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= -0.152 K(o=-3,f=-1.7) USER MOD Set 1.2: A 36 LYS NZ :NH3+ -109:sc= -2.86! (180deg=-2.26!) USER MOD Set 2.1: A 4 ASN : amide:sc= 0 X(o=0,f=0.48) USER MOD Set 2.2: A 7 SER OG : rot -130:sc= 0 USER MOD Single : A 2 HIS : no HD1:sc= -0.222 X(o=-0.22,f=-0.00029) 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 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.994 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+ -138:sc= -0.578 (180deg=-1.08) USER MOD ----------------------------------------------------------------- ATOM 15 N HIS A 2 7.664 -5.479 0.294 1.00 0.00 N ATOM 16 CA HIS A 2 6.353 -5.195 -0.281 1.00 0.00 C ATOM 17 C HIS A 2 5.292 -6.144 0.274 1.00 0.00 C ATOM 18 O HIS A 2 5.265 -7.327 -0.065 1.00 0.00 O ATOM 19 CB HIS A 2 6.416 -5.305 -1.809 1.00 0.00 C ATOM 20 CG HIS A 2 5.079 -5.486 -2.464 1.00 0.00 C ATOM 21 ND1 HIS A 2 4.740 -6.614 -3.181 1.00 0.00 N ATOM 22 CD2 HIS A 2 3.994 -4.676 -2.504 1.00 0.00 C ATOM 23 CE1 HIS A 2 3.505 -6.490 -3.635 1.00 0.00 C ATOM 24 NE2 HIS A 2 3.031 -5.325 -3.237 1.00 0.00 N ATOM 0 HA HIS A 2 6.072 -4.178 -0.007 1.00 0.00 H new ATOM 0 HB2 HIS A 2 6.886 -4.406 -2.208 1.00 0.00 H new ATOM 0 HB3 HIS A 2 7.057 -6.145 -2.076 1.00 0.00 H new ATOM 0 HD2 HIS A 2 3.903 -3.702 -2.045 1.00 0.00 H new ATOM 0 HE1 HIS A 2 2.974 -7.218 -4.230 1.00 0.00 H new ATOM 0 HE2 HIS A 2 2.099 -4.964 -3.441 1.00 0.00 H new ATOM 33 N TYR A 3 4.416 -5.613 1.122 1.00 0.00 N ATOM 34 CA TYR A 3 3.348 -6.405 1.717 1.00 0.00 C ATOM 35 C TYR A 3 2.395 -6.911 0.640 1.00 0.00 C ATOM 36 O TYR A 3 2.330 -6.349 -0.453 1.00 0.00 O ATOM 37 CB TYR A 3 2.580 -5.564 2.737 1.00 0.00 C ATOM 38 CG TYR A 3 1.964 -6.373 3.854 1.00 0.00 C ATOM 39 CD1 TYR A 3 0.704 -6.939 3.714 1.00 0.00 C ATOM 40 CD2 TYR A 3 2.643 -6.569 5.048 1.00 0.00 C ATOM 41 CE1 TYR A 3 0.138 -7.679 4.734 1.00 0.00 C ATOM 42 CE2 TYR A 3 2.085 -7.307 6.072 1.00 0.00 C ATOM 43 CZ TYR A 3 0.832 -7.860 5.911 1.00 0.00 C ATOM 44 OH TYR A 3 0.272 -8.597 6.930 1.00 0.00 O ATOM 0 H TYR A 3 4.426 -4.635 1.412 1.00 0.00 H new ATOM 0 HA TYR A 3 3.792 -7.263 2.221 1.00 0.00 H new ATOM 0 HB2 TYR A 3 3.256 -4.824 3.167 1.00 0.00 H new ATOM 0 HB3 TYR A 3 1.792 -5.015 2.222 1.00 0.00 H new ATOM 0 HD1 TYR A 3 0.158 -6.799 2.793 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.624 -6.137 5.178 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -0.843 -8.113 4.610 1.00 0.00 H new ATOM 0 HE2 TYR A 3 2.627 -7.451 6.995 1.00 0.00 H new ATOM 0 HH TYR A 3 0.891 -8.629 7.689 1.00 0.00 H new ATOM 54 N ASN A 4 1.656 -7.971 0.952 1.00 0.00 N ATOM 55 CA ASN A 4 0.708 -8.540 0.005 1.00 0.00 C ATOM 56 C ASN A 4 -0.433 -7.565 -0.261 1.00 0.00 C ATOM 57 O ASN A 4 -1.481 -7.622 0.383 1.00 0.00 O ATOM 58 CB ASN A 4 0.162 -9.869 0.530 1.00 0.00 C ATOM 59 CG ASN A 4 0.654 -11.053 -0.280 1.00 0.00 C ATOM 60 OD1 ASN A 4 1.851 -11.198 -0.524 1.00 0.00 O ATOM 61 ND2 ASN A 4 -0.271 -11.908 -0.700 1.00 0.00 N ATOM 0 H ASN A 4 1.696 -8.451 1.851 1.00 0.00 H new ATOM 0 HA ASN A 4 1.229 -8.725 -0.934 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.459 -9.995 1.571 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.928 -9.845 0.510 1.00 0.00 H new ATOM 0 HD21 ASN A 4 0.000 -12.724 -1.248 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -1.253 -11.749 -0.474 1.00 0.00 H new ATOM 68 N CYS A 5 -0.211 -6.668 -1.214 1.00 0.00 N ATOM 69 CA CYS A 5 -1.204 -5.664 -1.580 1.00 0.00 C ATOM 70 C CYS A 5 -1.838 -5.993 -2.927 1.00 0.00 C ATOM 71 O CYS A 5 -2.985 -6.437 -2.992 1.00 0.00 O ATOM 72 CB CYS A 5 -0.553 -4.281 -1.638 1.00 0.00 C ATOM 73 SG CYS A 5 -1.293 -3.064 -0.505 1.00 0.00 S ATOM 0 H CYS A 5 0.654 -6.615 -1.751 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.986 -5.664 -0.821 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.507 -4.380 -1.406 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.622 -3.901 -2.657 1.00 0.00 H new ATOM 78 N VAL A 6 -1.080 -5.771 -3.998 1.00 0.00 N ATOM 79 CA VAL A 6 -1.554 -6.041 -5.350 1.00 0.00 C ATOM 80 C VAL A 6 -2.061 -7.475 -5.480 1.00 0.00 C ATOM 81 O VAL A 6 -2.894 -7.774 -6.336 1.00 0.00 O ATOM 82 CB VAL A 6 -0.440 -5.797 -6.389 1.00 0.00 C ATOM 83 CG1 VAL A 6 0.728 -6.744 -6.157 1.00 0.00 C ATOM 84 CG2 VAL A 6 -0.980 -5.941 -7.804 1.00 0.00 C ATOM 0 H VAL A 6 -0.130 -5.403 -3.953 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.378 -5.354 -5.544 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.079 -4.776 -6.268 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.503 -6.555 -6.900 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.135 -6.582 -5.159 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.384 -7.775 -6.245 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.177 -5.765 -8.520 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.375 -6.948 -7.942 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.776 -5.214 -7.965 1.00 0.00 H new ATOM 94 N SER A 7 -1.547 -8.352 -4.621 1.00 0.00 N ATOM 95 CA SER A 7 -1.935 -9.761 -4.623 1.00 0.00 C ATOM 96 C SER A 7 -3.449 -9.920 -4.732 1.00 0.00 C ATOM 97 O SER A 7 -3.947 -10.630 -5.606 1.00 0.00 O ATOM 98 CB SER A 7 -1.432 -10.448 -3.352 1.00 0.00 C ATOM 99 OG SER A 7 -0.463 -11.436 -3.654 1.00 0.00 O ATOM 0 H SER A 7 -0.857 -8.110 -3.910 1.00 0.00 H new ATOM 0 HA SER A 7 -1.479 -10.232 -5.494 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.001 -9.706 -2.680 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.270 -10.905 -2.826 1.00 0.00 H new ATOM 0 HG SER A 7 -0.699 -12.274 -3.203 1.00 0.00 H new ATOM 105 N SER A 8 -4.176 -9.256 -3.839 1.00 0.00 N ATOM 106 CA SER A 8 -5.633 -9.325 -3.834 1.00 0.00 C ATOM 107 C SER A 8 -6.238 -8.150 -4.595 1.00 0.00 C ATOM 108 O SER A 8 -7.306 -8.271 -5.196 1.00 0.00 O ATOM 109 CB SER A 8 -6.157 -9.339 -2.396 1.00 0.00 C ATOM 110 OG SER A 8 -5.817 -10.548 -1.740 1.00 0.00 O ATOM 0 H SER A 8 -3.780 -8.664 -3.109 1.00 0.00 H new ATOM 0 HA SER A 8 -5.929 -10.248 -4.333 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.742 -8.494 -1.846 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.240 -9.216 -2.399 1.00 0.00 H new ATOM 0 HG SER A 8 -6.162 -10.531 -0.823 1.00 0.00 H new ATOM 116 N GLY A 9 -5.549 -7.015 -4.564 1.00 0.00 N ATOM 117 CA GLY A 9 -6.031 -5.832 -5.254 1.00 0.00 C ATOM 118 C GLY A 9 -5.652 -4.551 -4.538 1.00 0.00 C ATOM 119 O GLY A 9 -6.513 -3.730 -4.222 1.00 0.00 O ATOM 0 H GLY A 9 -4.664 -6.892 -4.073 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.625 -5.814 -6.265 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.116 -5.886 -5.347 1.00 0.00 H new ATOM 123 N GLY A 10 -4.359 -4.381 -4.280 1.00 0.00 N ATOM 124 CA GLY A 10 -3.890 -3.190 -3.597 1.00 0.00 C ATOM 125 C GLY A 10 -2.835 -2.442 -4.387 1.00 0.00 C ATOM 126 O GLY A 10 -2.387 -2.908 -5.435 1.00 0.00 O ATOM 0 H GLY A 10 -3.628 -5.047 -4.532 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.735 -2.528 -3.408 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.481 -3.470 -2.626 1.00 0.00 H new ATOM 130 N GLN A 11 -2.439 -1.277 -3.883 1.00 0.00 N ATOM 131 CA GLN A 11 -1.430 -0.458 -4.547 1.00 0.00 C ATOM 132 C GLN A 11 -0.637 0.358 -3.532 1.00 0.00 C ATOM 133 O GLN A 11 -1.111 0.626 -2.429 1.00 0.00 O ATOM 134 CB GLN A 11 -2.090 0.474 -5.564 1.00 0.00 C ATOM 135 CG GLN A 11 -1.195 0.819 -6.743 1.00 0.00 C ATOM 136 CD GLN A 11 -1.983 1.232 -7.970 1.00 0.00 C ATOM 137 OE1 GLN A 11 -2.637 2.275 -7.980 1.00 0.00 O ATOM 138 NE2 GLN A 11 -1.925 0.414 -9.015 1.00 0.00 N ATOM 0 H GLN A 11 -2.801 -0.879 -3.017 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.742 -1.124 -5.067 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.002 0.006 -5.935 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.386 1.395 -5.062 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -0.521 1.627 -6.459 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.574 -0.043 -6.987 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.370 -0.441 -8.964 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.435 0.640 -9.869 1.00 0.00 H new ATOM 147 N CYS A 12 0.575 0.747 -3.915 1.00 0.00 N ATOM 148 CA CYS A 12 1.439 1.532 -3.040 1.00 0.00 C ATOM 149 C CYS A 12 1.356 3.018 -3.378 1.00 0.00 C ATOM 150 O CYS A 12 1.468 3.408 -4.541 1.00 0.00 O ATOM 151 CB CYS A 12 2.887 1.051 -3.154 1.00 0.00 C ATOM 152 SG CYS A 12 3.054 -0.702 -3.628 1.00 0.00 S ATOM 0 H CYS A 12 0.981 0.531 -4.825 1.00 0.00 H new ATOM 0 HA CYS A 12 1.096 1.393 -2.015 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.406 1.666 -3.889 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.387 1.207 -2.198 1.00 0.00 H new ATOM 157 N LEU A 13 1.160 3.842 -2.353 1.00 0.00 N ATOM 158 CA LEU A 13 1.062 5.286 -2.538 1.00 0.00 C ATOM 159 C LEU A 13 1.892 6.025 -1.494 1.00 0.00 C ATOM 160 O LEU A 13 1.851 5.697 -0.308 1.00 0.00 O ATOM 161 CB LEU A 13 -0.398 5.733 -2.454 1.00 0.00 C ATOM 162 CG LEU A 13 -1.225 5.479 -3.714 1.00 0.00 C ATOM 163 CD1 LEU A 13 -2.231 4.363 -3.475 1.00 0.00 C ATOM 164 CD2 LEU A 13 -1.932 6.753 -4.152 1.00 0.00 C ATOM 0 H LEU A 13 1.066 3.534 -1.385 1.00 0.00 H new ATOM 0 HA LEU A 13 1.453 5.529 -3.526 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.872 5.220 -1.617 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.423 6.799 -2.230 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.552 5.168 -4.513 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.811 4.196 -4.382 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.703 3.448 -3.208 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.901 4.645 -2.663 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.516 6.554 -5.050 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.594 7.093 -3.356 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.192 7.525 -4.364 1.00 0.00 H new ATOM 176 N TYR A 14 2.647 7.023 -1.943 1.00 0.00 N ATOM 177 CA TYR A 14 3.489 7.810 -1.048 1.00 0.00 C ATOM 178 C TYR A 14 2.656 8.486 0.038 1.00 0.00 C ATOM 179 O TYR A 14 3.145 8.740 1.139 1.00 0.00 O ATOM 180 CB TYR A 14 4.265 8.865 -1.840 1.00 0.00 C ATOM 181 CG TYR A 14 4.985 8.314 -3.051 1.00 0.00 C ATOM 182 CD1 TYR A 14 6.073 7.462 -2.909 1.00 0.00 C ATOM 183 CD2 TYR A 14 4.577 8.649 -4.336 1.00 0.00 C ATOM 184 CE1 TYR A 14 6.734 6.959 -4.014 1.00 0.00 C ATOM 185 CE2 TYR A 14 5.233 8.149 -5.446 1.00 0.00 C ATOM 186 CZ TYR A 14 6.310 7.305 -5.279 1.00 0.00 C ATOM 187 OH TYR A 14 6.967 6.806 -6.381 1.00 0.00 O ATOM 0 H TYR A 14 2.693 7.306 -2.922 1.00 0.00 H new ATOM 0 HA TYR A 14 4.194 7.131 -0.568 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.574 9.644 -2.163 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.993 9.338 -1.181 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.408 7.188 -1.919 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.734 9.311 -4.470 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.579 6.298 -3.887 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.903 8.418 -6.439 1.00 0.00 H new ATOM 0 HH TYR A 14 6.543 7.146 -7.196 1.00 0.00 H new ATOM 197 N SER A 15 1.398 8.778 -0.280 1.00 0.00 N ATOM 198 CA SER A 15 0.501 9.429 0.670 1.00 0.00 C ATOM 199 C SER A 15 -0.545 8.451 1.199 1.00 0.00 C ATOM 200 O SER A 15 -0.685 7.340 0.687 1.00 0.00 O ATOM 201 CB SER A 15 -0.190 10.625 0.013 1.00 0.00 C ATOM 202 OG SER A 15 0.758 11.560 -0.473 1.00 0.00 O ATOM 0 H SER A 15 0.977 8.575 -1.187 1.00 0.00 H new ATOM 0 HA SER A 15 1.100 9.778 1.511 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.818 10.280 -0.808 