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= -4.43! K(o=-4.9!,f=-0.83) USER MOD Set 1.2: A 36 LYS NZ :NH3+ -103:sc= -0.422 (180deg=-0.725) USER MOD Set 2.1: A 4 ASN : amide:sc= -2.09! C(o=-1.4!,f=-5.8!) USER MOD Set 2.2: A 7 SER OG : rot -160:sc= 0.682 USER MOD Single : A 2 HIS : no HE2:sc= -1.19 K(o=-1.2,f=-3.3!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0.00282 USER MOD Single : A 11 GLN : amide:sc=-0.00752 X(o=-0.0075,f=0) 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 60:sc= -0.825! 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+ -125:sc= 0.942 (180deg=-2.13) USER MOD ----------------------------------------------------------------- ATOM 15 N HIS A 2 -7.496 -5.820 0.607 1.00 0.00 N ATOM 16 CA HIS A 2 -6.128 -5.584 1.056 1.00 0.00 C ATOM 17 C HIS A 2 -5.167 -6.601 0.444 1.00 0.00 C ATOM 18 O HIS A 2 -5.073 -7.741 0.902 1.00 0.00 O ATOM 19 CB HIS A 2 -6.062 -5.634 2.587 1.00 0.00 C ATOM 20 CG HIS A 2 -4.684 -5.860 3.133 1.00 0.00 C ATOM 21 ND1 HIS A 2 -4.293 -7.047 3.715 1.00 0.00 N ATOM 22 CD2 HIS A 2 -3.603 -5.045 3.183 1.00 0.00 C ATOM 23 CE1 HIS A 2 -3.033 -6.953 4.100 1.00 0.00 C ATOM 24 NE2 HIS A 2 -2.591 -5.749 3.788 1.00 0.00 N ATOM 0 HA HIS A 2 -5.822 -4.593 0.722 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -6.451 -4.698 2.988 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -6.717 -6.429 2.942 1.00 0.00 H new ATOM 0 HD1 HIS A 2 -4.885 -7.870 3.830 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -3.547 -4.031 2.816 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -2.462 -7.729 4.587 1.00 0.00 H new ATOM 33 N TYR A 3 -4.453 -6.177 -0.594 1.00 0.00 N ATOM 34 CA TYR A 3 -3.493 -7.035 -1.272 1.00 0.00 C ATOM 35 C TYR A 3 -2.315 -7.354 -0.358 1.00 0.00 C ATOM 36 O TYR A 3 -2.213 -6.820 0.747 1.00 0.00 O ATOM 37 CB TYR A 3 -2.992 -6.345 -2.540 1.00 0.00 C ATOM 38 CG TYR A 3 -2.463 -7.300 -3.580 1.00 0.00 C ATOM 39 CD1 TYR A 3 -3.324 -8.109 -4.306 1.00 0.00 C ATOM 40 CD2 TYR A 3 -1.102 -7.389 -3.837 1.00 0.00 C ATOM 41 CE1 TYR A 3 -2.845 -8.983 -5.260 1.00 0.00 C ATOM 42 CE2 TYR A 3 -0.613 -8.260 -4.790 1.00 0.00 C ATOM 43 CZ TYR A 3 -1.488 -9.056 -5.499 1.00 0.00 C ATOM 44 OH TYR A 3 -1.005 -9.926 -6.450 1.00 0.00 O ATOM 0 H TYR A 3 -4.524 -5.237 -0.985 1.00 0.00 H new ATOM 0 HA TYR A 3 -3.988 -7.969 -1.537 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -3.806 -5.764 -2.973 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -2.205 -5.640 -2.273 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -4.387 -8.054 -4.122 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -0.415 -6.767 -3.283 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -3.529 -9.607 -5.817 1.00 0.00 H new ATOM 0 HE2 TYR A 3 0.449 -8.318 -4.979 1.00 0.00 H new ATOM 0 HH TYR A 3 -0.029 -9.853 -6.495 1.00 0.00 H new ATOM 54 N ASN A 4 -1.425 -8.220 -0.827 1.00 0.00 N ATOM 55 CA ASN A 4 -0.251 -8.597 -0.052 1.00 0.00 C ATOM 56 C ASN A 4 0.796 -7.489 -0.113 1.00 0.00 C ATOM 57 O ASN A 4 1.658 -7.464 -0.989 1.00 0.00 O ATOM 58 CB ASN A 4 0.308 -9.940 -0.556 1.00 0.00 C ATOM 59 CG ASN A 4 1.726 -10.241 -0.099 1.00 0.00 C ATOM 60 OD1 ASN A 4 1.932 -11.041 0.810 1.00 0.00 O ATOM 61 ND2 ASN A 4 2.712 -9.637 -0.748 1.00 0.00 N ATOM 0 H ASN A 4 -1.494 -8.673 -1.738 1.00 0.00 H new ATOM 0 HA ASN A 4 -0.533 -8.728 0.993 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.348 -10.742 -0.218 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.282 -9.945 -1.646 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.682 -9.831 -0.498 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.501 -8.978 -1.498 1.00 0.00 H new ATOM 68 N CYS A 5 0.694 -6.560 0.828 1.00 0.00 N ATOM 69 CA CYS A 5 1.611 -5.439 0.912 1.00 0.00 C ATOM 70 C CYS A 5 2.358 -5.498 2.233 1.00 0.00 C ATOM 71 O CYS A 5 3.503 -5.948 2.293 1.00 0.00 O ATOM 72 CB