USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 279 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 NoAdj-H: A 28 HIS HE2 : A 28 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 17 TYR OH : rot 180:sc= -0.437 USER MOD Set 1.2: A 19 SER OG : rot 180:sc= -0.013 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 150:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -0.0866 X(o=-0.087,f=-0.0025) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.778 K(o=-0.78,f=-3.2!) USER MOD Single : A 16 HIS : no HE2:sc= -0.14 X(o=-0.14,f=-0.19) USER MOD Single : A 18 SER OG : rot 28:sc= -0.769 USER MOD Single : A 21 THR OG1 : rot -2:sc= 0.447 USER MOD Single : A 22 LYS NZ :NH3+ 143:sc= -0.225 (180deg=-1.41) USER MOD Single : A 23 ASN : amide:sc= -2.64 K(o=-2.6,f=-7.9!) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 165:sc= 1.3 (180deg=0.847) USER MOD Single : A 31 GLN : amide:sc= -0.137 K(o=-0.14,f=-0.84) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN :FLIP amide:sc= -0.29 F(o=-1,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.006 -27.359 0.174 1.00 0.00 N ATOM 2 CA GLY A 1 -12.419 -26.309 1.087 1.00 0.00 C ATOM 3 C GLY A 1 -11.681 -25.007 0.844 1.00 0.00 C ATOM 4 O GLY A 1 -10.497 -24.889 1.162 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.539 -28.228 0.380 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.194 -27.062 -0.805 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.989 -27.541 0.291 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.491 -26.141 0.982 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.247 -26.635 2.113 1.00 0.00 H new ATOM 8 N SER A 2 -12.380 -24.029 0.278 1.00 0.00 N ATOM 9 CA SER A 2 -11.781 -22.731 -0.012 1.00 0.00 C ATOM 10 C SER A 2 -11.643 -21.900 1.260 1.00 0.00 C ATOM 11 O SER A 2 -12.317 -22.156 2.258 1.00 0.00 O ATOM 12 CB SER A 2 -12.626 -21.975 -1.040 1.00 0.00 C ATOM 13 OG SER A 2 -12.680 -22.676 -2.270 1.00 0.00 O ATOM 0 H SER A 2 -13.361 -24.110 0.011 1.00 0.00 H new ATOM 0 HA SER A 2 -10.786 -22.901 -0.424 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.635 -21.835 -0.653 1.00 0.00 H new ATOM 0 HB3 SER A 2 -12.206 -20.982 -1.202 1.00 0.00 H new ATOM 0 HG SER A 2 -13.227 -22.173 -2.909 1.00 0.00 H new ATOM 19 N SER A 3 -10.765 -20.903 1.215 1.00 0.00 N ATOM 20 CA SER A 3 -10.534 -20.036 2.365 1.00 0.00 C ATOM 21 C SER A 3 -11.128 -18.651 2.127 1.00 0.00 C ATOM 22 O SER A 3 -10.825 -17.995 1.131 1.00 0.00 O ATOM 23 CB SER A 3 -9.036 -19.919 2.650 1.00 0.00 C ATOM 24 OG SER A 3 -8.564 -21.046 3.369 1.00 0.00 O ATOM 0 H SER A 3 -10.202 -20.676 0.395 1.00 0.00 H new ATOM 0 HA SER A 3 -11.027 -20.481 3.230 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.490 -19.828 1.711 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.841 -19.011 3.221 1.00 0.00 H new ATOM 0 HG SER A 3 -7.604 -20.948 3.537 1.00 0.00 H new ATOM 30 N GLY A 4 -11.977 -18.211 3.052 1.00 0.00 N ATOM 31 CA GLY A 4 -12.600 -16.907 2.926 1.00 0.00 C ATOM 32 C GLY A 4 -11.626 -15.840 2.465 1.00 0.00 C ATOM 33 O GLY A 4 -11.565 -15.516 1.279 1.00 0.00 O ATOM 0 H GLY A 4 -12.244 -18.735 3.886 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -13.427 -16.970 2.218 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.024 -16.616 3.887 1.00 0.00 H new ATOM 37 N SER A 5 -10.863 -15.292 3.406 1.00 0.00 N ATOM 38 CA SER A 5 -9.891 -14.252 3.091 1.00 0.00 C ATOM 39 C SER A 5 -10.558 -13.087 2.365 1.00 0.00 C ATOM 40 O SER A 5 -10.015 -12.550 1.399 1.00 0.00 O ATOM 41 CB SER A 5 -8.761 -14.823 2.231 1.00 0.00 C ATOM 42 OG SER A 5 -7.863 -15.589 3.014 1.00 0.00 O ATOM 0 H SER A 5 -10.899 -15.551 4.392 1.00 0.00 H new ATOM 0 HA SER A 5 -9.474 -13.883 4.028 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.180 -15.445 1.440 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.222 -14.009 1.745 1.00 0.00 H new ATOM 0 HG SER A 5 -7.151 -15.944 2.442 1.00 0.00 H new ATOM 48 N SER A 6 -11.738 -12.701 2.838 1.00 0.00 N ATOM 49 CA SER A 6 -12.482 -11.602 2.234 1.00 0.00 C ATOM 50 C SER A 6 -12.399 -11.663 0.711 1.00 0.00 C ATOM 51 O SER A 6 -12.240 -10.641 0.046 1.00 0.00 O ATOM 52 CB SER A 6 -11.945 -10.259 2.732 1.00 0.00 C ATOM 53 OG SER A 6 -12.931 -9.246 2.630 1.00 0.00 O ATOM 0 H SER A 6 -12.200 -13.133 3.638 1.00 0.00 H new ATOM 0 HA SER A 6 -13.527 -11.698 2.528 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.623 -10.354 3.769 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.067 -9.977 2.151 1.00 0.00 H new ATOM 0 HG SER A 6 -12.790 -8.580 3.335 1.00 0.00 H new ATOM 59 N GLY A 7 -12.509 -12.871 0.167 1.00 0.00 N ATOM 60 CA GLY A 7 -12.444 -13.044 -1.273 1.00 0.00 C ATOM 61 C GLY A 7 -11.210 -12.406 -1.878 1.00 0.00 C ATOM 62 O GLY A 7 -10.102 -12.572 -1.367 1.00 0.00 O ATOM 0 H GLY A 7 -12.642 -13.732 0.697 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -12.452 -14.108 -1.509 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.334 -12.610 -1.729 1.00 0.00 H new ATOM 66 N HIS A 8 -11.400 -11.674 -2.972 1.00 0.00 N ATOM 67 CA HIS A 8 -10.292 -11.009 -3.649 1.00 0.00 C ATOM 68 C HIS A 8 -9.608 -10.011 -2.720 1.00 0.00 C ATOM 69 O HIS A 8 -10.265 -9.332 -1.929 1.00 0.00 O ATOM 70 CB HIS A 8 -10.790 -10.296 -4.906 1.00 0.00 C ATOM 71 CG HIS A 8 -11.078 -11.223 -6.047 1.00 0.00 C ATOM 72 ND1 HIS A 8 -11.764 -10.834 -7.178 1.00 0.00 N ATOM 73 CD2 HIS A 8 -10.768 -12.528 -6.227 1.00 0.00 C ATOM 74 CE1 HIS A 8 -11.865 -11.860 -8.004 1.00 0.00 C ATOM 75 NE2 HIS A 8 -11.268 -12.900 -7.450 1.00 0.00 N ATOM 0 H HIS A 8 -12.310 -11.527 -3.408 1.00 0.00 H new ATOM 0 HA HIS A 8 -9.564 -11.768 -3.935 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -11.695 -9.740 -4.663 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -10.043 -9.567 -5.220 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -10.228 -13.159 -5.537 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -12.352 -11.850 -8.968 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -11.191 -13.829 -7.864 1.00 0.00 H new ATOM 83 N LEU A 9 -8.287 -9.926 -2.820 1.00 0.00 N ATOM 84 CA LEU A 9 -7.513 -9.011 -1.988 1.00 0.00 C ATOM 85 C LEU A 9 -6.513 -8.224 -2.829 1.00 0.00 C ATOM 86 O LEU A 9 -6.311 -8.517 -4.007 1.00 0.00 O ATOM 87 CB LEU A 9 -6.778 -9.784 -0.892 1.00 0.00 C ATOM 88 CG LEU A 9 -7.624 -10.219 0.306 1.00 0.00 C ATOM 89 CD1 LEU A 9 -7.024 -11.452 0.963 1.00 0.00 C ATOM 90 CD2 LEU A 9 -7.748 -9.083 1.311 1.00 0.00 C ATOM 0 H LEU A 9 -7.728 -10.480 -3.469 1.00 0.00 H new ATOM 0 HA LEU A 9 -8.205 -8.307 -1.526 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.333 -10.673 -1.339 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.958 -9.166 -0.527 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.622 -10.472 -0.051 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.639 -11.747 1.813 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.988 -12.268 0.241 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.014 -11.226 1.306 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.353 -9.410 2.157 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.756 -8.798 1.663 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.224 -8.226 0.834 1.00 0.00 H new ATOM 102 N TYR A 10 -5.889 -7.224 -2.215 1.00 0.00 N ATOM 103 CA TYR A 10 -4.910 -6.395 -2.907 1.00 0.00 C ATOM 104 C TYR A 10 -3.601 -6.332 -2.127 1.00 0.00 C ATOM 105 O TYR A 10 -3.594 -6.077 -0.922 1.00 0.00 O ATOM 106 CB TYR A 10 -5.462 -4.983 -3.113 1.00 0.00 C ATOM 107 CG TYR A 10 -6.803 -4.953 -3.811 1.00 0.00 C ATOM 108 CD1 TYR A 10 -6.917 -5.290 -5.154 1.00 0.00 C ATOM 109 CD2 TYR A 10 -7.956 -4.588 -3.126 1.00 0.00 C ATOM 110 CE1 TYR A 10 -8.140 -5.263 -5.796 1.00 0.00 C ATOM 111 CE2 TYR A 10 -9.184 -4.560 -3.760 1.00 0.00 C ATOM 112 CZ TYR A 10 -9.271 -4.898 -5.094 1.00 0.00 C ATOM 113 OH TYR A 10 -10.491 -4.871 -5.730 1.00 0.00 O ATOM 0 H TYR A 10 -6.044 -6.968 -1.240 1.00 0.00 H new ATOM 0 HA TYR A 10 -4.711 -6.846 -3.879 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.555 -4.493 -2.144 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.746 -4.403 -3.695 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.034 -5.578 -5.706 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.891 -4.322 -2.081 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.211 -5.526 -6.841 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -10.071 -4.275 -3.213 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.185 -4.595 -5.095 1.00 0.00 H new ATOM 123 N TYR A 11 -2.494 -6.565 -2.823 1.00 0.00 N ATOM 124 CA TYR A 11 -1.177 -6.538 -2.197 1.00 0.00 C ATOM 125 C TYR A 11 -0.475 -5.210 -2.462 1.00 0.00 C ATOM 126 O TYR A 