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.847 11.111 0.735 1.00 0.00 H new ATOM 0 HG SER A 15 0.290 12.314 -0.890 1.00 0.00 H new ATOM 208 N ALA A 16 -1.274 8.877 2.229 1.00 0.00 N ATOM 209 CA ALA A 16 -2.310 8.050 2.838 1.00 0.00 C ATOM 210 C ALA A 16 -3.292 7.531 1.797 1.00 0.00 C ATOM 211 O ALA A 16 -3.474 8.134 0.739 1.00 0.00 O ATOM 212 CB ALA A 16 -3.046 8.836 3.913 1.00 0.00 C ATOM 0 H ALA A 16 -1.164 9.795 2.660 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.824 7.188 3.296 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.817 8.208 4.360 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.340 9.148 4.683 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.509 9.716 3.467 1.00 0.00 H new ATOM 218 N CYS A 17 -3.914 6.401 2.113 1.00 0.00 N ATOM 219 CA CYS A 17 -4.883 5.765 1.224 1.00 0.00 C ATOM 220 C CYS A 17 -5.867 6.780 0.645 1.00 0.00 C ATOM 221 O CYS A 17 -6.408 7.615 1.370 1.00 0.00 O ATOM 222 CB CYS A 17 -5.653 4.680 1.976 1.00 0.00 C ATOM 223 SG CYS A 17 -4.604 3.356 2.653 1.00 0.00 S ATOM 0 H CYS A 17 -3.763 5.900 2.989 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.329 5.319 0.398 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.207 5.143 2.793 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.387 4.238 1.303 1.00 0.00 H new ATOM 228 N PRO A 18 -6.121 6.714 -0.676 1.00 0.00 N ATOM 229 CA PRO A 18 -7.052 7.622 -1.343 1.00 0.00 C ATOM 230 C PRO A 18 -8.506 7.236 -1.082 1.00 0.00 C ATOM 231 O PRO A 18 -9.174 7.838 -0.240 1.00 0.00 O ATOM 232 CB PRO A 18 -6.701 7.461 -2.822 1.00 0.00 C ATOM 233 CG PRO A 18 -6.165 6.074 -2.941 1.00 0.00 C ATOM 234 CD PRO A 18 -5.526 5.741 -1.616 1.00 0.00 C ATOM 0 HA PRO A 18 -6.962 8.648 -0.987 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.578 7.601 -3.454 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.962 8.198 -3.135 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.963 5.369 -3.174 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.437 6.009 -3.749 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.740 4.715 -1.317 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.441 5.841 -1.660 1.00 0.00 H new ATOM 242 N ILE A 19 -8.987 6.224 -1.803 1.00 0.00 N ATOM 243 CA ILE A 19 -10.355 5.741 -1.647 1.00 0.00 C ATOM 244 C ILE A 19 -10.634 5.330 -0.196 1.00 0.00 C ATOM 245 O ILE A 19 -9.813 5.560 0.692 1.00 0.00 O ATOM 246 CB ILE A 19 -10.626 4.560 -2.604 1.00 0.00 C ATOM 247 CG1 ILE A 19 -12.112 4.479 -2.958 1.00 0.00 C ATOM 248 CG2 ILE A 19 -10.142 3.245 -2.007 1.00 0.00 C ATOM 249 CD1 ILE A 19 -12.370 4.029 -4.380 1.00 0.00 C ATOM 0 H ILE A 19 -8.444 5.721 -2.505 1.00 0.00 H new ATOM 0 HA ILE A 19 -11.030 6.558 -1.902 1.00 0.00 H new ATOM 0 HB ILE A 19 -10.064 4.738 -3.521 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -12.604 3.789 -2.272 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -12.567 5.458 -2.807 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -10.346 2.432 -2.704 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -9.069 3.303 -1.821 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -10.663 3.058 -1.068 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -13.444 3.994 -4.561 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -11.907 4.731 -5.073 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -11.944 3.037 -4.531 1.00 0.00 H new ATOM 261 N PHE A 20 -11.793 4.722 0.042 1.00 0.00 N ATOM 262 CA PHE A 20 -12.167 4.287 1.386 1.00 0.00 C ATOM 263 C PHE A 20 -11.453 2.991 1.774 1.00 0.00 C ATOM 264 O PHE A 20 -12.052 2.098 2.374 1.00 0.00 O ATOM 265 CB PHE A 20 -13.684 4.095 1.482 1.00 0.00 C ATOM 266 CG PHE A 20 -14.305 3.513 0.242 1.00 0.00 C ATOM 267 CD1 PHE A 20 -13.867 2.301 -0.269 1.00 0.00 C ATOM 268 CD2 PHE A 20 -15.330 4.179 -0.411 1.00 0.00 C ATOM 269 CE1 PHE A 20 -14.439 1.765 -1.407 1.00 0.00 C ATOM 270 CE2 PHE A 