CYS A 5 0.844 -4.124 0.800 1.00 0.00 C ATOM 73 SG CYS A 5 -0.815 -4.292 0.067 1.00 0.00 S ATOM 0 H CYS A 5 -0.026 -6.565 1.551 1.00 0.00 H new ATOM 0 HA CYS A 5 2.326 -5.494 0.091 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.748 -3.686 1.793 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.426 -3.426 0.199 1.00 0.00 H new ATOM 78 N VAL A 6 1.684 -5.070 3.295 1.00 0.00 N ATOM 79 CA VAL A 6 2.256 -5.102 4.631 1.00 0.00 C ATOM 80 C VAL A 6 2.733 -6.513 4.964 1.00 0.00 C ATOM 81 O VAL A 6 3.561 -6.712 5.854 1.00 0.00 O ATOM 82 CB VAL A 6 1.228 -4.649 5.684 1.00 0.00 C ATOM 83 CG1 VAL A 6 0.100 -5.664 5.798 1.00 0.00 C ATOM 84 CG2 VAL A 6 1.900 -4.428 7.029 1.00 0.00 C ATOM 0 H VAL A 6 0.736 -4.695 3.253 1.00 0.00 H new ATOM 0 HA VAL A 6 3.102 -4.415 4.650 1.00 0.00 H new ATOM 0 HB VAL A 6 0.799 -3.700 5.363 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.617 -5.328 6.547 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.400 -5.762 4.834 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.508 -6.630 6.095 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.156 -4.108 7.759 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.360 -5.358 7.363 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.666 -3.659 6.931 1.00 0.00 H new ATOM 94 N SER A 7 2.191 -7.485 4.231 1.00 0.00 N ATOM 95 CA SER A 7 2.532 -8.891 4.414 1.00 0.00 C ATOM 96 C SER A 7 4.039 -9.085 4.553 1.00 0.00 C ATOM 97 O SER A 7 4.503 -9.847 5.403 1.00 0.00 O ATOM 98 CB SER A 7 2.015 -9.709 3.236 1.00 0.00 C ATOM 99 OG SER A 7 2.085 -11.098 3.510 1.00 0.00 O ATOM 0 H SER A 7 1.504 -7.318 3.495 1.00 0.00 H new ATOM 0 HA SER A 7 2.059 -9.234 5.334 1.00 0.00 H new ATOM 0 HB2 SER A 7 0.984 -9.429 3.020 1.00 0.00 H new ATOM 0 HB3 SER A 7 2.601 -9.481 2.346 1.00 0.00 H new ATOM 0 HG SER A 7 2.056 -11.599 2.668 1.00 0.00 H new ATOM 105 N SER A 8 4.798 -8.391 3.710 1.00 0.00 N ATOM 106 CA SER A 8 6.254 -8.487 3.732 1.00 0.00 C ATOM 107 C SER A 8 6.868 -7.337 4.526 1.00 0.00 C ATOM 108 O SER A 8 7.870 -7.516 5.219 1.00 0.00 O ATOM 109 CB SER A 8 6.805 -8.488 2.305 1.00 0.00 C ATOM 110 OG SER A 8 6.279 -7.408 1.554 1.00 0.00 O ATOM 0 H SER A 8 4.429 -7.756 3.003 1.00 0.00 H new ATOM 0 HA SER A 8 6.523 -9.423 4.221 1.00 0.00 H new ATOM 0 HB2 SER A 8 7.893 -8.421 2.332 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.556 -9.430 1.816 1.00 0.00 H new ATOM 0 HG SER A 8 6.648 -7.430 0.646 1.00 0.00 H new ATOM 116 N GLY A 9 6.262 -6.158 4.420 1.00 0.00 N ATOM 117 CA GLY A 9 6.767 -4.998 5.134 1.00 0.00 C ATOM 118 C GLY A 9 6.402 -3.693 4.454 1.00 0.00 C ATOM 119 O GLY A 9 7.263 -2.843 4.226 1.00 0.00 O ATOM 0 H GLY A 9 5.432 -5.985 3.853 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.369 -4.999 6.149 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.851 -5.070 5.217 1.00 0.00 H new ATOM 123 N GLY A 10 5.123 -3.535 4.131 1.00 0.00 N ATOM 124 CA GLY A 10 4.667 -2.323 3.476 1.00 0.00 C ATOM 125 C GLY A 10 3.604 -1.594 4.275 1.00 0.00 C ATOM 126 O GLY A 10 3.255 -2.012 5.380 1.00 0.00 O ATOM 0 H GLY A 10 4.394 -4.225 4.311 1.00 0.00 H new ATOM 0 HA2 GLY A 10 5.516 -1.659 3.317 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.269 -2.573 2.492 1.00 0.00 H new ATOM 130 N GLN A 11 3.087 -0.501 3.718 1.00 0.00 N ATOM 131 CA GLN A 11 2.058 0.286 4.390 1.00 0.00 C ATOM 132 C GLN A 11 1.096 0.908 3.383 1.00 0.00 C ATOM 133 O GLN A 11 1.473 1.203 2.249 1.00 0.00 O ATOM 134 CB GLN A 11 2.699 1.390 5.236 1.00 0.00 C ATOM 135 CG GLN A 11 3.463 0.872 6.443 1.00 0.00 C ATOM 136 CD GLN A 11 4.071 1.988 7.270 1.00 0.00 C ATOM 137 OE1 GLN A 11 3.776 2.128 8.457 1.00 0.00 O ATOM 138 NE2 GLN A 11 4.925 2.791 6.646 1.00 0.00 N ATOM 0 H GLN A 11 3.364 -0.141 2.805 1.00 0.00 H new ATOM 0 HA GLN A 11 1.496 -0.386 5.038 1.00 0.00 H new ATOM 0 HB2 GLN A 11 3.378 1.968 4.609 