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 Set 1.1: A 24 GLN : amide:sc= -3.04 K(o=-5,f=-6.8!) USER MOD Set 1.2: A 36 LYS NZ :NH3+ 161:sc= -1.92 (180deg=-2.08!) USER MOD Set 2.1: A 4 ASN : amide:sc=-0.00156 X(o=-0.0016,f=-0.11) USER MOD Set 2.2: A 7 SER OG : rot -130:sc= 0 USER MOD Single : A 2 HIS : no HE2:sc= -0.542 K(o=-0.54,f=-2.5!) USER MOD Single : A 3 TYR OH : 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= 0.0155 USER MOD Single : A 21 THR OG1 : rot 114:sc= -0.833! 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+ -122:sc= -1.91 (180deg=-6.35!) USER MOD ----------------------------------------------------------------- ATOM 15 N HIS A 2 -7.322 6.205 0.790 1.00 0.00 N ATOM 16 CA HIS A 2 -6.063 5.822 0.162 1.00 0.00 C ATOM 17 C HIS A 2 -4.905 6.648 0.718 1.00 0.00 C ATOM 18 O HIS A 2 -4.791 7.844 0.446 1.00 0.00 O ATOM 19 CB HIS A 2 -6.162 5.991 -1.361 1.00 0.00 C ATOM 20 CG HIS A 2 -4.851 6.262 -2.038 1.00 0.00 C ATOM 21 ND1 HIS A 2 -4.430 7.531 -2.375 1.00 0.00 N ATOM 22 CD2 HIS A 2 -3.867 5.422 -2.440 1.00 0.00 C ATOM 23 CE1 HIS A 2 -3.245 7.461 -2.954 1.00 0.00 C ATOM 24 NE2 HIS A 2 -2.882 6.194 -3.006 1.00 0.00 N ATOM 0 HA HIS A 2 -5.868 4.774 0.388 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -6.598 5.088 -1.788 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -6.847 6.810 -1.580 1.00 0.00 H new ATOM 0 HD1 HIS A 2 -4.952 8.390 -2.204 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -3.859 4.347 -2.335 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -2.671 8.298 -3.322 1.00 0.00 H new ATOM 33 N TYR A 3 -4.046 5.997 1.499 1.00 0.00 N ATOM 34 CA TYR A 3 -2.893 6.660 2.092 1.00 0.00 C ATOM 35 C TYR A 3 -1.963 7.194 1.009 1.00 0.00 C ATOM 36 O TYR A 3 -2.101 6.847 -0.164 1.00 0.00 O ATOM 37 CB TYR A 3 -2.136 5.681 2.990 1.00 0.00 C ATOM 38 CG TYR A 3 -1.339 6.353 4.081 1.00 0.00 C ATOM 39 CD1 TYR A 3 -1.963 6.842 5.220 1.00 0.00 C ATOM 40 CD2 TYR A 3 0.037 6.497 3.973 1.00 0.00 C ATOM 41 CE1 TYR A 3 -1.238 7.456 6.222 1.00 0.00 C ATOM 42 CE2 TYR A 3 0.771 7.110 4.970 1.00 0.00 C ATOM 43 CZ TYR A 3 0.129 7.588 6.093 1.00 0.00 C ATOM 44 OH TYR A 3 0.856 8.198 7.090 1.00 0.00 O ATOM 0 H TYR A 3 -4.129 5.008 1.735 1.00 0.00 H new ATOM 0 HA TYR A 3 -3.246 7.500 2.690 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -2.849 4.992 3.444 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.463 5.084 2.375 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -3.033 6.741 5.324 1.00 0.00 H new ATOM 0 HD2 TYR A 3 0.543 6.124 3.095 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -1.739 7.831 7.102 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.841 7.214 4.871 1.00 0.00 H new ATOM 0 HH TYR A 3 1.804 8.209 6.843 1.00 0.00 H new ATOM 54 N ASN A 4 -1.015 8.036 1.406 1.00 0.00 N ATOM 55 CA ASN A 4 -0.065 8.608 0.460 1.00 0.00 C ATOM 56 C ASN A 4 1.012 7.595 0.101 1.00 0.00 C ATOM 57 O ASN A 4 2.140 7.662 0.590 1.00 0.00 O ATOM 58 CB ASN A 4 0.568 9.876 1.033 1.00 0.00 C ATOM 59 CG ASN A 4 0.136 11.126 0.291 1.00 0.00 C ATOM 60 OD1 ASN A 4 -1.043 11.305 -0.014 1.00 0.00 O ATOM 61 ND2 ASN A 4 1.092 11.999 -0.004 1.00 0.00 N ATOM 0 H ASN A 4 -0.884 8.336 2.372 1.00 0.00 H new ATOM 0 HA ASN A 4 -0.607 8.872 -0.448 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.298 9.970 2.085 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.654 9.788 0.989 1.00 0.00 H new ATOM 0 HD21 ASN A 4 0.862 12.858 -0.503 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.057 11.810 0.268 1.00 0.00 H new ATOM 68 N CYS A 5 0.644 6.659 -0.762 1.00 0.00 N ATOM 69 CA CYS A 5 1.556 5.616 -1.210 1.00 0.00 C ATOM 70 C CYS A 5 2.051 5.910 -2.622 1.00 0.00 C ATOM 71 O CYS A 5 3.182 6.355 -2.814 1.00 0.00 O ATOM 72 CB CYS A 5 0.855 4.260 -1.170 1.00 0.00 C ATOM 73 SG CYS A 5 -0.525 4.173 0.015 1.00 0.00 S ATOM 0 H CYS A 5 -0.289 6.601 -1.169 1.00 0.00 H new ATOM 0 HA CYS A 5 2.416 5.592 -0.541 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.480 4.027 -2.167 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.586 3.492 -0.917 1.00 0.00 H new ATOM 78 N VAL A 6 1.188 5.664 -3.607 1.00 0.00 N ATOM 79 CA VAL A 6 1.523 5.907 -5.006 1.00 0.00 C ATOM 80 C VAL A 6 1.998 7.344 -5.217 1.00 0.00 C ATOM 81 O VAL A 6 2.621 7.661 -6.230 1.00 0.00 O ATOM 82 CB VAL A 6 0.319 5.626 -5.928 1.00 0.00 C ATOM 83 CG1 VAL A 6 -0.768 6.674 -5.735 1.00 0.00 C ATOM 84 CG2 VAL A 6 0.761 5.566 -7.383 1.00 0.00 C ATOM 0 H VAL A 6 0.249 5.295 -3.459 1.00 0.00 H new ATOM 0 HA VAL A 6 2.332 5.223 -5.264 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.098 4.656 -5.658 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -1.607 6.454 -6.396 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.108 6.659 -4.700 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -0.369 7.660 -5.971 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.103 5.367 -8.018 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.208 6.519 -7.667 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.494 4.769 -7.508 1.00 0.00 H new ATOM 94 N SER A 7 1.690 8.205 -4.249 1.00 0.00 N ATOM 95 CA SER A 7 2.074 9.614 -4.309 1.00 0.00 C ATOM 96 C SER A 7 3.526 9.781 -4.746 1.00 0.00 C ATOM 97 O SER A 7 3.809 10.432 -5.752 1.00 0.00 O ATOM 98 CB SER A 7 1.867 10.276 -2.946 1.00 0.00 C ATOM 99 OG SER A 7 0.800 11.209 -2.988 1.00 0.00 O ATOM 0 H SER A 7 1.172 7.949 -3.408 1.00 0.00 H new ATOM 0 HA SER A 7 1.438 10.098 -5.050 1.00 0.00 H new ATOM 0 HB2 SER A 7 1.658 9.513 -2.196 1.00 0.00 H new ATOM 0 HB3 SER A 7 2.784 10.781 -2.640 1.00 0.00 H new ATOM 0 HG SER A 7 1.094 12.060 -2.602 1.00 0.00 H new ATOM 105 N SER A 8 4.444 9.197 -3.981 1.00 0.00 N ATOM 106 CA SER A 8 5.867 9.291 -4.290 1.00 0.00 C ATOM 107 C SER A 8 6.360 8.040 -5.011 1.00 0.00 C ATOM 108 O SER A 8 7.399 8.064 -5.670 1.00 0.00 O ATOM 109 CB SER A 8 6.674 9.506 -3.009 1.00 0.00 C ATOM 110 OG SER A 8 6.767 8.308 -2.257 1.00 0.00 O ATOM 0 H SER A 8 4.228 8.655 -3.144 1.00 0.00 H new ATOM 0 HA SER A 8 6.010 10.145 -4.952 1.00 0.00 H new ATOM 0 HB2 SER A 8 7.674 9.860 -3.261 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.204 10.282 -2.405 1.00 0.00 H new ATOM 0 HG SER A 8 7.289 8.472 -1.444 1.00 0.00 H new ATOM 116 N GLY A 9 5.611 6.950 -4.881 1.00 0.00 N ATOM 117 CA GLY A 9 5.993 5.707 -5.527 1.00 0.00 C ATOM 118 C GLY A 9 5.646 4.488 -4.696 1.00 0.00 C ATOM 119 O GLY A 9 6.507 3.651 -4.421 1.00 0.00 O ATOM 0 H GLY A 9 4.747 6.905 -4.341 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.495 5.637 -6.494 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.066 5.717 -5.720 1.00 0.00 H new ATOM 123 N GLY A 10 4.382 4.387 -4.298 1.00 0.00 N ATOM 124 CA GLY A 10 3.943 3.258 -3.499 1.00 0.00 C ATOM 125 C GLY A 10 3.130 2.261 -4.302 1.00 0.00 C ATOM 126 O GLY A 10 2.594 2.597 -5.358 1.00 0.00 O ATOM 0 H GLY A 10 3.654 5.067 -4.515 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.813 2.756 -3.076 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.345 3.619 -2.662 1.00 0.00 H new ATOM 130 N GLN A 11 3.039 1.032 -3.802 1.00 0.00 N ATOM 131 CA GLN A 11 2.287 -0.017 -4.481 1.00 0.00 C ATOM 132 C GLN A 11 1.244 -0.628 -3.551 1.00 0.00 C ATOM 133 O GLN A 11 1.405 -0.617 -2.331 1.00 0.00 O ATOM 134 CB GLN A 11 3.234 -1.105 -4.992 1.00 0.00 C ATOM 135 CG GLN A 11 4.574 -0.570 -5.471 1.00 0.00 C ATOM 136 CD GLN A 11 5.017 -1.195 -6.778 1.00 0.00 C ATOM 137 OE1 GLN A 11 5.001 -0.550 -7.826 1.00 0.00 O ATOM 138 NE2 GLN A 11 5.417 -2.460 -6.722 1.00 0.00 N ATOM 0 H GLN A 11 3.477 0.739 -2.929 1.00 0.00 H new ATOM 0 HA GLN A 11 1.771 0.432 -5.330 1.00 0.00 H new ATOM 0 HB2 GLN A 11 3.405 -1.829 -4.196 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.752 -1.639 -5.811 