20 -15.906 3.647 -1.549 1.00 0.00 C ATOM 271 CZ PHE A 20 -15.460 2.438 -2.047 1.00 0.00 C ATOM 0 H PHE A 20 -12.489 4.519 -0.676 1.00 0.00 H new ATOM 0 HA PHE A 20 -11.858 5.066 2.083 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -13.905 3.443 2.327 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -14.150 5.058 1.692 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -13.069 1.769 0.228 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -15.683 5.124 -0.026 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -14.087 0.820 -1.795 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -16.704 4.176 -2.049 1.00 0.00 H new ATOM 0 HZ PHE A 20 -15.910 2.020 -2.936 1.00 0.00 H new ATOM 281 N THR A 21 -10.171 2.895 1.432 1.00 0.00 N ATOM 282 CA THR A 21 -9.378 1.711 1.749 1.00 0.00 C ATOM 283 C THR A 21 -8.707 1.854 3.112 1.00 0.00 C ATOM 284 O THR A 21 -9.056 2.738 3.894 1.00 0.00 O ATOM 285 CB THR A 21 -8.295 1.460 0.682 1.00 0.00 C ATOM 286 OG1 THR A 21 -7.979 2.684 0.007 1.00 0.00 O ATOM 287 CG2 THR A 21 -8.758 0.422 -0.329 1.00 0.00 C ATOM 0 H THR A 21 -9.659 3.624 0.935 1.00 0.00 H new ATOM 0 HA THR A 21 -10.063 0.863 1.768 1.00 0.00 H new ATOM 0 HB THR A 21 -7.405 1.081 1.184 1.00 0.00 H new ATOM 0 HG1 THR A 21 -7.289 2.516 -0.668 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.976 0.263 -1.071 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.968 -0.517 0.184 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.662 0.775 -0.825 1.00 0.00 H new ATOM 295 N LYS A 22 -7.735 0.986 3.388 1.00 0.00 N ATOM 296 CA LYS A 22 -7.012 1.029 4.654 1.00 0.00 C ATOM 297 C LYS A 22 -5.584 0.519 4.478 1.00 0.00 C ATOM 298 O LYS A 22 -5.359 -0.556 3.922 1.00 0.00 O ATOM 299 CB LYS A 22 -7.753 0.219 5.730 1.00 0.00 C ATOM 300 CG LYS A 22 -7.524 -1.284 5.657 1.00 0.00 C ATOM 301 CD LYS A 22 -8.480 -1.950 4.681 1.00 0.00 C ATOM 302 CE LYS A 22 -9.609 -2.664 5.408 1.00 0.00 C ATOM 303 NZ LYS A 22 -9.522 -4.143 5.253 1.00 0.00 N ATOM 0 H LYS A 22 -7.432 0.247 2.753 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.963 2.067 4.984 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.442 0.574 6.713 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.822 0.416 5.643 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -6.496 -1.481 5.352 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.652 -1.720 6.648 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.896 -1.200 4.008 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.934 -2.664 4.064 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.578 -2.408 6.467 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.567 -2.314 5.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.309 -4.592 5.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.577 -4.390 4.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.619 -4.480 5.643 1.00 0.00 H new ATOM 317 N ILE A 23 -4.619 1.308 4.940 1.00 0.00 N ATOM 318 CA ILE A 23 -3.213 0.942 4.823 1.00 0.00 C ATOM 319 C ILE A 23 -2.829 -0.090 5.880 1.00 0.00 C ATOM 320 O ILE A 23 -3.016 0.130 7.076 1.00 0.00 O ATOM 321 CB ILE A 23 -2.289 2.178 4.942 1.00 0.00 C ATOM 322 CG1 ILE A 23 -0.848 1.746 5.273 1.00 0.00 C ATOM 323 CG2 ILE A 23 -2.831 3.149 5.986 1.00 0.00 C ATOM 324 CD1 ILE A 23 -0.043 2.774 6.048 1.00 0.00 C ATOM 0 H ILE A 23 -4.785 2.204 5.398 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.078 0.507 3.833 1.00 0.00 H new ATOM 0 HB ILE A 23 -2.269 2.694 3.982 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -0.883 0.821 5.849 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.327 1.522 4.342 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -2.170 4.013 6.058 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -3.828 3.478 5.694 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -2.883 2.651 6.954 