS A 33 1.116 -4.437 2.301 1.00 0.00 C ATOM 475 CE LYS A 33 1.554 -3.166 1.591 1.00 0.00 C ATOM 476 NZ LYS A 33 1.617 -3.346 0.115 1.00 0.00 N ATOM 0 H LYS A 33 -2.492 -4.661 0.869 1.00 0.00 H new ATOM 0 HA LYS A 33 -2.891 -2.386 2.687 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.566 -3.015 3.409 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -1.764 -4.266 3.671 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -0.601 -5.720 2.420 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -0.618 -4.629 1.049 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.336 -4.354 3.365 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.690 -5.283 1.922 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.860 -2.360 1.829 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.533 -2.863 1.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.235 -2.500 -0.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.606 -3.486 -0.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.055 -4.177 -0.158 1.00 0.00 H new ATOM 490 N CYS A 34 -1.323 -0.735 1.631 1.00 0.00 N ATOM 491 CA CYS A 34 -0.630 0.303 0.878 1.00 0.00 C ATOM 492 C CYS A 34 0.824 0.427 1.330 1.00 0.00 C ATOM 493 O CYS A 34 1.106 0.706 2.498 1.00 0.00 O ATOM 494 CB CYS A 34 -1.358 1.641 1.030 1.00 0.00 C ATOM 495 SG CYS A 34 -0.263 3.090 1.129 1.00 0.00 S ATOM 0 H CYS A 34 -1.669 -0.436 2.543 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.631 0.022 -0.175 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.034 1.770 0.185 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.974 1.605 1.929 1.00 0.00 H new ATOM 500 N CYS A 35 1.741 0.207 0.392 1.00 0.00 N ATOM 501 CA CYS A 35 3.170 0.281 0.675 1.00 0.00 C ATOM 502 C CYS A 35 3.822 1.428 -0.078 1.00 0.00 C ATOM 503 O CYS A 35 3.279 1.938 -1.058 1.00 0.00 O ATOM 504 CB CYS A 35 3.852 -1.032 0.294 1.00 0.00 C ATOM 505 SG CYS A 35 4.728 -1.837 1.671 1.00 0.00 S ATOM 0 H CYS A 35 1.517 -0.025 -0.576 1.00 0.00 H new ATOM 0 HA CYS A 35 3.289 0.458 1.744 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.102 -1.719 -0.097 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.561 -0.841 -0.512 1.00 0.00 H new ATOM 510 N LYS A 36 4.994 1.825 0.395 1.00 0.00 N ATOM 511 CA LYS A 36 5.742 2.916 -0.222 1.00 0.00 C ATOM 512 C LYS A 36 6.390 2.465 -1.527 1.00 0.00 C ATOM 513 O LYS A 36 7.241 3.212 -2.054 1.00 0.00 O ATOM 514 CB LYS A 36 6.810 3.435 0.743 1.00 0.00 C ATOM 515 CG LYS A 36 6.368 4.647 1.553 1.00 0.00 C ATOM 516 CD LYS A 36 5.055 4.395 2.284 1.00 0.00 C ATOM 517 CE LYS A 36 5.167 3.233 3.260 1.00 0.00 C ATOM 518 NZ LYS A 36 4.238 2.122 2.909 1.00 0.00 N ATOM 519 OXT LYS A 36 6.041 1.368 -2.013 1.00 0.00 O ATOM 0 H LYS A 36 5.451 1.408 1.206 1.00 0.00 H new ATOM 0 HA LYS A 36 5.043 3.722 -0.448 1.00 0.00 H new ATOM 0 HB2 LYS A 36 7.088 2.634 1.428 1.00 0.00 H new ATOM 0 HB3 LYS A 36 7.704 3.695 0.176 1.00 0.00 H new ATOM 0 HG2 LYS A 36 7.143 4.902 2.276 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.255 5.505 0.890 1.00 0.00 H new ATOM 0 HD2 LYS A 36 4.760 5.295 2.823 1.00 0.00 H new ATOM 0 HD3 LYS A 36 4.269 4.186 1.558 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.192 2.861 3.266 1.00 0.00 H new ATOM 0 HE3 LYS A 36 4.949 3.584 4.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.626 1.911 3.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 3.651 2.403 2.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.788 1.275 2.661 1.00 0.00 H new