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.507 0.511 -5.594 1.00 0.00 H new ATOM 0 HG3 GLN A 11 5.330 -0.758 -4.708 1.00 0.00 H new ATOM 0 HE21 GLN A 11 5.414 -2.957 -5.831 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.727 -2.935 -7.570 1.00 0.00 H new ATOM 147 N CYS A 12 0.173 -1.156 -4.136 1.00 0.00 N ATOM 148 CA CYS A 12 -0.899 -1.767 -3.357 1.00 0.00 C ATOM 149 C CYS A 12 -1.058 -3.245 -3.706 1.00 0.00 C ATOM 150 O CYS A 12 -1.338 -3.596 -4.853 1.00 0.00 O ATOM 151 CB CYS A 12 -2.214 -1.023 -3.602 1.00 0.00 C ATOM 152 SG CYS A 12 -2.019 0.778 -3.813 1.00 0.00 S ATOM 0 H CYS A 12 0.024 -1.173 -5.145 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.637 -1.695 -2.301 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.691 -1.433 -4.492 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.887 -1.210 -2.765 1.00 0.00 H new ATOM 157 N LEU A 13 -0.880 -4.106 -2.706 1.00 0.00 N ATOM 158 CA LEU A 13 -1.004 -5.548 -2.901 1.00 0.00 C ATOM 159 C LEU A 13 -2.020 -6.139 -1.928 1.00 0.00 C ATOM 160 O LEU A 13 -2.322 -5.542 -0.897 1.00 0.00 O ATOM 161 CB LEU A 13 0.354 -6.235 -2.711 1.00 0.00 C ATOM 162 CG LEU A 13 1.336 -6.093 -3.880 1.00 0.00 C ATOM 163 CD1 LEU A 13 0.659 -6.419 -5.202 1.00 0.00 C ATOM 164 CD2 LEU A 13 1.927 -4.692 -3.913 1.00 0.00 C ATOM 0 H LEU A 13 -0.649 -3.829 -1.752 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.351 -5.721 -3.920 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.823 -5.831 -1.814 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.182 -7.296 -2.530 1.00 0.00 H new ATOM 0 HG LEU A 13 2.146 -6.807 -3.730 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.377 -6.311 -6.015 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.289 -7.444 -5.178 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.175 -5.736 -5.362 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.622 -4.610 -4.749 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.126 -3.962 -4.033 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.457 -4.499 -2.980 1.00 0.00 H new ATOM 176 N TYR A 14 -2.543 -7.314 -2.263 1.00 0.00 N ATOM 177 CA TYR A 14 -3.527 -7.981 -1.415 1.00 0.00 C ATOM 178 C TYR A 14 -2.848 -8.870 -0.378 1.00 0.00 C ATOM 179 O TYR A 14 -3.508 -9.438 0.492 1.00 0.00 O ATOM 180 CB TYR A 14 -4.483 -8.818 -2.267 1.00 0.00 C ATOM 181 CG TYR A 14 -5.560 -8.005 -2.950 1.00 0.00 C ATOM 182 CD1 TYR A 14 -5.267 -7.217 -4.056 1.00 0.00 C ATOM 183 CD2 TYR A 14 -6.871 -8.030 -2.491 1.00 0.00 C ATOM 184 CE1 TYR A 14 -6.251 -6.476 -4.684 1.00 0.00 C ATOM 185 CE2 TYR A 14 -7.860 -7.293 -3.113 1.00 0.00 C ATOM 186 CZ TYR A 14 -7.545 -6.518 -4.209 1.00 0.00 C ATOM 187 OH TYR A 14 -8.528 -5.784 -4.832 1.00 0.00 O ATOM 0 H TYR A 14 -2.303 -7.824 -3.113 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.093 -7.211 -0.891 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -3.908 -9.352 -3.024 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.954 -9.571 -1.635 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.255 -7.183 -4.431 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -7.121 -8.636 -1.633 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -6.007 -5.867 -5.542 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -8.874 -7.324 -2.743 1.00 0.00 H new ATOM 0 HH TYR A 14 -9.382 -5.926 -4.373 1.00 0.00 H new ATOM 197 N SER A 15 -1.527 -8.989 -0.476 1.00 0.00 N ATOM 198 CA SER A 15 -0.764 -9.813 0.455 1.00 0.00 C ATOM 199 C SER A 15 0.397 -9.026 1.053 1.00 0.00 C ATOM 200 O SER A 15 0.583 -7.849 0.745 1.00 0.00 O ATOM 201 CB SER A 15 -0.238 -11.063 -0.252 1.00 0.00 C ATOM 202 OG SER A 15 -0.002 -12.111 0.672 1.00 0.00 O ATOM 0 H SER A 15 -0.964 -8.526 -1.189 1.00 0.00 H new ATOM 0 HA SER A 15 -1.429 -10.114 1.264 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.958 -11.391 -1.002 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.685 -10.825 -0.780 1.00 0.00 H new ATOM 0 HG SER A 15 0.332 -12.899 0.195 1.00 0.00 H new ATOM 208 N ALA A 16 1.174 -9.687 1.910 1.00 0.00 N ATOM 209 CA ALA A 16 2.319 -9.057 2.555 1.00 0.00 C ATOM 210 C ALA A 16 3.192 -8.333 1.537 1.00 0.00 C ATOM 211 O ALA A 16 3.382 -8.810 0.418 1.00 0.00 O ATOM 212 CB ALA A 16 3.135 -10.094 3.311 1.00 0.00 C ATOM 0 H ALA A 16 1.028 -10.662 2.173 1.00 0.00 H new ATOM 0 HA ALA A 16 1.945 -8.318 3.264 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.987 -9.609 3.788 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.512 -10.563 4.072 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.492 -10.854 2.616 1.00 0.00 H new ATOM 218 N CYS A 17 3.710 -7.176 1.935 1.00 0.00 N ATOM 219 CA CYS A 17 4.561 -6.369 1.067 1.00 0.00 C ATOM 220 C CYS A 17 5.613 -7.225 0.363 1.00 0.00 C ATOM 221 O CYS A 17 6.166 -8.153 0.955 1.00 0.00 O ATOM 222 CB CYS A 17 5.245 -5.269 1.877 1.00 0.00 C ATOM 223 SG CYS A 17 5.498 -3.720 0.956 1.00 0.00 S ATOM 0 H CYS A 17 3.554 -6.774 2.859 1.00 0.00 H new ATOM 0 HA CYS A 17 3.926 -5.918 0.304 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.646 -5.059 2.763 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.211 -5.635 2.224 1.00 0.00 H new ATOM 228 N PRO A 18 5.905 -6.922 -0.915 1.00 0.00 N ATOM 229 CA PRO A 18 6.886 -7.656 -1.696 1.00 0.00 C ATOM 230 C PRO A 18 8.290 -7.069 -1.565 1.00 0.00 C ATOM 231 O PRO A 18 9.106 -7.566 -0.789 1.00 0.00 O ATOM 232 CB PRO A 18 6.363 -7.510 -3.126 1.00 0.00 C ATOM 233 CG PRO A 18 5.511 -6.274 -3.135 1.00 0.00 C ATOM 234 CD PRO A 18 5.304 -5.839 -1.703 1.00 0.00 C ATOM 0 HA PRO A 18 6.989 -8.691 -1.369 1.00 0.00 H new ATOM 0 HB2 PRO A 18 7.186 -7.421 -3.835 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.783 -8.385 -3.420 1.00 0.00 H new ATOM 0 HG2 PRO A 18 5.994 -5.482 -3.708 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.553 -6.475 -3.614 1.00 0.00 H new ATOM 0 HD2 PRO A 18 5.787 -4.883 -1.502 1.00 0.00 H new ATOM 0 HD3 PRO A 18 4.246 -5.716 -1.472 1.00 0.00 H new ATOM 242 N ILE A 19 8.565 -6.013 -2.331 1.00 0.00 N ATOM 243 CA ILE A 19 9.869 -5.358 -2.301 1.00 0.00 C ATOM 244 C ILE A 19 10.236 -4.892 -0.885 1.00 0.00 C ATOM 245 O ILE A 19 9.535 -5.195 0.081 1.00 0.00 O ATOM 246 CB ILE A 19 9.922 -4.179 -3.296 1.00 0.00 C ATOM 247 CG1 ILE A 19 11.344 -3.992 -3.831 1.00 0.00 C ATOM 248 CG2 ILE A 19 9.410 -2.894 -2.664 1.00 0.00 C ATOM 249 CD1 ILE A 19 11.773 -5.077 -4.796 1.00 0.00 C ATOM 0 H ILE A 19 7.899 -5.594 -2.980 1.00 0.00 H new ATOM 0 HA ILE A 19 10.609 -6.097 -2.608 1.00 0.00 H new ATOM 0 HB ILE A 19 9.265 -4.418 -4.132 1.00 0.00 H new ATOM 0 HG12 ILE A 19 11.412 -3.025 -4.330 1.00 0.00 H new ATOM 0 HG13 ILE A 19 12.039 -3.967 -2.992 1.00 0.00 H new ATOM 0 HG21 ILE A 19 9.461 -2.085 -3.392 1.00 0.00 H new ATOM 0 HG22 ILE A 19 8.376 -3.031 -2.347 1.00 0.00 H new ATOM 0 HG23 ILE A 19 10.025 -2.644 -1.799 1.00 0.00 H new ATOM 0 HD11 ILE A 19 12.790 -4.881 -5.135 1.00 0.00 H new ATOM 0 HD12 ILE A 19 11.737 -6.044 -4.295 1.00 0.00 H new ATOM 0 HD13 ILE A 19 11.101 -5.088 -5.654 1.00 0.00 H new ATOM 261 N PHE A 20 11.349 -4.172 -0.767 1.00 0.00 N ATOM 262 CA PHE A 20 11.824 -3.687 0.529 1.00 0.00 C ATOM 263 C PHE A 20 10.958 -2.555 1.098 1.00 0.00 C ATOM 264 O PHE A 20 11.411 -1.799 1.959 1.00 0.00 O ATOM 265 CB PHE A 20 13.283 -3.227 0.411 1.00 0.00 C ATOM 266 CG PHE A 20 13.455 -1.871 -0.219 1.00 0.00 C ATOM 267 CD1 PHE A 20 13.188 -1.673 -1.565 1.00 0.00 C ATOM 268 CD2 PHE A 20 13.886 -0.794 0.539 1.00 0.00 C ATOM 269 CE1 PHE A 20 13.348 -0.428 -2.142 1.00 0.00 C ATOM 270 CE2 PHE A 20 14.048 0.454 -0.033 1.00 0.00 C ATOM 271 CZ PHE A 20 13.778 0.637 -1.375 1.00 0.00 C ATOM 0 H PHE A 20 11.941 -3.910 -1.555 1.00 0.00 H new ATOM 0 HA PHE A 20 11.751 -4.520 1.228 1.00 0.00 H new ATOM 0 HB2 PHE A 20 13.729 -3.212 