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.920 2.073 5.576 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.791 0.285 7.069 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.254 0.201 6.108 1.00 0.00 H new ATOM 0 HE21 GLN A 11 5.141 2.639 5.661 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.365 3.560 7.152 1.00 0.00 H new ATOM 147 N CYS A 12 -0.146 1.113 3.811 1.00 0.00 N ATOM 148 CA CYS A 12 -1.163 1.711 2.954 1.00 0.00 C ATOM 149 C CYS A 12 -1.275 3.208 3.227 1.00 0.00 C ATOM 150 O CYS A 12 -1.525 3.624 4.359 1.00 0.00 O ATOM 151 CB CYS A 12 -2.517 1.034 3.180 1.00 0.00 C ATOM 152 SG CYS A 12 -2.411 -0.761 3.484 1.00 0.00 S ATOM 0 H CYS A 12 -0.472 0.873 4.747 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.867 1.565 1.915 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.010 1.507 4.029 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.148 1.207 2.308 1.00 0.00 H new ATOM 157 N LEU A 13 -1.084 4.014 2.187 1.00 0.00 N ATOM 158 CA LEU A 13 -1.158 5.464 2.322 1.00 0.00 C ATOM 159 C LEU A 13 -2.015 6.074 1.219 1.00 0.00 C ATOM 160 O LEU A 13 -2.223 5.463 0.171 1.00 0.00 O ATOM 161 CB LEU A 13 0.245 6.071 2.287 1.00 0.00 C ATOM 162 CG LEU A 13 0.948 6.154 3.644 1.00 0.00 C ATOM 163 CD1 LEU A 13 2.454 6.017 3.475 1.00 0.00 C ATOM 164 CD2 LEU A 13 0.604 7.461 4.342 1.00 0.00 C ATOM 0 H LEU A 13 -0.877 3.688 1.243 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.622 5.690 3.282 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.863 5.481 1.610 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.180 7.074 1.866 1.00 0.00 H new ATOM 0 HG LEU A 13 0.597 5.330 4.265 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.937 6.078 4.450 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.683 5.055 3.017 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.823 6.820 2.836 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.112 7.504 5.305 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.926 8.299 3.724 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.473 7.518 4.497 1.00 0.00 H new ATOM 176 N TYR A 14 -2.510 7.283 1.463 1.00 0.00 N ATOM 177 CA TYR A 14 -3.347 7.980 0.494 1.00 0.00 C ATOM 178 C TYR A 14 -2.496 8.800 -0.471 1.00 0.00 C ATOM 179 O TYR A 14 -2.998 9.317 -1.470 1.00 0.00 O ATOM 180 CB TYR A 14 -4.341 8.894 1.213 1.00 0.00 C ATOM 181 CG TYR A 14 -5.139 8.198 2.295 1.00 0.00 C ATOM 182 CD1 TYR A 14 -4.587 7.954 3.547 1.00 0.00 C ATOM 183 CD2 TYR A 14 -6.445 7.786 2.063 1.00 0.00 C ATOM 184 CE1 TYR A 14 -5.313 7.319 4.536 1.00 0.00 C ATOM 185 CE2 TYR A 14 -7.178 7.151 3.048 1.00 0.00 C ATOM 186 CZ TYR A 14 -6.608 6.920 4.282 1.00 0.00 C ATOM 187 OH TYR A 14 -7.334 6.288 5.264 1.00 0.00 O ATOM 0 H TYR A 14 -2.345 7.801 2.326 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.896 7.232 -0.078 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -3.798 9.729 1.655 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.030 9.314 0.480 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.573 8.266 3.750 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -6.895 7.965 1.098 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -4.868 7.136 5.503 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -8.193 6.837 2.852 1.00 0.00 H new ATOM 0 HH TYR A 14 -8.228 6.074 4.924 1.00 0.00 H new ATOM 197 N SER A 15 -1.208 8.918 -0.165 1.00 0.00 N ATOM 198 CA SER A 15 -0.289 9.678 -1.004 1.00 0.00 C ATOM 199 C SER A 15 0.746 8.765 -1.653 1.00 0.00 C ATOM 200 O SER A 15 0.889 7.603 -1.271 1.00 0.00 O ATOM 201 CB SER A 15 0.413 10.757 -0.178 1.00 0.00 C ATOM 202 OG SER A 15 -0.311 11.975 -0.209 1.00 0.00 O ATOM 0 H SER A 15 -0.777 8.497 0.658 1.00 0.00 H new ATOM 0 HA SER A 15 -0.870 10.153 -1.794 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.518 10.419 0.853 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.419 