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.958 2.385 6.237 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.028 3.694 5.467 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -0.536 2.982 6.997 1.00 0.00 H new ATOM 336 N GLN A 24 -2.290 -1.217 5.424 1.00 0.00 N ATOM 337 CA GLN A 24 -1.876 -2.289 6.322 1.00 0.00 C ATOM 338 C GLN A 24 -0.399 -2.160 6.679 1.00 0.00 C ATOM 339 O GLN A 24 -0.040 -2.064 7.853 1.00 0.00 O ATOM 340 CB GLN A 24 -2.138 -3.649 5.675 1.00 0.00 C ATOM 341 CG GLN A 24 -3.327 -4.387 6.269 1.00 0.00 C ATOM 342 CD GLN A 24 -3.717 -5.609 5.461 1.00 0.00 C ATOM 343 OE1 GLN A 24 -2.976 -6.590 5.400 1.00 0.00 O ATOM 344 NE2 GLN A 24 -4.887 -5.555 4.836 1.00 0.00 N ATOM 0 H GLN A 24 -2.130 -1.411 4.436 1.00 0.00 H new ATOM 0 HA GLN A 24 -2.460 -2.209 7.239 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.305 -3.508 4.607 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.247 -4.269 5.779 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.089 -4.691 7.288 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -4.178 -3.709 6.329 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -5.469 -4.721 4.914 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.204 -6.347 4.277 1.00 0.00 H new ATOM 353 N GLY A 25 0.453 -2.160 5.657 1.00 0.00 N ATOM 354 CA GLY A 25 1.883 -2.043 5.878 1.00 0.00 C ATOM 355 C GLY A 25 2.542 -1.078 4.912 1.00 0.00 C ATOM 356 O GLY A 25 1.924 -0.105 4.479 1.00 0.00 O ATOM 0 H GLY A 25 0.177 -2.239 4.678 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.063 -1.709 6.900 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.345 -3.025 5.777 1.00 0.00 H new ATOM 360 N THR A 26 3.800 -1.346 4.573 1.00 0.00 N ATOM 361 CA THR A 26 4.542 -0.493 3.652 1.00 0.00 C ATOM 362 C THR A 26 4.968 -1.263 2.408 1.00 0.00 C ATOM 363 O THR A 26 5.242 -2.461 2.468 1.00 0.00 O ATOM 364 CB THR A 26 5.790 0.110 4.321 1.00 0.00 C ATOM 365 OG1 THR A 26 6.271 -0.767 5.346 1.00 0.00 O ATOM 366 CG2 THR A 26 5.477 1.473 4.919 1.00 0.00 C ATOM 0 H THR A 26 4.326 -2.147 4.923 1.00 0.00 H new ATOM 0 HA THR A 26 3.869 0.315 3.363 1.00 0.00 H new ATOM 0 HB THR A 26 6.560 0.232 3.559 1.00 0.00 H new ATOM 0 HG1 THR A 26 7.066 -0.376 5.765 1.00 0.00 H new ATOM 0 HG21 THR A 26 6.374 1.880 5.386 1.00 0.00 H new ATOM 0 HG22 THR A 26 5.140 2.147 4.131 1.00 0.00 H new ATOM 0 HG23 THR A 26 4.692 1.370 5.668 1.00 0.00 H new ATOM 374 N CYS A 27 5.016 -0.560 1.283 1.00 0.00 N ATOM 375 CA CYS A 27 5.402 -1.165 0.013 1.00 0.00 C ATOM 376 C CYS A 27 6.923 -1.204 -0.134 1.00 0.00 C ATOM 377 O CYS A 27 7.576 -2.129 0.350 1.00 0.00 O ATOM 378 CB CYS A 27 4.774 -0.392 -1.149 1.00 0.00 C ATOM 379 SG CYS A 27 4.780 -1.288 -2.734 1.00 0.00 S ATOM 0 H CYS A 27 4.792 0.433 1.224 1.00 0.00 H new ATOM 0 HA CYS A 27 5.035 -2.191 -0.004 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.745 -0.142 -0.890 1.00 0.00 H new ATOM 0 HB3 CYS A 27 5.309 0.549 -1.275 1.00 0.00 H new ATOM 384 N TYR A 28 7.480 -0.198 -0.808 1.00 0.00 N ATOM 385 CA TYR A 28 8.923 -0.115 -1.020 1.00 0.00 C ATOM 386 C TYR A 28 9.679 -0.016 0.306 1.00 0.00 C ATOM 387 O TYR A 28 9.178 -0.425 1.353 1.00 0.00 O ATOM 388 CB TYR A 28 9.258 1.087 -1.906 1.00 0.00 C ATOM 389 CG TYR A 28 8.327 1.250 -3.088 1.00 0.00 C ATOM 390 CD1 TYR A 28 8.216 0.256 -4.053 1.00 0.00 C ATOM 391 CD2 TYR A 28 7.559 2.397 -3.236 1.00 0.00 C ATOM 392 CE1 TYR A 28 7.365 0.402 -5.133 1.00 0.00 C ATOM 393 CE2 TYR A 28 6.706 2.551 -4.313 1.00 0.00 C ATOM 394 CZ TYR A 28 6.612 1.551 -5.258 1.00 0.00 C ATOM 395 OH TYR A 28 5.762 1.699 -6.330 1.00 0.00 O ATOM 0 H TYR A 28 6.951 0.572 -1.217 1.00 0.00 H new ATOM 0 HA TYR A 28 9.240 -1.030 -1.520 1.00 0.00 H new ATOM 0 HB2 TYR A 28 9.225 1.993 -1.301 1.00 0.00 H new ATOM 0 HB3 TYR A 28 10.280 0.984 -2.271 1.00 0.00 H new ATOM 0 HD1 TYR A 28 8.804 -0.645 -3.958 1.00 0.00 H new ATOM 