1.406 1.00 0.00 H new ATOM 0 HB3 PHE A 20 13.837 -3.960 -0.175 1.00 0.00 H new ATOM 0 HD1 PHE A 20 12.851 -2.502 -2.170 1.00 0.00 H new ATOM 0 HD2 PHE A 20 14.098 -0.931 1.589 1.00 0.00 H new ATOM 0 HE1 PHE A 20 13.137 -0.288 -3.192 1.00 0.00 H new ATOM 0 HE2 PHE A 20 14.385 1.285 0.569 1.00 0.00 H new ATOM 0 HZ PHE A 20 13.903 1.611 -1.824 1.00 0.00 H new ATOM 281 N THR A 21 9.713 -2.446 0.638 1.00 0.00 N ATOM 282 CA THR A 21 8.813 -1.406 1.136 1.00 0.00 C ATOM 283 C THR A 21 8.291 -1.759 2.527 1.00 0.00 C ATOM 284 O THR A 21 8.746 -2.724 3.141 1.00 0.00 O ATOM 285 CB THR A 21 7.617 -1.182 0.191 1.00 0.00 C ATOM 286 OG1 THR A 21 7.424 -2.330 -0.641 1.00 0.00 O ATOM 287 CG2 THR A 21 7.836 0.048 -0.677 1.00 0.00 C ATOM 0 H THR A 21 9.307 -3.057 -0.071 1.00 0.00 H new ATOM 0 HA THR A 21 9.394 -0.485 1.186 1.00 0.00 H new ATOM 0 HB THR A 21 6.728 -1.024 0.801 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.567 -2.752 -0.423 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.979 0.186 -1.336 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.950 0.926 -0.041 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.736 -0.085 -1.277 1.00 0.00 H new ATOM 295 N LYS A 22 7.339 -0.971 3.022 1.00 0.00 N ATOM 296 CA LYS A 22 6.765 -1.205 4.345 1.00 0.00 C ATOM 297 C LYS A 22 5.286 -0.827 4.377 1.00 0.00 C ATOM 298 O LYS A 22 4.934 0.348 4.280 1.00 0.00 O ATOM 299 CB LYS A 22 7.534 -0.402 5.397 1.00 0.00 C ATOM 300 CG LYS A 22 7.024 -0.602 6.814 1.00 0.00 C ATOM 301 CD LYS A 22 7.352 0.592 7.695 1.00 0.00 C ATOM 302 CE LYS A 22 7.625 0.169 9.129 1.00 0.00 C ATOM 303 NZ LYS A 22 9.076 0.221 9.457 1.00 0.00 N ATOM 0 H LYS A 22 6.950 -0.167 2.529 1.00 0.00 H new ATOM 0 HA LYS A 22 6.849 -2.268 4.570 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.587 -0.682 5.357 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.476 0.657 5.146 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.945 -0.757 6.796 1.00 0.00 H new ATOM 0 HG3 LYS A 22 7.468 -1.502 7.239 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.223 1.111 7.296 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.523 1.299 7.675 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.075 0.819 9.810 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.254 -0.844 9.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.220 -0.075 10.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.598 -0.418 8.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.425 1.193 9.332 1.00 0.00 H new ATOM 317 N ILE A 23 4.424 -1.833 4.512 1.00 0.00 N ATOM 318 CA ILE A 23 2.983 -1.609 4.556 1.00 0.00 C ATOM 319 C ILE A 23 2.608 -0.681 5.710 1.00 0.00 C ATOM 320 O ILE A 23 2.929 -0.951 6.868 1.00 0.00 O ATOM 321 CB ILE A 23 2.206 -2.945 4.686 1.00 0.00 C ATOM 322 CG1 ILE A 23 0.821 -2.715 5.310 1.00 0.00 C ATOM 323 CG2 ILE A 23 3.007 -3.953 5.504 1.00 0.00 C ATOM 324 CD1 ILE A 23 0.099 -3.990 5.698 1.00 0.00 C ATOM 0 H ILE A 23 4.700 -2.812 4.593 1.00 0.00 H new ATOM 0 HA ILE A 23 2.703 -1.135 3.615 1.00 0.00 H new ATOM 0 HB ILE A 23 2.061 -3.353 3.686 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.932 -2.089 6.195 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.203 -2.161 4.603 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.446 -4.884 5.585 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.960 -4.145 5.012 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.188 -3.551 6.501 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -0.870 -3.742 6.131 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -0.047 -4.609 4.813 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.694 -4.537 6.430 1.00 0.00 H new ATOM 336 N GLN A 24 1.925 0.412 5.383 1.00 0.00 N ATOM 337 CA GLN A 24 1.502 1.382 6.386 1.00 0.00 C ATOM 338 C GLN A 24 0.041 1.169 6.764 1.00 0.00 C ATOM 339 O GLN A 24 -0.384 1.522 