10.918 -0.565 1.00 0.00 H new ATOM 0 HG SER A 15 0.158 12.648 0.328 1.00 0.00 H new ATOM 208 N ALA A 16 1.462 9.301 -2.637 1.00 0.00 N ATOM 209 CA ALA A 16 2.485 8.544 -3.347 1.00 0.00 C ATOM 210 C ALA A 16 3.481 7.917 -2.380 1.00 0.00 C ATOM 211 O ALA A 16 3.772 8.477 -1.323 1.00 0.00 O ATOM 212 CB ALA A 16 3.208 9.437 -4.344 1.00 0.00 C ATOM 0 H ALA A 16 1.351 10.262 -2.961 1.00 0.00 H new ATOM 0 HA ALA A 16 1.990 7.738 -3.888 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.969 8.857 -4.866 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.492 9.830 -5.066 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.681 10.264 -3.815 1.00 0.00 H new ATOM 218 N CYS A 17 3.991 6.750 -2.756 1.00 0.00 N ATOM 219 CA CYS A 17 4.956 6.024 -1.936 1.00 0.00 C ATOM 220 C CYS A 17 6.049 6.951 -1.406 1.00 0.00 C ATOM 221 O CYS A 17 6.769 7.579 -2.182 1.00 0.00 O ATOM 222 CB CYS A 17 5.584 4.891 -2.746 1.00 0.00 C ATOM 223 SG CYS A 17 5.710 3.318 -1.840 1.00 0.00 S ATOM 0 H CYS A 17 3.750 6.283 -3.630 1.00 0.00 H new ATOM 0 HA CYS A 17 4.422 5.608 -1.081 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.994 4.733 -3.649 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.581 5.195 -3.066 1.00 0.00 H new ATOM 228 N PRO A 18 6.190 7.048 -0.070 1.00 0.00 N ATOM 229 CA PRO A 18 7.198 7.897 0.554 1.00 0.00 C ATOM 230 C PRO A 18 8.559 7.211 0.652 1.00 0.00 C ATOM 231 O PRO A 18 9.474 7.525 -0.109 1.00 0.00 O ATOM 232 CB PRO A 18 6.619 8.160 1.942 1.00 0.00 C ATOM 233 CG PRO A 18 5.742 6.986 2.244 1.00 0.00 C ATOM 234 CD PRO A 18 5.378 6.336 0.932 1.00 0.00 C ATOM 0 HA PRO A 18 7.387 8.803 -0.021 1.00 0.00 H new ATOM 0 HB2 PRO A 18 7.411 8.258 2.684 1.00 0.00 H new ATOM 0 HB3 PRO A 18 6.049 9.089 1.959 1.00 0.00 H new ATOM 0 HG2 PRO A 18 6.260 6.278 2.891 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.845 7.305 2.775 1.00 0.00 H new ATOM 0 HD2 PRO A 18 5.604 5.270 0.941 1.00 0.00 H new ATOM 0 HD3 PRO A 18 4.313 6.434 0.722 1.00 0.00 H new ATOM 242 N ILE A 19 8.688 6.278 1.595 1.00 0.00 N ATOM 243 CA ILE A 19 9.936 5.548 1.792 1.00 0.00 C ATOM 244 C ILE A 19 10.384 4.844 0.505 1.00 0.00 C ATOM 245 O ILE A 19 9.802 5.049 -0.560 1.00 0.00 O ATOM 246 CB ILE A 19 9.804 4.533 2.948 1.00 0.00 C ATOM 247 CG1 ILE A 19 11.160 4.300 3.617 1.00 0.00 C ATOM 248 CG2 ILE A 19 9.210 3.217 2.465 1.00 0.00 C ATOM 249 CD1 ILE A 19 11.201 4.736 5.065 1.00 0.00 C ATOM 0 H ILE A 19 7.940 6.011 2.235 1.00 0.00 H new ATOM 0 HA ILE A 19 10.702 6.276 2.058 1.00 0.00 H new ATOM 0 HB ILE A 19 9.121 4.955 3.686 1.00 0.00 H new ATOM 0 HG12 ILE A 19 11.408 3.240 3.558 1.00 0.00 H new ATOM 0 HG13 ILE A 19 11.928 4.839 3.062 1.00 0.00 H new ATOM 0 HG21 ILE A 19 9.130 2.524 3.303 1.00 0.00 H new ATOM 0 HG22 ILE A 19 8.219 3.397 2.047 1.00 0.00 H new ATOM 0 HG23 ILE A 19 9.854 2.787 1.698 1.00 0.00 H new ATOM 0 HD11 ILE A 19 12.192 4.541 5.476 1.00 0.00 H new ATOM 0 HD12 ILE A 19 10.984 5.802 5.130 1.00 0.00 H new ATOM 0 HD13 ILE A 19 10.457 4.179 5.634 1.00 0.00 H new ATOM 261 N PHE A 20 11.426 4.022 0.604 1.00 0.00 N ATOM 262 CA PHE A 20 11.951 3.306 -0.556 1.00 0.00 C ATOM 263 C PHE A 20 11.058 2.130 -0.960 1.00 0.00 C ATOM 264 O PHE A 20 11.550 1.110 -1.444 1.00 0.00 O ATOM 265 CB PHE A 20 13.370 2.805 -0.272 1.00 0.00 C ATOM 266 CG PHE A 20 13.549 2.248 1.112 1.00 0.00 C ATOM 267 CD1 PHE A 20 12.945 1.055 1.476 1.00 0.00 C ATOM 268 CD2 PHE A 20 14.320 2.919 2.048 1.00 0.00 C ATOM 269 CE1 PHE A 20 13.107 0.542 2.748 1.00 0.00 C ATOM 270 CE2 PHE A 20 14.486 2.410 3.322 1.00 0.00 C ATOM 271 CZ PHE A 20 13.879 1.219 3.672 1.00 0.00 C ATOM 0 H PHE A 20 11.923 3.835 1.475 1.00 0.00 H new ATOM 0 HA PHE A 20 11.970 4.010 -1.388 1.00 0.00 H new ATOM 0 HB2 PHE A 20 13.626 2.035 -1.000 1.00 0.00 H new ATOM 0 HB3 PHE A 20 14.072 3.627 -0.417 1.00 0.00 H new ATOM 0 HD1 PHE A 20 12.341 