11 -0.728 -4.551 -3.472 1.00 0.00 O ATOM 127 CB TYR A 11 -0.319 -7.693 -2.714 1.00 0.00 C ATOM 128 CG TYR A 11 -0.922 -9.056 -2.461 1.00 0.00 C ATOM 129 CD1 TYR A 11 -2.086 -9.454 -3.109 1.00 0.00 C ATOM 130 CD2 TYR A 11 -0.330 -9.947 -1.574 1.00 0.00 C ATOM 131 CE1 TYR A 11 -2.641 -10.698 -2.880 1.00 0.00 C ATOM 132 CE2 TYR A 11 -0.878 -11.193 -1.340 1.00 0.00 C ATOM 133 CZ TYR A 11 -2.033 -11.564 -1.995 1.00 0.00 C ATOM 134 OH TYR A 11 -2.583 -12.804 -1.764 1.00 0.00 O ATOM 0 H TYR A 11 -2.482 -6.775 -3.821 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.312 -6.649 -1.121 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.163 -7.567 -3.785 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.662 -7.646 -2.241 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.564 -8.779 -3.803 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.575 -9.660 -1.058 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.546 -10.991 -3.391 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.404 -11.873 -0.648 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.032 -13.291 -1.116 1.00 0.00 H new ATOM 144 N CYS A 12 0.409 -4.822 -1.549 1.00 0.00 N ATOM 145 CA CYS A 12 1.149 -3.573 -1.683 1.00 0.00 C ATOM 146 C CYS A 12 2.246 -3.701 -2.735 1.00 0.00 C ATOM 147 O CYS A 12 2.745 -4.795 -2.997 1.00 0.00 O ATOM 148 CB CYS A 12 1.760 -3.172 -0.339 1.00 0.00 C ATOM 149 SG CYS A 12 2.597 -1.554 -0.355 1.00 0.00 S ATOM 0 H CYS A 12 0.630 -5.355 -0.708 1.00 0.00 H new ATOM 0 HA CYS A 12 0.452 -2.799 -2.003 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.973 -3.154 0.415 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.475 -3.936 -0.035 1.00 0.00 H new ATOM 154 N SER A 13 2.617 -2.574 -3.336 1.00 0.00 N ATOM 155 CA SER A 13 3.652 -2.560 -4.362 1.00 0.00 C ATOM 156 C SER A 13 5.039 -2.667 -3.736 1.00 0.00 C ATOM 157 O SER A 13 5.822 -3.550 -4.087 1.00 0.00 O ATOM 158 CB SER A 13 3.554 -1.281 -5.197 1.00 0.00 C ATOM 159 OG SER A 13 2.355 -1.255 -5.951 1.00 0.00 O ATOM 0 H SER A 13 2.216 -1.659 -3.129 1.00 0.00 H new ATOM 0 HA SER A 13 3.498 -3.422 -5.011 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.594 -0.411 -4.541 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.411 -1.214 -5.868 1.00 0.00 H new ATOM 0 HG SER A 13 2.316 -0.427 -6.474 1.00 0.00 H new ATOM 165 N GLN A 14 5.335 -1.763 -2.809 1.00 0.00 N ATOM 166 CA GLN A 14 6.627 -1.755 -2.134 1.00 0.00 C ATOM 167 C GLN A 14 6.846 -3.052 -1.361 1.00 0.00 C ATOM 168 O GLN A 14 7.805 -3.783 -1.612 1.00 0.00 O ATOM 169 CB GLN A 14 6.724 -0.560 -1.185 1.00 0.00 C ATOM 170 CG GLN A 14 7.268 0.698 -1.844 1.00 0.00 C ATOM 171 CD GLN A 14 6.640 0.966 -3.197 1.00 0.00 C ATOM 172 OE1 GLN A 14 6.899 0.253 -4.167 1.00 0.00 O ATOM 173 NE2 GLN A 14 5.808 1.999 -3.269 1.00 0.00 N ATOM 0 H GLN A 14 4.697 -1.026 -2.508 1.00 0.00 H new ATOM 0 HA GLN A 14 7.404 -1.670 -2.894 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.735 -0.348 -0.778 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.364 -0.826 -0.344 1.00 0.00 H new ATOM 0 HG2 GLN A 14 7.091 1.552 -1.190 1.00 0.00 H new ATOM 0 HG3 GLN A 14 8.348 0.605 -1.961 1.00 0.00 H new ATOM 0 HE21 GLN A 14 5.622 2.563 -2.440 1.00 0.00 H new ATOM 0 HE22 GLN A 14 5.355 2.228 -4.154 1.00 0.00 H new ATOM 182 N CYS A 15 5.950 -3.332 -0.420 1.00 0.00 N ATOM 183 CA CYS A 15 6.045 -4.540 0.391 1.00 0.00 C ATOM 184 C CYS A 15 5.043 -5.590 -0.079 1.00 0.00 C ATOM 185 O CYS A 15 4.310 -5.376 -1.046 1.00 0.00 O ATOM 186 CB CYS A 15 5.801 -4.210 1.865 1.00 0.00 C ATOM 187 SG CYS A 15 4.104 -3.659 2.232 1.00 0.00 S ATOM 0 H CYS A 15 5.150 -2.739 -0.200 1.00 0.00 H new ATOM 0 HA CYS A 15 7.050 -4.946 0.278 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.023 -5.092 2.465 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.499 -3.431 2.172 1.00 0.00 H new ATOM 192 N HIS A 16 5.016 -6.726 0.611 1.00 0.00 N ATOM 193 CA HIS A 16 4.104 -7.810 0.265 1.00 0.00 C ATOM 194 C HIS A 16 2.976 -7.918 1.287 1.00 0.00 C ATOM 195 O HIS A 16 2.669 -9.005 1.775 1.00 0.00 O ATOM 196 CB HIS A 16 4.861 -9.136 0.182 1.00 0.00 C ATOM 197 CG HIS A 16 5.885 -9.309 1.261 1.00 0.00 C ATOM 198 ND1 HIS A 16 5.561 -9.643 2.559 1.00 0.00 N ATOM 199 CD2 HIS A 16 7.233 -9.194 1.229 1.00 0.00 C ATOM 200 CE1 HIS A 16 6.666 -9.724 3.279 1.00 0.00 C ATOM 201 NE2 