0 HD2 TYR A 28 7.629 3.182 -2.498 1.00 0.00 H new ATOM 0 HE1 TYR A 28 7.290 -0.379 -5.875 1.00 0.00 H new ATOM 0 HE2 TYR A 28 6.116 3.450 -4.414 1.00 0.00 H new ATOM 0 HH TYR A 28 5.305 2.564 -6.268 1.00 0.00 H new ATOM 405 N ARG A 29 10.891 0.535 0.249 1.00 0.00 N ATOM 406 CA ARG A 29 11.725 0.694 1.437 1.00 0.00 C ATOM 407 C ARG A 29 10.946 1.354 2.571 1.00 0.00 C ATOM 408 O ARG A 29 11.143 1.031 3.743 1.00 0.00 O ATOM 409 CB ARG A 29 12.963 1.529 1.106 1.00 0.00 C ATOM 410 CG ARG A 29 14.269 0.768 1.264 1.00 0.00 C ATOM 411 CD ARG A 29 15.271 1.154 0.188 1.00 0.00 C ATOM 412 NE ARG A 29 15.748 2.526 0.352 1.00 0.00 N ATOM 413 CZ ARG A 29 15.952 3.363 -0.661 1.00 0.00 C ATOM 414 NH1 ARG A 29 15.723 2.970 -1.907 1.00 0.00 N ATOM 415 NH2 ARG A 29 16.385 4.595 -0.428 1.00 0.00 N ATOM 0 H ARG A 29 11.317 0.880 -0.611 1.00 0.00 H new ATOM 0 HA ARG A 29 12.036 -0.298 1.764 1.00 0.00 H new ATOM 0 HB2 ARG A 29 12.884 1.890 0.081 1.00 0.00 H new ATOM 0 HB3 ARG A 29 12.983 2.407 1.752 1.00 0.00 H new ATOM 0 HG2 ARG A 29 14.693 0.971 2.247 1.00 0.00 H new ATOM 0 HG3 ARG A 29 14.075 -0.304 1.215 1.00 0.00 H new ATOM 0 HD2 ARG A 29 16.118 0.469 0.219 1.00 0.00 H new ATOM 0 HD3 ARG A 29 14.809 1.045 -0.793 1.00 0.00 H new ATOM 0 HE ARG A 29 15.935 2.860 1.297 1.00 0.00 H new ATOM 0 HH11 ARG A 29 15.390 2.024 -2.090 1.00 0.00 H new ATOM 0 HH12 ARG A 29 15.880 3.614 -2.682 1.00 0.00 H new ATOM 0 HH21 ARG A 29 16.562 4.901 0.529 1.00 0.00 H new ATOM 0 HH22 ARG A 29 16.541 5.236 -1.206 1.00 0.00 H new ATOM 429 N GLY A 30 10.061 2.277 2.213 1.00 0.00 N ATOM 430 CA GLY A 30 9.264 2.967 3.211 1.00 0.00 C ATOM 431 C GLY A 30 8.780 4.321 2.732 1.00 0.00 C ATOM 432 O GLY A 30 8.372 5.160 3.535 1.00 0.00 O ATOM 0 H GLY A 30 9.881 2.560 1.250 1.00 0.00 H new ATOM 0 HA2 GLY A 30 8.405 2.350 3.475 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.855 3.096 4.118 1.00 0.00 H new ATOM 436 N LYS A 31 8.822 4.533 1.421 1.00 0.00 N ATOM 437 CA LYS A 31 8.381 5.793 0.835 1.00 0.00 C ATOM 438 C LYS A 31 6.896 5.736 0.501 1.00 0.00 C ATOM 439 O LYS A 31 6.225 6.766 0.423 1.00 0.00 O ATOM 440 CB LYS A 31 9.188 6.104 -0.426 1.00 0.00 C ATOM 441 CG LYS A 31 9.184 7.576 -0.804 1.00 0.00 C ATOM 442 CD LYS A 31 10.535 8.014 -1.346 1.00 0.00 C ATOM 443 CE LYS A 31 10.690 9.525 -1.297 1.00 0.00 C ATOM 444 NZ LYS A 31 11.968 9.973 -1.916 1.00 0.00 N ATOM 0 H LYS A 31 9.157 3.848 0.744 1.00 0.00 H new ATOM 0 HA LYS A 31 8.545 6.586 1.564 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.218 5.778 -0.278 1.00 0.00 H new ATOM 0 HB3 LYS A 31 8.787 5.523 -1.256 1.00 0.00 H new ATOM 0 HG2 LYS A 31 8.413 7.759 -1.553 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.929 8.177 0.069 1.00 0.00 H new ATOM 0 HD2 LYS A 31 11.330 7.546 -0.766 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.645 7.669 -2.374 1.00 0.00 H new ATOM 0 HE2 LYS A 31 9.853 9.993 -1.815 1.00 0.00 H new ATOM 0 HE3 LYS A 31 10.652 9.860 -0.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.035 11.009 -1.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 12.768 9.547 -1.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 11.994 9.676 -2.912 1.00 0.00 H new ATOM 458 N ALA A 32 6.390 4.523 0.305 1.00 0.00 N ATOM 459 CA ALA A 32 4.984 4.323 -0.019 1.00 0.00 C ATOM 460 C ALA A 32 4.361 3.267 0.883 1.00 0.00 C ATOM 461 O ALA A 32 5.015 2.296 1.261 1.00 0.00 O ATOM 462 CB ALA A 32 4.831 3.930 -1.480 1.00 0.00 C ATOM 0 H ALA A 32 6.935 3.663 0.365 1.00 0.00 H new ATOM 0 HA ALA A 32 4.459 5.263 0.149 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.775 3.784 -1.709 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.233 4.721 -2.113 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.374 3.004 -1.666 1.00 0.00 H new ATOM 468 N LYS A 33 3.094 3.466 1.224 1.00 0.00 N ATOM 469 CA LYS A 33 2.376 2.533 