0.521 0.757 1.00 0.00 H new ATOM 0 HD2 PHE A 20 14.796 3.850 1.779 1.00 0.00 H new ATOM 0 HE1 PHE A 20 12.630 -0.388 3.020 1.00 0.00 H new ATOM 0 HE2 PHE A 20 15.089 2.942 4.043 1.00 0.00 H new ATOM 0 HZ PHE A 20 14.008 0.818 4.666 1.00 0.00 H new ATOM 281 N THR A 21 9.749 2.277 -0.774 1.00 0.00 N ATOM 282 CA THR A 21 8.807 1.223 -1.139 1.00 0.00 C ATOM 283 C THR A 21 8.328 1.404 -2.575 1.00 0.00 C ATOM 284 O THR A 21 8.873 2.216 -3.323 1.00 0.00 O ATOM 285 CB THR A 21 7.581 1.201 -0.205 1.00 0.00 C ATOM 286 OG1 THR A 21 7.378 2.496 0.369 1.00 0.00 O ATOM 287 CG2 THR A 21 7.762 0.173 0.903 1.00 0.00 C ATOM 0 H THR A 21 9.318 3.111 -0.375 1.00 0.00 H new ATOM 0 HA THR A 21 9.339 0.277 -1.041 1.00 0.00 H new ATOM 0 HB THR A 21 6.708 0.925 -0.796 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.231 3.151 -0.345 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.884 0.176 1.549 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.886 -0.817 0.464 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.646 0.423 1.490 1.00 0.00 H new ATOM 295 N LYS A 22 7.303 0.649 -2.952 1.00 0.00 N ATOM 296 CA LYS A 22 6.747 0.733 -4.296 1.00 0.00 C ATOM 297 C LYS A 22 5.270 0.355 -4.296 1.00 0.00 C ATOM 298 O LYS A 22 4.883 -0.682 -3.754 1.00 0.00 O ATOM 299 CB LYS A 22 7.523 -0.172 -5.255 1.00 0.00 C ATOM 300 CG LYS A 22 7.538 -1.633 -4.840 1.00 0.00 C ATOM 301 CD LYS A 22 8.235 -2.497 -5.879 1.00 0.00 C ATOM 302 CE LYS A 22 9.720 -2.636 -5.583 1.00 0.00 C ATOM 303 NZ LYS A 22 10.467 -3.202 -6.740 1.00 0.00 N ATOM 0 H LYS A 22 6.840 -0.028 -2.346 1.00 0.00 H new ATOM 0 HA LYS A 22 6.839 1.765 -4.636 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.086 -0.091 -6.250 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.550 0.186 -5.327 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.045 -1.735 -3.880 1.00 0.00 H new ATOM 0 HG3 LYS A 22 6.516 -1.984 -4.700 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.774 -3.484 -5.902 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.100 -2.059 -6.868 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.132 -1.660 -5.328 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.858 -3.278 -4.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.475 -3.281 -6.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.091 -4.145 -6.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.357 -2.577 -7.564 1.00 0.00 H new ATOM 317 N ILE A 23 4.447 1.204 -4.903 1.00 0.00 N ATOM 318 CA ILE A 23 3.011 0.960 -4.969 1.00 0.00 C ATOM 319 C ILE A 23 2.678 -0.023 -6.088 1.00 0.00 C ATOM 320 O ILE A 23 3.084 0.163 -7.235 1.00 0.00 O ATOM 321 CB ILE A 23 2.210 2.275 -5.159 1.00 0.00 C ATOM 322 CG1 ILE A 23 0.897 2.011 -5.913 1.00 0.00 C ATOM 323 CG2 ILE A 23 3.049 3.319 -5.886 1.00 0.00 C ATOM 324 CD1 ILE A 23 0.136 3.266 -6.290 1.00 0.00 C ATOM 0 H ILE A 23 4.750 2.066 -5.356 1.00 0.00 H new ATOM 0 HA ILE A 23 2.716 0.523 -4.015 1.00 0.00 H new ATOM 0 HB ILE A 23 1.962 2.665 -4.172 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.118 1.447 -6.819 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.256 1.382 -5.295 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.467 4.233 -6.008 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.945 3.535 -5.305 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.335 2.937 -6.866 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -0.777 2.993 -6.818 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -0.119 3.822 -5.388 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.756 3.888 -6.936 1.00 0.00 H new ATOM 336 N GLN A 24 1.941 -1.071 -5.737 1.00 0.00 N ATOM 337 CA GLN A 24 1.551 -2.094 -6.698 1.00 0.00 C ATOM 338 C GLN A 24 0.078 -1.960 -7.067 1.00 0.00 C ATOM 339 O GLN A 24 -0.311 -2.198 -8.210 1.00 0.00 O ATOM 340 CB GLN A 24 1.821 -3.484 -6.120 1.00 0.00 C ATOM 