HIS A 16 7.695 -9.457 2.495 1.00 0.00 N ATOM 0 H HIS A 16 5.616 -6.919 1.413 1.00 0.00 H new ATOM 0 HA HIS A 16 3.668 -7.588 -0.709 1.00 0.00 H new ATOM 0 HB2 HIS A 16 4.146 -9.957 0.236 1.00 0.00 H new ATOM 0 HB3 HIS A 16 5.353 -9.204 -0.788 1.00 0.00 H new ATOM 0 HD1 HIS A 16 4.616 -9.803 2.909 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.834 -8.942 0.368 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.719 -9.967 4.330 1.00 0.00 H new ATOM 209 N TYR A 17 2.364 -6.783 1.607 1.00 0.00 N ATOM 210 CA TYR A 17 1.272 -6.749 2.573 1.00 0.00 C ATOM 211 C TYR A 17 -0.074 -6.602 1.870 1.00 0.00 C ATOM 212 O TYR A 17 -0.321 -5.613 1.179 1.00 0.00 O ATOM 213 CB TYR A 17 1.473 -5.599 3.561 1.00 0.00 C ATOM 214 CG TYR A 17 0.213 -5.207 4.298 1.00 0.00 C ATOM 215 CD1 TYR A 17 -0.363 -6.060 5.232 1.00 0.00 C ATOM 216 CD2 TYR A 17 -0.404 -3.985 4.061 1.00 0.00 C ATOM 217 CE1 TYR A 17 -1.515 -5.707 5.908 1.00 0.00 C ATOM 218 CE2 TYR A 17 -1.555 -3.623 4.733 1.00 0.00 C ATOM 219 CZ TYR A 17 -2.107 -4.487 5.656 1.00 0.00 C ATOM 220 OH TYR A 17 -3.254 -4.131 6.326 1.00 0.00 O ATOM 0 H TYR A 17 2.606 -5.874 1.212 1.00 0.00 H new ATOM 0 HA TYR A 17 1.274 -7.693 3.119 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.235 -5.884 4.287 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.854 -4.731 3.023 1.00 0.00 H new ATOM 0 HD1 TYR A 17 0.098 -7.016 5.433 1.00 0.00 H new ATOM 0 HD2 TYR A 17 0.024 -3.306 3.338 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -1.950 -6.383 6.630 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.021 -2.668 4.537 1.00 0.00 H new ATOM 0 HH TYR A 17 -3.541 -3.241 6.033 1.00 0.00 H new ATOM 230 N SER A 18 -0.941 -7.593 2.051 1.00 0.00 N ATOM 231 CA SER A 18 -2.261 -7.576 1.433 1.00 0.00 C ATOM 232 C SER A 18 -3.328 -7.158 2.440 1.00 0.00 C ATOM 233 O SER A 18 -3.354 -7.642 3.571 1.00 0.00 O ATOM 234 CB SER A 18 -2.597 -8.955 0.860 1.00 0.00 C ATOM 235 OG SER A 18 -3.849 -8.941 0.198 1.00 0.00 O ATOM 0 H SER A 18 -0.753 -8.418 2.621 1.00 0.00 H new ATOM 0 HA SER A 18 -2.246 -6.847 0.623 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.817 -9.263 0.163 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.615 -9.691 1.663 1.00 0.00 H new ATOM 0 HG SER A 18 -4.025 -8.042 -0.150 1.00 0.00 H new ATOM 241 N SER A 19 -4.207 -6.253 2.020 1.00 0.00 N ATOM 242 CA SER A 19 -5.274 -5.765 2.885 1.00 0.00 C ATOM 243 C SER A 19 -6.555 -5.534 2.090 1.00 0.00 C ATOM 244 O SER A 19 -6.513 -5.272 0.887 1.00 0.00 O ATOM 245 CB SER A 19 -4.847 -4.468 3.575 1.00 0.00 C ATOM 246 OG SER A 19 -5.937 -3.869 4.253 1.00 0.00 O ATOM 0 H SER A 19 -4.201 -5.843 1.086 1.00 0.00 H new ATOM 0 HA SER A 19 -5.470 -6.524 3.643 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.044 -4.676 4.283 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.448 -3.773 2.836 1.00 0.00 H new ATOM 0 HG SER A 19 -5.638 -3.043 4.687 1.00 0.00 H new ATOM 252 N ILE A 20 -7.692 -5.632 2.770 1.00 0.00 N ATOM 253 CA ILE A 20 -8.986 -5.432 2.128 1.00 0.00 C ATOM 254 C ILE A 20 -9.281 -3.948 1.937 1.00 0.00 C ATOM 255 O ILE A 20 -8.691 -3.095 2.601 1.00 0.00 O ATOM 256 CB ILE A 20 -10.124 -6.070 2.946 1.00 0.00 C ATOM 257 CG1 ILE A 20 -11.424 -6.070 2.137 1.00 0.00 C ATOM 258 CG2 ILE A 20 -10.313 -5.327 4.260 1.00 0.00 C ATOM 259 CD1 ILE A 20 -11.312 -6.796 0.815 1.00 0.00 C ATOM 0 H ILE A 20 -7.744 -5.849 3.765 1.00 0.00 H new ATOM 0 HA ILE A 20 -8.934 -5.918 1.153 1.00 0.00 H new ATOM 0 HB ILE A 20 -9.856 -7.103 3.170 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -12.212 -6.533 2.731 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -11.728 -5.040 1.952 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -11.121 -5.790 4.827 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -9.391 -5.372 4.839 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -10.563 -4.286 4.057 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -12.270 -6.756 0.296 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -10.547 -6.320 0.202 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -11.039 -7.836 0.993 1.00 0.00 H new ATOM 271 N THR A 21 -10.201 -3.646 1.025 1.00 0.00 N ATOM 272 CA THR A 21 -10.576 -2.266 0.746 1.00 0.00 C ATOM 273 C THR A 21 -9.353 -1.422 0.406 1.00 0.00 C ATOM 274 O THR A 21 -9.104 -0.390 1.030 1.00 0.00 O