2.083 1.00 0.00 C ATOM 470 C LYS A 33 1.448 1.645 1.261 1.00 0.00 C ATOM 471 O LYS A 33 0.799 2.109 0.323 1.00 0.00 O ATOM 472 CB LYS A 33 1.570 3.296 3.137 1.00 0.00 C ATOM 473 CG LYS A 33 0.927 4.570 2.610 1.00 0.00 C ATOM 474 CD LYS A 33 -0.575 4.579 2.844 1.00 0.00 C ATOM 475 CE LYS A 33 -1.294 3.646 1.885 1.00 0.00 C ATOM 476 NZ LYS A 33 -1.310 4.184 0.498 1.00 0.00 N ATOM 0 H LYS A 33 2.541 4.267 0.918 1.00 0.00 H new ATOM 0 HA LYS A 33 3.108 1.899 2.584 1.00 0.00 H new ATOM 0 HB2 LYS A 33 0.791 2.642 3.530 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.225 3.548 3.971 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.377 5.434 3.099 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.130 4.666 1.543 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.786 4.280 3.871 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.957 5.593 2.722 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -0.806 2.672 1.891 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.317 3.492 2.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.248 4.029 0.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.104 5.203 0.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.590 3.696 -0.072 1.00 0.00 H new ATOM 490 N CYS A 34 1.389 0.365 1.618 1.00 0.00 N ATOM 491 CA CYS A 34 0.536 -0.585 0.912 1.00 0.00 C ATOM 492 C CYS A 34 -0.902 -0.490 1.410 1.00 0.00 C ATOM 493 O CYS A 34 -1.163 -0.600 2.608 1.00 0.00 O ATOM 494 CB CYS A 34 1.067 -2.010 1.092 1.00 0.00 C ATOM 495 SG CYS A 34 -0.230 -3.287 1.210 1.00 0.00 S ATOM 0 H CYS A 34 1.921 -0.037 2.390 1.00 0.00 H new ATOM 0 HA CYS A 34 0.549 -0.337 -0.149 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.721 -2.250 0.254 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.678 -2.046 1.994 1.00 0.00 H new ATOM 500 N CYS A 35 -1.832 -0.280 0.483 1.00 0.00 N ATOM 501 CA CYS A 35 -3.243 -0.163 0.830 1.00 0.00 C ATOM 502 C CYS A 35 -4.098 -1.112 0.002 1.00 0.00 C ATOM 503 O CYS A 35 -3.751 -1.455 -1.128 1.00 0.00 O ATOM 504 CB CYS A 35 -3.717 1.276 0.632 1.00 0.00 C ATOM 505 SG CYS A 35 -5.184 1.714 1.616 1.00 0.00 S ATOM 0 H CYS A 35 -1.633 -0.188 -0.513 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.354 -0.437 1.879 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.904 1.954 0.890 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.940 1.432 -0.423 1.00 0.00 H new ATOM 510 N LYS A 36 -5.220 -1.529 0.578 1.00 0.00 N ATOM 511 CA LYS A 36 -6.138 -2.440 -0.097 1.00 0.00 C ATOM 512 C LYS A 36 -7.483 -2.485 0.622 1.00 0.00 C ATOM 513 O LYS A 36 -8.397 -3.176 0.124 1.00 0.00 O ATOM 514 CB LYS A 36 -5.535 -3.845 -0.170 1.00 0.00 C ATOM 515 CG LYS A 36 -5.562 -4.592 1.154 1.00 0.00 C ATOM 516 CD LYS A 36 -4.159 -4.900 1.653 1.00 0.00 C ATOM 517 CE LYS A 36 -3.547 -3.706 2.369 1.00 0.00 C ATOM 518 NZ LYS A 36 -4.543 -2.995 3.218 1.00 0.00 N ATOM 519 OXT LYS A 36 -7.611 -1.829 1.677 1.00 0.00 O ATOM 0 H LYS A 36 -5.517 -1.250 1.513 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.300 -2.071 -1.110 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -6.078 -4.426 -0.916 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -4.503 -3.770 -0.514 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.090 -3.996 1.898 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -6.119 -5.522 1.036 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -4.192 -5.754 2.330 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -3.527 -5.184 0.812 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -2.716 -4.042 2.989 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -3.137 -3.013 1.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -4.773 -2.077 2.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -5.407 -3.569 3.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -4.145 -2.843 4.167 1.00 0.00 H new