341 CG GLN A 24 2.980 -4.208 -6.785 1.00 0.00 C ATOM 342 CD GLN A 24 4.244 -3.370 -6.841 1.00 0.00 C ATOM 343 OE1 GLN A 24 5.005 -3.439 -7.806 1.00 0.00 O ATOM 344 NE2 GLN A 24 4.473 -2.571 -5.804 1.00 0.00 N ATOM 0 H GLN A 24 1.601 -1.234 -4.789 1.00 0.00 H new ATOM 0 HA GLN A 24 2.144 -1.959 -7.602 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.026 -3.391 -5.054 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.921 -4.090 -6.219 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.185 -5.131 -6.242 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.692 -4.491 -7.798 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.815 -2.545 -5.025 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.307 -1.983 -5.787 1.00 0.00 H new ATOM 353 N GLY A 25 -0.736 -1.578 -6.088 1.00 0.00 N ATOM 354 CA GLY A 25 -2.158 -1.417 -6.325 1.00 0.00 C ATOM 355 C GLY A 25 -2.830 -0.565 -5.266 1.00 0.00 C ATOM 356 O GLY A 25 -2.383 0.545 -4.977 1.00 0.00 O ATOM 0 H GLY A 25 -0.435 -1.377 -5.134 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.311 -0.962 -7.304 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.632 -2.398 -6.352 1.00 0.00 H new ATOM 360 N THR A 26 -3.907 -1.086 -4.688 1.00 0.00 N ATOM 361 CA THR A 26 -4.644 -0.367 -3.656 1.00 0.00 C ATOM 362 C THR A 26 -4.829 -1.227 -2.413 1.00 0.00 C ATOM 363 O THR A 26 -4.896 -2.454 -2.495 1.00 0.00 O ATOM 364 CB THR A 26 -6.024 0.089 -4.164 1.00 0.00 C ATOM 365 OG1 THR A 26 -6.750 -1.030 -4.687 1.00 0.00 O ATOM 366 CG2 THR A 26 -5.879 1.153 -5.241 1.00 0.00 C ATOM 0 H THR A 26 -4.289 -2.004 -4.917 1.00 0.00 H new ATOM 0 HA THR A 26 -4.053 0.512 -3.400 1.00 0.00 H new ATOM 0 HB THR A 26 -6.572 0.516 -3.324 1.00 0.00 H new ATOM 0 HG1 THR A 26 -7.627 -0.731 -5.006 1.00 0.00 H new ATOM 0 HG21 THR A 26 -6.867 1.460 -5.585 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.353 2.016 -4.832 1.00 0.00 H new ATOM 0 HG23 THR A 26 -5.313 0.747 -6.079 1.00 0.00 H new ATOM 374 N CYS A 27 -4.905 -0.570 -1.263 1.00 0.00 N ATOM 375 CA CYS A 27 -5.075 -1.263 0.010 1.00 0.00 C ATOM 376 C CYS A 27 -6.550 -1.358 0.394 1.00 0.00 C ATOM 377 O CYS A 27 -7.201 -2.373 0.149 1.00 0.00 O ATOM 378 CB CYS A 27 -4.293 -0.542 1.110 1.00 0.00 C ATOM 379 SG CYS A 27 -4.109 -1.501 2.648 1.00 0.00 S ATOM 0 H CYS A 27 -4.852 0.446 -1.184 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.687 -2.276 -0.102 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.302 -0.291 0.731 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.794 0.398 1.339 1.00 0.00 H new ATOM 384 N TYR A 28 -7.065 -0.294 1.004 1.00 0.00 N ATOM 385 CA TYR A 28 -8.460 -0.249 1.434 1.00 0.00 C ATOM 386 C TYR A 28 -9.418 -0.397 0.252 1.00 0.00 C ATOM 387 O TYR A 28 -9.004 -0.727 -0.859 1.00 0.00 O ATOM 388 CB TYR A 28 -8.738 1.060 2.177 1.00 0.00 C ATOM 389 CG TYR A 28 -7.901 1.234 3.424 1.00 0.00 C ATOM 390 CD1 TYR A 28 -7.940 0.294 4.447 1.00 0.00 C ATOM 391 CD2 TYR A 28 -7.070 2.337 3.577 1.00 0.00 C ATOM 392 CE1 TYR A 28 -7.177 0.448 5.587 1.00 0.00 C ATOM 393 CE2 TYR A 28 -6.303 2.498 4.715 1.00 0.00 C ATOM 394 CZ TYR A 28 -6.360 1.551 5.717 1.00 0.00 C ATOM 395 OH TYR A 28 -5.597 1.707 6.851 1.00 0.00 O ATOM 0 H TYR A 28 -6.535 0.552 1.212 1.00 0.00 H new ATOM 0 HA TYR A 28 -8.630 -1.090 2.107 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -8.552 1.897 1.504 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -9.793 1.098 2.449 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.578 -0.572 4.348 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -7.023 3.080 2.794 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -7.220 -0.292 6.373 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -5.662 3.361 4.820 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.077 2.535 6.784 1.00 0.00 H new ATOM 405 N ARG A 29 -10.703 -0.151 0.510 1.00 0.00 N