ATOM 275 CB THR A 21 -11.307 -1.630 1.943 1.00 0.00 C ATOM 276 OG1 THR A 21 -10.380 -1.375 3.005 1.00 0.00 O ATOM 277 CG2 THR A 21 -12.420 -2.539 2.443 1.00 0.00 C ATOM 0 H THR A 21 -10.700 -4.339 0.467 1.00 0.00 H new ATOM 0 HA THR A 21 -11.249 -2.288 -0.111 1.00 0.00 H new ATOM 0 HB THR A 21 -11.748 -0.690 1.612 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.489 -1.688 2.744 1.00 0.00 H new ATOM 0 HG21 THR A 21 -12.922 -2.069 3.289 1.00 0.00 H new ATOM 0 HG22 THR A 21 -13.140 -2.707 1.642 1.00 0.00 H new ATOM 0 HG23 THR A 21 -11.997 -3.493 2.757 1.00 0.00 H new ATOM 285 N LYS A 22 -8.592 -1.865 -0.589 1.00 0.00 N ATOM 286 CA LYS A 22 -7.395 -1.150 -1.015 1.00 0.00 C ATOM 287 C LYS A 22 -7.607 0.359 -0.941 1.00 0.00 C ATOM 288 O LYS A 22 -6.674 1.113 -0.671 1.00 0.00 O ATOM 289 CB LYS A 22 -7.016 -1.553 -2.442 1.00 0.00 C ATOM 290 CG LYS A 22 -8.104 -1.267 -3.464 1.00 0.00 C ATOM 291 CD LYS A 22 -7.517 -0.947 -4.828 1.00 0.00 C ATOM 292 CE LYS A 22 -7.042 -2.204 -5.540 1.00 0.00 C ATOM 293 NZ LYS A 22 -5.617 -2.510 -5.234 1.00 0.00 N ATOM 0 H LYS A 22 -8.783 -2.717 -1.116 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.582 -1.419 -0.340 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.109 -1.023 -2.732 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.783 -2.618 -2.460 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.765 -2.130 -3.545 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.713 -0.430 -3.124 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.266 -0.443 -5.438 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.682 -0.256 -4.713 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.666 -3.047 -5.244 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.164 -2.080 -6.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.491 -3.540 -5.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.012 -2.141 -5.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.352 -2.063 -4.333 1.00 0.00 H new ATOM 307 N ASN A 23 -8.841 0.790 -1.180 1.00 0.00 N ATOM 308 CA ASN A 23 -9.176 2.209 -1.139 1.00 0.00 C ATOM 309 C ASN A 23 -8.421 2.914 -0.016 1.00 0.00 C ATOM 310 O ASN A 23 -7.949 4.039 -0.182 1.00 0.00 O ATOM 311 CB ASN A 23 -10.683 2.394 -0.951 1.00 0.00 C ATOM 312 CG ASN A 23 -11.269 1.400 0.034 1.00 0.00 C ATOM 313 OD1 ASN A 23 -11.647 0.289 -0.340 1.00 0.00 O ATOM 314 ND2 ASN A 23 -11.346 1.796 1.299 1.00 0.00 N ATOM 0 H ASN A 23 -9.625 0.178 -1.404 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.878 2.654 -2.088 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -10.881 3.407 -0.602 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -11.183 2.285 -1.914 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -11.731 1.170 2.007 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.020 2.726 1.563 1.00 0.00 H new ATOM 321 N CYS A 24 -8.312 2.244 1.126 1.00 0.00 N ATOM 322 CA CYS A 24 -7.615 2.806 2.277 1.00 0.00 C ATOM 323 C CYS A 24 -6.151 2.376 2.290 1.00 0.00 C ATOM 324 O CYS A 24 -5.273 3.137 2.699 1.00 0.00 O ATOM 325 CB CYS A 24 -8.297 2.372 3.575 1.00 0.00 C ATOM 326 SG CYS A 24 -7.601 3.124 5.064 1.00 0.00 S ATOM 0 H CYS A 24 -8.697 1.312 1.279 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.656 3.892 2.199 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.357 2.621 3.517 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -8.229 1.288 3.663 1.00 0.00 H new ATOM 0 HG CYS A 24 -8.246 2.696 6.108 1.00 0.00 H new ATOM 332 N LEU A 25 -5.896 1.152 1.841 1.00 0.00 N ATOM 333 CA LEU A 25 -4.538 0.620 1.801 1.00 0.00 C ATOM 334 C LEU A 25 -3.547 1.687 1.350 1.00 0.00 C ATOM 335 O LEU A 25 -2.433 1.774 1.865 1.00 0.00 O ATOM 336 CB LEU A 25 -4.470 -0.586 0.863 1.00 0.00 C ATOM 337 CG LEU A 25 -3.068 -1.100 0.531 1.00 0.00 C ATOM 338 CD1 LEU A 25 -2.469 -1.825 1.726 1.00 0.00 C ATOM 339 CD2 LEU A 25 -3.109 -2.014 -0.685 1.00 0.00 C ATOM 0 H LEU A 25 -6.611 0.510 1.500 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.268 0.305 2.809 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.038 -1.402 1.311 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.970 -0.324 -0.070 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.434 -0.245 0.296 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.472 -2.184 1.471 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.404 -1.140 2.572 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.102 -2.671 1.993 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.103 -2.370 -0.907 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.758 -2.865 -0.479 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.495 -1.462 -1.542 1.00 0.00 H new ATOM 351 N LYS A 26 -3.961 2.501 0.384 1.00 0.00 N ATOM 352 CA LYS A 26 -3.112 3.566 -0.136 1.00 0.00 C ATOM 353 C LYS A 26 -2.371 4.272 0.995 1.00 0.00 C ATOM 354 O LYS A 26 -1.178 4.555 0.886 1.00 0.00 O ATOM 355 CB LYS A 26 -3.951 4.578 -0.919 1.00 0.00 C ATOM 356 CG LYS A 26 -5.038 5.240 -0.089 1.00 0.00 C ATOM 357 CD LYS A 26 -5.702 6.378 -0.846 1.00 0.00 C ATOM 358 CE LYS A 26 -6.547 7.242 0.077 1.00 0.00 C ATOM 359 NZ LYS A 26 -7.950 6.750 0.168 1.00 0.00 N ATOM 0 H LYS A 26 -4.880 2.443 -0.055 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.377 3.117 -0.804 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.293 5.348 -1.322 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.411 4.075 -1.770 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.788 4.499 0.187 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.609 5.620 0.838 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.939 6.992 -1.324 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.328 5.972 -1.640 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.101 7.254 1.072 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.546 8.270 -0.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.421 7.194 0.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.461 6.995 -0.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.948 5.717 0.290 1.00 0.00 H new ATOM 373 N ARG A 27 -3.085 4.552 2.081 1.00 0.00 N ATOM 374 CA ARG A 27 -2.493 5.224 3.231 1.00 0.00 C ATOM 375 C ARG A 27 -1.229 4.503 3.692 1.00 0.00 C ATOM 376 O ARG A 27 -0.164 5.110 3.809 1.00 0.00 O ATOM 377 CB ARG A 27 -3.500 5.294 4.381 1.00 0.00 C ATOM 378 CG ARG A 27 -3.032 6.145 5.550 1.00 0.00 C ATOM 379 CD ARG A 27 -3.093 7.628 5.219 1.00 0.00 C ATOM 380 NE ARG A 27 -2.835 8.461 6.391 1.00 0.00 N ATOM 381 CZ ARG A 27 -1.616 8.794 6.801 1.00 0.00 C ATOM 382 NH1 ARG A 27 -0.550 8.367 6.138 1.00 0.00 N ATOM 383 NH2 ARG A 27 -1.461 9.556 7.876 1.00 0.00 N ATOM 0 H ARG A 27 -4.073 4.324 2.188 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.224 6.236 2.929 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.441 5.695 4.005 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -3.703 4.284 4.736 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -3.653 5.940 6.422 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.010 5.872 5.814 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.362 7.857 4.444 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.075 7.869 4.812 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.634 8.806 6.923 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.665 7.781 5.311 1.00 0.00 H new ATOM 0 HH12 ARG A 27 0.385 8.624 6.455 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -2.278 9.887 8.389 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -0.525 9.811 8.190 1.00 0.00 H new ATOM 397 N HIS A 28 -1.356 3.206 3.951 1.00 0.00 N ATOM 398 CA HIS A 28 -0.223 2.402 4.399 1.00 0.00 C ATOM 399 C HIS A 28 1.016 2.695 3.559 1.00 0.00 C ATOM 400 O HIS A 28 2.118 2.837 4.089 1.00 0.00 O ATOM 401 CB HIS A 28 -0.566 0.914 4.323 1.00 0.00 C ATOM 402 CG HIS A 28 0.626 0.037 4.087 1.00 0.00 C ATOM 403 ND1 HIS A 28 1.087 -0.871 5.016 1.00 0.00 N ATOM 404 CD2 HIS A 28 1.450 -0.068 3.019 1.00 0.00 C ATOM 405 CE1 HIS A 28 2.145 -1.496 4.530 1.00 0.00 C ATOM 406 NE2 HIS A 28 2.385 -1.027 3.319 1.00 0.00 N ATOM 0 H HIS A 28 -2.230 2.689 3.859 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.008 2.665 5.435 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.050 0.613 5.252 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.288 0.756 3.522 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.676 -1.035 5.935 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.384 0.498 2.101 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.716 -2.260 5.037 1.00 0.00 H new ATOM 414 N VAL A 29 0.829 2.784 2.246 1.00 0.00 N ATOM 415 CA VAL A 29 1.931 3.060 1.333 1.00 0.00 C ATOM 416 C VAL A 29 2.607 4.384 1.672 1.00 0.00 C