7.865 1.00 0.00 O ATOM 340 CB GLN A 24 1.703 2.806 5.866 1.00 0.00 C ATOM 341 CG GLN A 24 2.442 3.707 6.841 1.00 0.00 C ATOM 342 CD GLN A 24 3.925 3.401 6.903 1.00 0.00 C ATOM 343 OE1 GLN A 24 4.332 2.343 7.385 1.00 0.00 O ATOM 344 NE2 GLN A 24 4.742 4.327 6.416 1.00 0.00 N ATOM 0 H GLN A 24 1.652 0.648 4.429 1.00 0.00 H new ATOM 0 HA GLN A 24 2.115 1.238 7.276 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.257 2.767 4.928 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.730 3.244 5.644 1.00 0.00 H new ATOM 0 HG2 GLN A 24 2.301 4.747 6.548 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.009 3.594 7.835 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.361 5.189 6.026 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.751 4.176 6.432 1.00 0.00 H new ATOM 353 N GLY A 25 -0.722 0.588 5.844 1.00 0.00 N ATOM 354 CA GLY A 25 -2.128 0.335 6.096 1.00 0.00 C ATOM 355 C GLY A 25 -2.807 -0.361 4.933 1.00 0.00 C ATOM 356 O GLY A 25 -2.454 -1.488 4.586 1.00 0.00 O ATOM 0 H GLY A 25 -0.391 0.288 4.927 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.229 -0.278 6.992 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.634 1.279 6.297 1.00 0.00 H new ATOM 360 N THR A 26 -3.782 0.311 4.329 1.00 0.00 N ATOM 361 CA THR A 26 -4.510 -0.254 3.199 1.00 0.00 C ATOM 362 C THR A 26 -4.649 0.757 2.067 1.00 0.00 C ATOM 363 O THR A 26 -4.821 1.953 2.303 1.00 0.00 O ATOM 364 CB THR A 26 -5.911 -0.735 3.617 1.00 0.00 C ATOM 365 OG1 THR A 26 -6.436 0.116 4.642 1.00 0.00 O ATOM 366 CG2 THR A 26 -5.863 -2.170 4.119 1.00 0.00 C ATOM 0 H THR A 26 -4.086 1.246 4.603 1.00 0.00 H new ATOM 0 HA THR A 26 -3.930 -1.107 2.848 1.00 0.00 H new ATOM 0 HB THR A 26 -6.561 -0.694 2.743 1.00 0.00 H new ATOM 0 HG1 THR A 26 -7.328 -0.196 4.901 1.00 0.00 H new ATOM 0 HG21 THR A 26 -6.865 -2.488 4.409 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.491 -2.820 3.327 1.00 0.00 H new ATOM 0 HG23 THR A 26 -5.199 -2.232 4.981 1.00 0.00 H new ATOM 374 N CYS A 27 -4.572 0.264 0.836 1.00 0.00 N ATOM 375 CA CYS A 27 -4.688 1.112 -0.343 1.00 0.00 C ATOM 376 C CYS A 27 -6.152 1.390 -0.674 1.00 0.00 C ATOM 377 O CYS A 27 -6.677 2.459 -0.361 1.00 0.00 O ATOM 378 CB CYS A 27 -4.002 0.446 -1.537 1.00 0.00 C ATOM 379 SG CYS A 27 -3.674 1.567 -2.935 1.00 0.00 S ATOM 0 H CYS A 27 -4.429 -0.724 0.629 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.198 2.062 -0.129 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.058 0.014 -1.204 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.625 -0.378 -1.886 1.00 0.00 H new ATOM 384 N TYR A 28 -6.801 0.418 -1.311 1.00 0.00 N ATOM 385 CA TYR A 28 -8.206 0.545 -1.693 1.00 0.00 C ATOM 386 C TYR A 28 -9.103 0.730 -0.469 1.00 0.00 C ATOM 387 O TYR A 28 -8.638 1.110 0.606 1.00 0.00 O ATOM 388 CB TYR A 28 -8.651 -0.686 -2.488 1.00 0.00 C ATOM 389 CG TYR A 28 -7.671 -1.104 -3.562 1.00 0.00 C ATOM 390 CD1 TYR A 28 -7.203 -0.191 -4.501 1.00 0.00 C ATOM 391 CD2 TYR A 28 -7.212 -2.413 -3.636 1.00 0.00 C ATOM 392 CE1 TYR A 28 -6.307 -0.571 -5.482 1.00 0.00 C ATOM 393 CE2 TYR A 28 -6.316 -2.800 -4.614 1.00 0.00 C ATOM 394 CZ TYR A 28 -5.866 -1.876 -5.534 1.00 0.00 C ATOM 395 OH TYR A 28 -4.973 -2.259 -6.508 1.00 0.00 O ATOM 0 H TYR A 28 -6.374 -0.470 -1.575 1.00 0.00 H new ATOM 0 HA TYR A 28 -8.303 1.432 -2.319 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -8.799 -1.518 -1.800 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -9.616 -0.480 -2.950 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -7.546 0.832 -4.463 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -7.561 -3.140 -2.918 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.954 0.151 -6.204 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -5.969 -3.822 -4.658 1.00 0.00 H new ATOM 0 HH TYR A 28 -4.763 -3.211 -6.404 1.00 0.00 H new ATOM 405 N ARG A 29 -10.395 0.456 -0.645 