ATOM 406 CA ARG A 29 -11.737 -0.254 -0.518 1.00 0.00 C ATOM 407 C ARG A 29 -11.305 0.430 -1.812 1.00 0.00 C ATOM 408 O ARG A 29 -11.493 -0.110 -2.902 1.00 0.00 O ATOM 409 CB ARG A 29 -13.043 0.365 -0.013 1.00 0.00 C ATOM 410 CG ARG A 29 -13.988 -0.640 0.628 1.00 0.00 C ATOM 411 CD ARG A 29 -14.800 -0.007 1.748 1.00 0.00 C ATOM 412 NE ARG A 29 -15.485 1.207 1.311 1.00 0.00 N ATOM 413 CZ ARG A 29 -16.362 1.871 2.059 1.00 0.00 C ATOM 414 NH1 ARG A 29 -16.662 1.440 3.277 1.00 0.00 N ATOM 415 NH2 ARG A 29 -16.940 2.968 1.589 1.00 0.00 N ATOM 0 H ARG A 29 -11.053 0.123 1.428 1.00 0.00 H new ATOM 0 HA ARG A 29 -11.894 -1.311 -0.730 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -12.809 1.144 0.712 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -13.552 0.848 -0.847 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -14.662 -1.041 -0.129 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -13.415 -1.479 1.022 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -15.534 -0.725 2.114 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -14.141 0.230 2.584 1.00 0.00 H new ATOM 0 HE ARG A 29 -15.279 1.566 0.379 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -16.220 0.597 3.643 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -17.335 1.952 3.848 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -16.712 3.303 0.653 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -17.612 3.476 2.163 1.00 0.00 H new ATOM 429 N GLY A 30 -10.727 1.618 -1.682 1.00 0.00 N ATOM 430 CA GLY A 30 -10.278 2.354 -2.850 1.00 0.00 C ATOM 431 C GLY A 30 -10.029 3.820 -2.556 1.00 0.00 C ATOM 432 O GLY A 30 -10.490 4.694 -3.290 1.00 0.00 O ATOM 0 H GLY A 30 -10.561 2.085 -0.790 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.361 1.903 -3.229 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -11.025 2.267 -3.639 1.00 0.00 H new ATOM 436 N LYS A 31 -9.298 4.089 -1.480 1.00 0.00 N ATOM 437 CA LYS A 31 -8.988 5.461 -1.091 1.00 0.00 C ATOM 438 C LYS A 31 -7.492 5.638 -0.857 1.00 0.00 C ATOM 439 O LYS A 31 -6.981 6.758 -0.859 1.00 0.00 O ATOM 440 CB LYS A 31 -9.764 5.841 0.171 1.00 0.00 C ATOM 441 CG LYS A 31 -11.232 6.135 -0.087 1.00 0.00 C ATOM 442 CD LYS A 31 -11.837 6.969 1.030 1.00 0.00 C ATOM 443 CE LYS A 31 -13.281 6.578 1.298 1.00 0.00 C ATOM 444 NZ LYS A 31 -13.825 7.263 2.503 1.00 0.00 N ATOM 0 H LYS A 31 -8.909 3.377 -0.862 1.00 0.00 H new ATOM 0 HA LYS A 31 -9.287 6.120 -1.906 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.686 5.030 0.895 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -9.300 6.717 0.623 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -11.337 6.663 -1.035 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -11.781 5.198 -0.181 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -11.250 6.842 1.939 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -11.788 8.025 0.764 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -13.892 6.828 0.431 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -13.346 5.498 1.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -14.812 6.971 2.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -13.257 7.005 3.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -13.786 8.293 2.364 1.00 0.00 H new ATOM 458 N ALA A 32 -6.795 4.524 -0.657 1.00 0.00 N ATOM 459 CA ALA A 32 -5.356 4.553 -0.423 1.00 0.00 C ATOM 460 C ALA A 32 -4.649 3.470 -1.227 1.00 0.00 C ATOM 461 O ALA A 32 -5.202 2.397 -1.464 1.00 0.00 O ATOM 462 CB ALA A 32 -5.058 4.392 1.060 1.00 0.00 C ATOM 0 H ALA A 32 -7.204 3.590 -0.652 1.00 0.00 H new ATOM 0 HA ALA A 32 -4.978 5.520 -0.754 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -3.980 4.416 1.219 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.525 5.206 1.615 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.456 3.439 1.410 1.00 0.00 H new ATOM 468 N