ATOM 417 O VAL A 29 3.834 4.483 1.676 1.00 0.00 O ATOM 418 CB VAL A 29 1.452 3.100 -0.130 1.00 0.00 C ATOM 419 CG1 VAL A 29 2.611 3.413 -1.063 1.00 0.00 C ATOM 420 CG2 VAL A 29 0.792 1.783 -0.510 1.00 0.00 C ATOM 0 H VAL A 29 -0.076 2.669 1.791 1.00 0.00 H new ATOM 0 HA VAL A 29 2.649 2.248 1.450 1.00 0.00 H new ATOM 0 HB VAL A 29 0.712 3.894 -0.230 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.253 3.437 -2.092 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.035 4.383 -0.804 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.377 2.644 -0.963 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.459 1.829 -1.547 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.509 0.970 -0.394 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.066 1.605 0.139 1.00 0.00 H new ATOM 430 N ILE A 30 1.797 5.399 1.956 1.00 0.00 N ATOM 431 CA ILE A 30 2.317 6.717 2.297 1.00 0.00 C ATOM 432 C ILE A 30 3.047 6.690 3.635 1.00 0.00 C ATOM 433 O ILE A 30 4.090 7.324 3.797 1.00 0.00 O ATOM 434 CB ILE A 30 1.191 7.767 2.360 1.00 0.00 C ATOM 435 CG1 ILE A 30 0.455 7.839 1.021 1.00 0.00 C ATOM 436 CG2 ILE A 30 1.758 9.129 2.733 1.00 0.00 C ATOM 437 CD1 ILE A 30 -0.964 8.349 1.138 1.00 0.00 C ATOM 0 H ILE A 30 0.779 5.334 1.957 1.00 0.00 H new ATOM 0 HA ILE A 30 3.017 6.994 1.509 1.00 0.00 H new ATOM 0 HB ILE A 30 0.478 7.468 3.129 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.011 8.488 0.344 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.440 6.847 0.570 1.00 0.00 H new ATOM 0 HG21 ILE A 30 0.951 9.860 2.774 1.00 0.00 H new ATOM 0 HG22 ILE A 30 2.241 9.067 3.708 1.00 0.00 H new ATOM 0 HG23 ILE A 30 2.489 9.436 1.985 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -1.424 8.373 0.150 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -1.536 7.687 1.789 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -0.956 9.354 1.559 1.00 0.00 H new ATOM 449 N GLN A 31 2.494 5.951 4.591 1.00 0.00 N ATOM 450 CA GLN A 31 3.094 5.841 5.915 1.00 0.00 C ATOM 451 C GLN A 31 4.347 4.973 5.874 1.00 0.00 C ATOM 452 O GLN A 31 5.458 5.457 6.094 1.00 0.00 O ATOM 453 CB GLN A 31 2.087 5.257 6.908 1.00 0.00 C ATOM 454 CG GLN A 31 1.078 6.272 7.420 1.00 0.00 C ATOM 455 CD GLN A 31 0.590 5.955 8.820 1.00 0.00 C ATOM 456 OE1 GLN A 31 1.367 5.549 9.683 1.00 0.00 O ATOM 457 NE2 GLN A 31 -0.705 6.140 9.051 1.00 0.00 N ATOM 0 H GLN A 31 1.631 5.420 4.473 1.00 0.00 H new ATOM 0 HA GLN A 31 3.377 6.841 6.242 1.00 0.00 H new ATOM 0 HB2 GLN A 31 1.553 4.436 6.430 1.00 0.00 H new ATOM 0 HB3 GLN A 31 2.628 4.836 7.755 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.530 7.264 7.413 1.00 0.00 H new ATOM 0 HG3 GLN A 31 0.226 6.306 6.741 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -1.313 6.478 8.305 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -1.092 5.944 9.974 1.00 0.00 H new ATOM 466 N LYS A 32 4.162 3.688 5.592 1.00 0.00 N ATOM 467 CA LYS A 32 5.277 2.752 5.521 1.00 0.00 C ATOM 468 C LYS A 32 6.279 3.178 4.452 1.00 0.00 C ATOM 469 O LYS A 32 7.490 3.075 4.646 1.00 0.00 O ATOM 470 CB LYS A 32 4.767 1.340 5.223 1.00 0.00 C ATOM 471 CG LYS A 32 3.877 0.772 6.315 1.00 0.00 C ATOM 472 CD LYS A 32 4.665 0.483 7.582 1.00 0.00 C ATOM 473 CE LYS A 32 4.003 -0.604 8.415 1.00 0.00 C ATOM 474 NZ LYS A 32 2.720 -0.141 9.013 1.00 0.00 N ATOM 0 H LYS A 32 3.249 3.271 5.409 1.00 0.00 H new ATOM 0 HA LYS A 32 5.781 2.753 6.487 1.00 0.00 H new ATOM 0 HB2 LYS A 32 4.213 1.353 4.284 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.620 0.677 5.080 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.076 1.477 6.536 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.406 -0.145 5.961 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.677 0.176 7.320 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.751 1.394 8.174 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.818 -1.478 7.790 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.681 -0.917 9.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.300 -0.910 9.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.900 0.677 9.