1.00 0.00 N ATOM 406 CA ARG A 29 -11.369 0.589 0.436 1.00 0.00 C ATOM 407 C ARG A 29 -10.893 -0.125 1.698 1.00 0.00 C ATOM 408 O ARG A 29 -11.079 0.369 2.811 1.00 0.00 O ATOM 409 CB ARG A 29 -12.724 0.029 0.000 1.00 0.00 C ATOM 410 CG ARG A 29 -13.546 1.001 -0.831 1.00 0.00 C ATOM 411 CD ARG A 29 -15.006 0.584 -0.890 1.00 0.00 C ATOM 412 NE ARG A 29 -15.323 -0.130 -2.125 1.00 0.00 N ATOM 413 CZ ARG A 29 -16.562 -0.342 -2.560 1.00 0.00 C ATOM 414 NH1 ARG A 29 -17.600 0.110 -1.868 1.00 0.00 N ATOM 415 NH2 ARG A 29 -16.764 -1.006 -3.690 1.00 0.00 N ATOM 0 H ARG A 29 -10.792 0.139 -1.530 1.00 0.00 H new ATOM 0 HA ARG A 29 -11.475 1.650 0.663 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -12.563 -0.882 -0.576 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -13.294 -0.251 0.886 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -13.469 2.001 -0.405 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -13.140 1.052 -1.841 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -15.236 -0.051 -0.035 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -15.639 1.468 -0.810 1.00 0.00 H new ATOM 0 HE ARG A 29 -14.549 -0.486 -2.686 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -17.449 0.622 -0.999 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -18.548 -0.055 -2.205 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -15.969 -1.354 -4.226 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -17.714 -1.168 -4.023 1.00 0.00 H new ATOM 429 N GLY A 30 -10.279 -1.288 1.516 1.00 0.00 N ATOM 430 CA GLY A 30 -9.784 -2.052 2.646 1.00 0.00 C ATOM 431 C GLY A 30 -9.583 -3.517 2.312 1.00 0.00 C ATOM 432 O GLY A 30 -9.767 -4.385 3.165 1.00 0.00 O ATOM 0 H GLY A 30 -10.115 -1.716 0.605 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -8.839 -1.626 2.982 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.486 -1.965 3.475 1.00 0.00 H new ATOM 436 N LYS A 31 -9.206 -3.791 1.068 1.00 0.00 N ATOM 437 CA LYS A 31 -8.980 -5.161 0.621 1.00 0.00 C ATOM 438 C LYS A 31 -7.492 -5.430 0.433 1.00 0.00 C ATOM 439 O LYS A 31 -7.021 -6.549 0.638 1.00 0.00 O ATOM 440 CB LYS A 31 -9.725 -5.423 -0.690 1.00 0.00 C ATOM 441 CG LYS A 31 -11.125 -4.832 -0.723 1.00 0.00 C ATOM 442 CD LYS A 31 -12.182 -5.886 -0.431 1.00 0.00 C ATOM 443 CE LYS A 31 -12.291 -6.172 1.058 1.00 0.00 C ATOM 444 NZ LYS A 31 -12.096 -7.617 1.361 1.00 0.00 N ATOM 0 H LYS A 31 -9.050 -3.083 0.351 1.00 0.00 H new ATOM 0 HA LYS A 31 -9.361 -5.835 1.388 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.146 -5.010 -1.516 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -9.790 -6.499 -0.853 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -11.199 -4.028 0.009 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -11.311 -4.390 -1.702 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -13.147 -5.549 -0.809 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -11.936 -6.806 -0.962 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -11.547 -5.585 1.596 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -13.269 -5.854 1.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -12.178 -7.771 2.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -12.821 -8.176 0.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -11.152 -7.915 1.041 1.00 0.00 H new ATOM 458 N ALA A 32 -6.758 -4.395 0.042 1.00 0.00 N ATOM 459 CA ALA A 32 -5.321 -4.510 -0.175 1.00 0.00 C ATOM 460 C ALA A 32 -4.559 -3.542 0.717 1.00 0.00 C ATOM 461 O ALA A 32 -5.066 -2.479 1.074 1.00 0.00 O ATOM 462 CB ALA A 32 -4.988 -4.261 -1.639 1.00 0.00 C ATOM 0 H ALA A 32 -7.136 -3.464 -0.132 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.015 -5.523 0.086 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -3.912 -4.350 -1.788 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.502 -4.996 -2.259 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.312 -3.259 -1.920 1.00 0.00 H new ATOM 468 N LYS A 33 -3.339 -3.920 1.077 1.00 0.00 N ATOM 469 CA LYS A 33 -2.501 -3.089 1.932 1.00 0.00 C ATOM 470 C LYS A 33 -1.644 -2.143 1.102 1.00 0.00 C ATOM 471 O LYS A 33 -1.202 -2.488 0.005 1.00 0.00 O ATOM 472 CB LYS A 33 -1.609 -3.962 2.816 1.00 0.00 C ATOM 473 CG LYS A 33 -0.995 -5.145 2.085 1.00 0.00 C ATOM 474 CD LYS A 33 0.522 -5.140 2.189 1.00 0.00 C ATOM 475 CE LYS A 33 1.137 -4.080 1.289 1.00 0.00 C ATOM 476 NZ LYS A 33 1.808 -4.678 0.102 1.00 0.00 N ATOM 0 H LYS A 33 -2.907 -4.798 0.790 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.156 -2.493 2.567 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.810 -3.347 3.230 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -2.196 -4.331 3.657 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.386 -6.074 2.501 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.289 -5.117 1.036 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.817 -4.957 3.222 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.910 -6.121 1.916 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.360 -3.391 0.958 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.860 -3.496 1.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.808 -4.393 0.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.744 -5.715 0.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.341 -4.345 -0.765 1.00 0.00 H new ATOM 490 N CYS A 34 -1.414 -0.948 1.634 1.00 0.00 N ATOM 491 CA CYS A 34 -0.608 0.054 0.946 1.00 0.00 C ATOM 492 C CYS A 34 0.843 0.003 1.414 1.00 0.00 C ATOM 493 O CYS A 34 1.118 -0.094 2.610 1.00 0.00 O ATOM 494 CB CYS A 34 -1.186 1.452 1.180 1.00 0.00 C ATOM 495 SG CYS A 34 0.070 2.763 1.347 1.00 0.00 S ATOM 0 H CYS A 34 -1.774 -0.649 2.540 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.632 -0.167 -0.121 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.848 1.702 0.351 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.798 1.434 2.082 1.00 0.00 H new ATOM 500 N CYS A 35 1.766 0.071 0.461 1.00 0.00 N ATOM 501 CA CYS A 35 3.192 0.035 0.764 1.00 0.00 C ATOM 502 C CYS A 35 3.914 1.192 0.082 1.00 0.00 C ATOM 503 O CYS A 35 3.612 1.532 -1.061 1.00 0.00 O ATOM 504 CB CYS A 35 3.800 -1.292 0.303 1.00 0.00 C ATOM 505 SG CYS A 35 4.023 -2.511 1.637 1.00 0.00 S ATOM 0 H CYS A 35 1.551 0.152 -0.533 1.00 0.00 H new ATOM 0 HA CYS A 35 3.313 0.129 1.843 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.160 -1.724 -0.466 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.767 -1.095 -0.160 1.00 0.00 H new ATOM 510 N LYS A 36 4.868 1.792 0.785 1.00 0.00 N ATOM 511 CA LYS A 36 5.629 2.909 0.234 1.00 0.00 C ATOM 512 C LYS A 36 6.959 3.080 0.964 1.00 0.00 C ATOM 513 O LYS A 36 7.248 2.262 1.863 1.00 0.00 O ATOM 514 CB LYS A 36 4.807 4.202 0.309 1.00 0.00 C ATOM 515 CG LYS A 36 4.920 4.936 1.637 1.00 0.00 C ATOM 516 CD LYS A 36 4.066 4.282 2.711 1.00 0.00 C ATOM 517 CE LYS A 36 4.880 3.324 3.566 1.00 0.00 C ATOM 518 NZ LYS A 36 6.162 3.934 4.020 1.00 0.00 N ATOM 519 OXT LYS A 36 7.701 4.027 0.628 1.00 0.00 O ATOM 0 H LYS A 36 5.133 1.526 1.733 1.00 0.00 H new ATOM 0 HA LYS A 36 5.844 2.690 -0.812 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.127 4.870 -0.491 1.00 0.00 H new ATOM 0 HB3 LYS A 36 3.759 3.964 0.126 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.962 4.951 1.958 1.00 0.00 H new ATOM 0 HG3 LYS A 36 4.612 5.973 1.508 1.00 0.00 H new ATOM 0 HD2 LYS A 36 3.625 5.051 3.345 1.00 0.00 H new ATOM 0 HD3 LYS A 36 3.242 3.743 2.244 1.00 0.00 H new ATOM 0 HE2 LYS A 36 4.293 3.025 4.434 1.00 0.00 H new ATOM 0 HE3 LYS A 36 5.091 2.419 2.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 6.529 3.404 4.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 6.855 3.901 3.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 5.997 4.923 4.296 1.00 0.00 H new