LYS A 33 -3.423 3.763 -1.643 1.00 0.00 N ATOM 469 CA LYS A 33 -2.632 2.820 -2.422 1.00 0.00 C ATOM 470 C LYS A 33 -1.772 1.954 -1.512 1.00 0.00 C ATOM 471 O LYS A 33 -1.334 2.393 -0.448 1.00 0.00 O ATOM 472 CB LYS A 33 -1.750 3.569 -3.423 1.00 0.00 C ATOM 473 CG LYS A 33 -1.116 4.829 -2.854 1.00 0.00 C ATOM 474 CD LYS A 33 0.401 4.782 -2.943 1.00 0.00 C ATOM 475 CE LYS A 33 0.976 3.699 -2.047 1.00 0.00 C ATOM 476 NZ LYS A 33 1.770 4.270 -0.925 1.00 0.00 N ATOM 0 H LYS A 33 -2.954 4.649 -1.453 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.316 2.171 -2.969 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.962 2.901 -3.771 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -2.349 3.835 -4.294 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.486 5.700 -3.396 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.416 4.950 -1.813 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.701 4.600 -3.975 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.814 5.750 -2.657 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.165 3.092 -1.645 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.608 3.036 -2.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.725 3.859 -0.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.836 5.302 -1.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.304 4.049 -0.022 1.00 0.00 H new ATOM 490 N CYS A 34 -1.540 0.719 -1.937 1.00 0.00 N ATOM 491 CA CYS A 34 -0.736 -0.219 -1.163 1.00 0.00 C ATOM 492 C CYS A 34 0.722 -0.203 -1.615 1.00 0.00 C ATOM 493 O CYS A 34 1.017 -0.384 -2.797 1.00 0.00 O ATOM 494 CB CYS A 34 -1.303 -1.633 -1.293 1.00 0.00 C ATOM 495 SG CYS A 34 -1.632 -2.452 0.300 1.00 0.00 S ATOM 0 H CYS A 34 -1.898 0.343 -2.815 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.774 0.091 -0.119 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.230 -1.590 -1.865 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.603 -2.242 -1.865 1.00 0.00 H new ATOM 500 N CYS A 35 1.629 0.005 -0.664 1.00 0.00 N ATOM 501 CA CYS A 35 3.059 0.034 -0.957 1.00 0.00 C ATOM 502 C CYS A 35 3.792 -1.008 -0.126 1.00 0.00 C ATOM 503 O CYS A 35 3.439 -1.251 1.027 1.00 0.00 O ATOM 504 CB CYS A 35 3.638 1.423 -0.677 1.00 0.00 C ATOM 505 SG CYS A 35 3.922 2.424 -2.171 1.00 0.00 S ATOM 0 H CYS A 35 1.398 0.156 0.318 1.00 0.00 H new ATOM 0 HA CYS A 35 3.195 -0.196 -2.014 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.959 1.961 -0.015 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.582 1.311 -0.143 1.00 0.00 H new ATOM 510 N LYS A 36 4.810 -1.623 -0.716 1.00 0.00 N ATOM 511 CA LYS A 36 5.588 -2.643 -0.021 1.00 0.00 C ATOM 512 C LYS A 36 6.905 -2.915 -0.742 1.00 0.00 C ATOM 513 O LYS A 36 7.815 -3.494 -0.112 1.00 0.00 O ATOM 514 CB LYS A 36 4.771 -3.933 0.109 1.00 0.00 C ATOM 515 CG LYS A 36 4.902 -4.877 -1.078 1.00 0.00 C ATOM 516 CD LYS A 36 3.649 -4.866 -1.938 1.00 0.00 C ATOM 517 CE LYS A 36 3.936 -4.329 -3.329 1.00 0.00 C ATOM 518 NZ LYS A 36 5.004 -5.111 -4.015 1.00 0.00 N ATOM 519 OXT LYS A 36 7.014 -2.548 -1.931 1.00 0.00 O ATOM 0 H LYS A 36 5.116 -1.435 -1.671 1.00 0.00 H new ATOM 0 HA LYS A 36 5.823 -2.272 0.977 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.083 -4.458 1.012 1.00 0.00 H new ATOM 0 HB3 LYS A 36 3.720 -3.673 0.238 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.762 -4.587 -1.682 1.00 0.00 H new ATOM 0 HG3 LYS A 36 5.090 -5.889 -0.720 1.00 0.00 H new ATOM 0 HD2 LYS A 36 3.248 -5.877 -2.012 1.00 0.00 H new ATOM 0 HD3 LYS A 36 2.884 -4.254 -1.461 1.00 0.00 H new ATOM 0 HE2 LYS A 36 3.024 -4.358 -3.925 1.00 0.00 H new ATOM 0 HE3 LYS A 36 4.238 -3.284 -3.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 5.896 -4.577 -3.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.132 -6.023 -3.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.730 -5.279 -5.004 1.00 0.00 H new