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.063 0.134 8.255 1.00 0.00 H new ATOM 488 N HIS A 33 5.765 3.658 3.324 1.00 0.00 N ATOM 489 CA HIS A 33 6.615 4.102 2.225 1.00 0.00 C ATOM 490 C HIS A 33 6.380 5.578 1.919 1.00 0.00 C ATOM 491 O HIS A 33 5.637 5.921 0.999 1.00 0.00 O ATOM 492 CB HIS A 33 6.350 3.261 0.976 1.00 0.00 C ATOM 493 CG HIS A 33 6.115 1.811 1.268 1.00 0.00 C ATOM 494 ND1 HIS A 33 7.036 1.016 1.917 1.00 0.00 N ATOM 495 CD2 HIS A 33 5.056 1.013 0.997 1.00 0.00 C ATOM 496 CE1 HIS A 33 6.553 -0.209 2.032 1.00 0.00 C ATOM 497 NE2 HIS A 33 5.353 -0.237 1.482 1.00 0.00 N ATOM 0 H HIS A 33 4.765 3.749 3.147 1.00 0.00 H new ATOM 0 HA HIS A 33 7.654 3.973 2.527 1.00 0.00 H new ATOM 0 HB2 HIS A 33 5.481 3.663 0.455 1.00 0.00 H new ATOM 0 HB3 HIS A 33 7.199 3.354 0.299 1.00 0.00 H new ATOM 0 HD1 HIS A 33 7.947 1.325 2.255 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.146 1.305 0.493 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.055 -1.045 2.497 1.00 0.00 H new ATOM 505 N SER A 34 7.018 6.447 2.696 1.00 0.00 N ATOM 506 CA SER A 34 6.875 7.887 2.511 1.00 0.00 C ATOM 507 C SER A 34 7.003 8.260 1.037 1.00 0.00 C ATOM 508 O SER A 34 7.879 7.760 0.333 1.00 0.00 O ATOM 509 CB SER A 34 7.927 8.635 3.332 1.00 0.00 C ATOM 510 OG SER A 34 7.641 8.560 4.718 1.00 0.00 O ATOM 0 H SER A 34 7.639 6.180 3.460 1.00 0.00 H new ATOM 0 HA SER A 34 5.883 8.177 2.856 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.913 8.212 3.138 1.00 0.00 H new ATOM 0 HB3 SER A 34 7.961 9.679 3.021 1.00 0.00 H new ATOM 0 HG SER A 34 8.329 9.044 5.221 1.00 0.00 H new ATOM 516 N ASN A 35 6.122 9.143 0.579 1.00 0.00 N ATOM 517 CA ASN A 35 6.135 9.584 -0.812 1.00 0.00 C ATOM 518 C ASN A 35 7.558 9.882 -1.274 1.00 0.00 C ATOM 519 O ASN A 35 8.476 9.989 -0.461 1.00 0.00 O ATOM 520 CB ASN A 35 5.260 10.828 -0.982 1.00 0.00 C ATOM 521 CG ASN A 35 3.790 10.486 -1.125 1.00 0.00 C ATOM 522 OD1 ASN A 35 3.047 10.597 -0.030 1.00 0.00 O flip ATOM 523 ND2 ASN A 35 3.328 10.126 -2.208 1.00 0.00 N flip ATOM 0 H ASN A 35 5.391 9.567 1.150 1.00 0.00 H new ATOM 0 HA ASN A 35 5.733 8.779 -1.427 1.00 0.00 H new ATOM 0 HB2 ASN A 35 5.395 11.484 -0.122 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.588 11.382 -1.861 1.00 0.00 H new ATOM 0 HD21 ASN A 35 3.936 10.055 -3.024 1.00 0.00 H new ATOM 0 HD22 ASN A 35 2.337 9.899 -2.290 1.00 0.00 H new ATOM 530 N ILE A 36 7.732 10.015 -2.585 1.00 0.00 N ATOM 531 CA ILE A 36 9.042 10.302 -3.156 1.00 0.00 C ATOM 532 C ILE A 36 9.511 11.703 -2.778 1.00 0.00 C ATOM 533 O ILE A 36 8.768 12.676 -2.911 1.00 0.00 O ATOM 534 CB ILE A 36 9.028 10.174 -4.690 1.00 0.00 C ATOM 535 CG1 ILE A 36 10.416 10.472 -5.262 1.00 0.00 C ATOM 536 CG2 ILE A 36 7.990 11.111 -5.290 1.00 0.00 C ATOM 537 CD1 ILE A 36 10.707 9.740 -6.553 1.00 0.00 C ATOM 0 H ILE A 36 6.982 9.929 -3.271 1.00 0.00 H new ATOM 0 HA ILE A 36 9.733 9.566 -2.745 1.00 0.00 H new ATOM 0 HB ILE A 36 8.760 9.150 -4.952 1.00 0.00 H new ATOM 0 HG12 ILE A 36 10.507 11.545 -5.433 1.00 0.00 H new ATOM 0 HG13 ILE A 36 11.170 10.202 -4.523 1.00 0.00 H new ATOM 0 HG21 ILE A 36 7.992 11.009 -6.375 1.00 0.00 H new ATOM 0 HG22 ILE A 36 7.003 10.856 -4.903 1.00 0.00 H new ATOM 0 HG23 ILE A 36 8.230 12.140 -5.022 1.00 0.00 H new ATOM 0 HD11 ILE A 36 11.707 9.999 -6.900 1.00 0.00 H new ATOM 0 HD12 ILE A 36 10.649 8.665 -6.383 1.00 0.00 H new ATOM 0 HD13 ILE A 36 9.975 10.028 -7.308 1.00 0.00 H new ATOM 549 N LEU A 37 10.750 11.799 -2.307 1.00 0.00 N ATOM 550 CA LEU A 37 11.320 13.082 -1.911 1.00 0.00 C ATOM 551 C LEU A 37 11.707 13.907 -3.135 1.00 0.00 C ATOM 552 O LEU A 37 12.203 15.021 -2.977 1.00 0.00 O ATOM 553 CB LEU A 37 12.545 12.865 -1.021 1.00 0.00 C ATOM 554 CG LEU A 37 12.266 12.342 0.389 1.00 0.00 C ATOM 555 CD1 LEU A 37 13.543 11.818 1.027 1.00 0.00 C ATOM 556 CD2 LEU A 37 11.646 13.434 1.249 1.00 0.00 C ATOM 0 H LEU A 37 11.378 11.004 -2.190 1.00 0.00 H new ATOM 0 HA LEU A 37 10.563 13.630 -1.350 1.00 0.00 H new ATOM 0 HB2 LEU A 37 13.213 12.164 -1.521 1.00 0.00 H new ATOM 0 HB3 LEU A 37 13.080 13.811 -0.937 1.00 0.00 H new ATOM 0 HG LEU A 37 11.557 11.517 0.317 1.00 0.00 H new ATOM 0 HD11 LEU A 37 13.324 11.450 2.030 1.00 0.00 H new ATOM 0 HD12 LEU A 37 13.945 11.005 0.422 1.00 0.00 H new ATOM 0 HD13 LEU A 37 14.276 12.622 1.087 1.00 0.00 H new ATOM 0 HD21 LEU A 37 11.454 13.045 2.249 1.00 0.00 H new ATOM 0 HD22 LEU A 37 12.331 14.279 1.314 1.00 0.00 H new ATOM 0 HD23 LEU A 37 10.708 13.761 0.801 1.00 0.00 H new TER 568 LEU A 37 HETATM 569 ZN ZN A 181 3.678 -1.441 1.720 1.00 0.00 ZN